600888073
USER'S GUIDE  FOR  EXECUTING OZIPM-4 WITH CBM-IV OR
               OPTIONAL  MECHANISMS

                     Volume  1

Description of the Ozone Isopleth Plotting Package
                    Version  4
                        by

                     H.  Hogo
                    M. W. Gery
            Systems  Applications, Inc.
              101  Lucas Valley Road
              San  Rafael, CA  94903

             Contract  No. 68-02-4136
                 Project Officer

                 Marcia C. Dodge

    Atmospheric  Chemistry and Physics Division
     Atmospheric Sciences Research Laboratory
        Research Triangle Park, NC  27711

     ATMOSPHERIC SCIENCES RESEARCH LABORATORY
        OFFICE OF RESEARCH AND DEVELOPMENT
       U.S.  ENVIRONMENTAL PROTECTION AGENCY
        RESEARCH TRIANGLE PARK, NC  27711

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USER'S GUIDE FOR EXECUTING OZIPM-4 WITH CBM-IV OR
               OPTIONAL MECHANISMS

                     Volume 1

Description of the Ozone Isopleth Plotting Package
                    Version 4
                        by

                     H. Hogo
                    M. W. Gery
            Systems Applications,  Inc.
              101 Lucas Valley Road
              San Rafael, CA  94903

             Contract No. 68-02-4136
                 Project Officer

                 Marcia C. Dodge

    Atmospheric Chemistry and Physics Division
     Atmospheric Sciences Research Laboratory
        Research Triangle Park,  NC  27711

     ATMOSPHERIC SCIENCES RESEARCH LABORATORY
        OFFICE OF RESEARCH AND DEVELOPMENT
       U.S. ENVIRONMENTAL PROTECTION AGENCY
        RESEARCH TRIANGLE PARK,  NC  27711

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                                DISCLAIMER
     This report has been reviewed by the Atmospheric Sciences Research
Laboratory, U.S. Environmental Protection Agency, and approved for publi-
cation.  Approval does not signify that the contents necessarily reflect
the view and policies of the U.S. Environmental Protection Agency, nor
does mention of trade names or commercial products constitute endorsement
or recommendation for use.

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                                 ABSTRACT
     The U.S. Environmental Protection Agency is continuing to recommend
the use of the Empirical Kinetic Modeling Approach (EKMA) as a procedure
for relating levels of photochemical ozone to levels of volatile organic
compounds and oxides of nitrogen.  In a recent study Systems Applications
developed a new chemical mechanism called the Carbon-Bond Mechanism-IV
(CBM-IV), which provides a complete and verified description of urban smog
chemistry.  In this study, the CBM-IV has been incorporated into a new
computer program called Ozone Isopleth Plotting with Optional Mechanisms-
Version 4 (OZIPM-4).  This program is designed to be used with EKMA to
calculate the emission reductions needed to achieve the air quality
standard for ozone.  The OZIPM-4 program can accept as input chemical
mechanisms other than the CBM-IV.  Recent updates and improvements to the
OZIPM-4 program are discussed herein, along with the CBM-IV mechanism.
OZIPM-4 expands on earlier codes by providing a wider compatibility
between computers, an improved Isopleth plotting package, expanded user
interaction with control strategy calculations, and a new option for
determining credits for carbon monoxide emissions reductions.  Volume 1 of
this report serves as the User's Manual for OZIPM-4.  It contains both a
detailed description of OZIPM-4 and a discussion of the input and output
requirements and options available for exercising either the default CBM-
IV mechanism or an optional mechanism.  Five examples of OZIPM-4 input and
output files are also included.  Volume 2 contains the listing of the
FORTRAN computer code.  A magnetic tape or floppy disk of this code is
also available from Systems Applications.

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                                 CONTENTS
Disclaimer	   ii
Abstract	  111
Tables    	  vii
Figures   	 vi 11

    1.  Overv 1 ew	    1
            Background and purpose	    1
            Limitations	    3
            Basic definitions	    4
                Kinetic mechanism	    4
                Precursors of ozone	    5
                Simulation	    5
                Ozone Isopleth diagram	    5
                Reactivity	    5
                Default values	    7
                Diagram point	    7
                Spline Interpolation	    7
            Summary of input data	    7
            Output options	    8

    2.  Technical Discussion	   11
            Conceptual basis for the OZIPM-4 Kinetic Mechanism	   11
            Computational procedures	   13
                Data-preparation steps	   13
                Determination of initial concentrations	   14
                Mathematical formulation of concentration
                change processes	   15
                Description of numerical integration	   21
            Generation of Isopleth Diagrams	   23

    3.  Description of OZIPM-4 Options	   27
            Chemical kinetic mechanism	   29
                Input of an optional mechanism	   29
                Modification of rate constants	   33
                ZENITH option	   34
            Site-specific information	   35
                Place and date	   36
                Dilution rate	   37
                Input of hourly mixing heights	   37
                Temperature	   37

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               Surface deposition	    38
               Initial conditions of transported species	    38
               Simulation starting and ending times	    39
               Emissions	    40
               Reactivity of  initial mix and VOC emissions	    41
           Output options	    41
               Performing a single simulation (CALC).	    41
               Calculating VOC control requirements  for a
                  specific case  (EKMA)	    42
               Carbon monoxide emission credits	    45
               Generating an  isopleth  diagram (ISOP)	    46
               ISOPLETH  Option	    46
               TITLE Option	    47
               PLOT Option	    47
               SPECIES Option	    48
               ALREADY Option	    48
               ACCURACY  Option	    49

    4.   Using  the CBM-IV  in OZIPM-4	    53
           Default CBM-IV mechanism	    53
           Default photolysis rate constants	    54
           Default VOC and NMOC  reactivities	    56
           Selecting a user-specified  organic reactivity	    61

    5.   User's Guide	    67
           Format of input data	    67
           Program-generated  error messages	    68
               Fatal error messages	    68
               Nonfatal  error messages	    69
           Computer considerations	    69
               Language  considerations	    69
               Use of CALCOMP routines	    71

    6.   Examples  of OZIPM Runs	   107
           Example  1  (CALC using CBM-4)	   107
           Example  2  (CALC using optional  mechanism)	   108
           Example  3  (EKMA using CBM-4)	   108
           Example  4  (EKMA using CBM-4 and Appendix B
               procedures)	   110
           Example  5  (ISOP using optional  mechanism)	   110

References	   201

Appendixes
    A   Carbon-Bond  Mechanism (CBM-IV)
    B   CBM-IV Carbon-Bond Groups for Organic Species
                                     VI

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                                  TABLES
Number                                                                Page

   1  Carbon Numbers of Carbon-Bond Groups for
        Primary Species	    54

   2  CBM-IV Photolysis Reactions	    55

   3  N02 Photolysis Rate Constants Stored 1n OZIPM-4	    57

   4  Photolysis Reaction Rate Ratios Stored 1n the OZIPM-4	    58

   5  Carbon Fractions for Transported NMOC	    59

   6  Reactivity of initial mix and VOC emissions	    60

   7  Carbon Bond Splits for Los Angeles Ambient Measurements	    62

   8  Input Format for OZIPM-4 Options	    72

   9  Files Used by OZIPM-4	   106

 A-l  The CBM-IV Mechanism	   A-2

 B-l  Molecular Weights of Molecules	   B-2

 B-2  Species Profiles by Bond Groups for CBM-IV	  B-10
                                   vii

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                                  FIGURES



Number                                                               Page

   1  Example ozone isopleth diagram	     6

   2  Graphical depiction of mixing height
        "characteristic curve"	    19

   3  Illustration of the tracing procedures used to construct
        an Isopleth diagram	    25

   4  Future ozone transport as a function of
        present transport	    44
                                     VTM

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                                 SECTION  1

                                 OVERVIEW
BACKGROUND AND PURPOSE

     The U.S. Environmental Protection Agency (EPA) recommends two
approaches for formulating State Implementation Plans (SIP) for attainment
of the ozone National Ambient A1r Quality Standard (NAAQS).  One of these
1s the city-specific Empirical Kinetic Modeling Approach (EKMA), which is
described 1n a guideline document Issued 1n March 1981 (EPA, 1981).  The
other approach refers to the use of large, sophisticated air quality simu-
lation models (AQSMs) such as the Systems Applications Urban Airshed
Model.

     EKMA was developed as a procedure for relating levels of photochemi-
cal oxidants (expressed as ozone) to levels of nonmethane organic com-
pounds (NMOC) and oxides of nitrogen (NOX) (EPA, 1977); it utilizes a set
of isopleths that depict maximum afternoon concentrations of ozone as a
function of the following parameters:

     Morning concentrations of NMOC and NOX (which may include precursors
     transported from upwind sources);

     Emissions of volatile organic compounds (VOC), NOX, and other species
     (such as carbon monoxide) occurring during the day;

     Meteorological conditions; and

     Reactivity of different VOC and NMOC mixtures.

The isopleths are developed through multiple computer simulations using
different levels of NMOC and NOX concentrations.  The calculated maximum
hourly ozone concentrations are then used to generate ozone concentration
isolines that are plotted as a function of initial precursor concentra-
tions.  These isopleths are used to compute the percent reduction in emis-
sions that is needed to lower peak ozone to the NAAQS of 0.12 ppm.

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     A computer program was  developed  to readily generate the ozone iso-
pleth for EKMA users.   This  program, which  is called the Ozone Isopleth
Plotting Package (OZIPP),  has  been  documented by Whitten and Hogo
(1978a).  Since its formulation, more  sophisticated versions of the OZIPP
have been developed:

     OZIPM—Version l~a computer routine with the capability of accepting
     different chemical kinetics mechanisms as input (Whitten and Hogo,
     1978b).

     OZIPM—Version 2~this  version of OZIPM contains some code modifica-
     tions to the original version  so  that  it can be used easily on dif-
     ferent computer systems;  it also  has the capability of calculating
     the needed percent reduction  in VOC without first generating an  iso-
     pleth (Gipson, 1984).

     OZIPM—Version 3—a newer mechanism, called the CBM-X, was incorpor-
     ated into this version.  The  results of that work are described  in
     Hogo and Whitten (1985) and Whitten et al.  (1985).

     OZIPM—Version 4—the current  version—Is an update to OZIPM-3.   This
     version requires less computer memory  and some program modifications
     have been made to correct computer errors associated with OZIPM-3.
     In addition, a new mechanism  called CBM-IV  (Gery, Whitten, and
     Killus, 1988) has been  coded  into this version.  OZIPM-4 also con-
     tains a new option for  specifically determining future-year ozone
     levels resulting from changes  in  carbon monoxide emissions.

     The purpose of this two-volume report  is to provide guidelines for
using OZIPM-4 with the CBM-IV (or  other mechanisms).  This volume serves
as the User's Manual for OZIPM-4.   Section  2 of  this volume contains  an
overall technical description.  Section 3 presents  a detailed description
of the different input and output  options available with the OZIPM-4.
Section 4 provides guidance  on the selection of  input options when using
the CBM-IV stored in OZIPM-4.  Section 5  contains a  summary of  the options
discussed 1n Sections 3 and  4, and serves as a quick reference  guide  for
the user.  Section 6 contains examples of model  runs that  demonstrate the
use and flexibility of OZIPM-4.  Volume 2 contains  the computer code  list-
ing for OZIPM-4.  A magnetic tape  of this program can  be purchased from
the National Technical Information Service, Springfield, Virginia 22161,
telephone (703) 557-4650, or from  Systems Applications,  Inc.,  101  Lucas
Valley Road, San Rafael, California 94903,  telephone  (415)  472-4011.

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LIMITATIONS

     OZIPM-4 has a limited applicability to ozone problems within,
or Immediately downwind of, large urban areas and thus should not be
applied to the following situations unless special attention 1s given to
current limitations and assumptions:

     The rural ozone problem;

     Situations in which transported ozone and/or precursors are clearly
     dominant (i.e., multiday transport situations);

     Cases 1n which the maximum ozone concentration occurs at night or in
     the early morning; and

     The development of control strategies for single or small groups of
     emission sources.

The validity of an ozone isopleth diagram generated by OZIPM-4 for a par-
ticular city may be limited by the following considerations:

     The kinetic mechanism used to describe the transformations of NMOC
     and NOX;

     The physical assumptions used to formulate the trajectory model coded
     into OZIPM-4;

     The meteorological data and assumptions used to specify required
     OZIPM-4 parameters;

     The availability and reliability of current ozone data, precursor
     concentration data, and VOC, NOX, and CO emission inventories;

     The mathematical assumptions needed to integrate the differential
     equations formulated within OZIPM-4; and

     The interpolations needed to generate isopleths from the results of a
     number of computer simulations.

Because these considerations are part of the basic definitions and con-
cepts that constitute OZIPM-4 and EKMA, they are explained more fully in
the following sections.

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BASIC DEFINITIONS

Kinetic Mechanism

     A kinetic mechanism is a set of chemical reactions and rate constants
that describes some chemical process.  Using a kinetic mechanism, one can
derive coupled, first-order, nonlinear, ordinary differential equations
that describe the rates of change of pollutant concentrations with time.
These equations can then be integrated with a computer to simulate the
changing pollutant concentrations in a smog chamber or in the atmosphere.

     The original version of this program (OZIPP) used a two-hydrocar-
bon/NOx mechanism to describe the photochemical formation of ozone (Dodge,
1977).  In that mechanism, propylene and butane are used as surrogates to
represent the urban mix of emissions.  The propylene-to-butane ratio of
1:3 in that mechanism cannot be adjusted to account for the changing reac-
tivity of the urban hydrocarbon mix.  Because of this and other short-
comings of the original OZIPP program, many users indicated the need for a
more flexible chemical mechanism.  The Carbon-Bond Mechanism-Ill (CBM-III)
(Killus and Whitten, 1984) was one such mechanism.  An expanded version of
the CBM-III known as the extended Carbon-Bond Mechanism (CBM-X) was later
Incorporated in OZIPM-3 as the default chemical mechanism.  Now, a new
condensed mechanism, the CBM-IV (Gery, Whitten, and Killus, 1988), has
been Included in the OZIPM-4.

     Use of the CBM-IV in OZIPM-4 provides the following advantages:

     (1)  The CBM-IV 1s more responsive to a wider range of reactivity
          than earlier mechanisms.

     (2)  Reactivity 1s more clearly defined as a function of more and
          better resolved reactivity groups.

     (3)  The CBM-IV is based on the most recent kinetic and product data
          available at the time of its development.

     (4)  The CBM-IV has been validated with more extensive smog chamber
          data than that used to validate earlier mechanisms.
 Precursors  of  Ozone

      Precursors  of ozone  are  the  chemical  species that  react  to  form
 ozone.   The primary  precursors  are  total organic compounds  (TOC)  and
 oxides  of nitrogen (NOX).   The  EPA  guidelines  (EPA,  1981) on  the use
 of city-specific EKMA contain two definitions  of organic compounds.   The

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first definition, termed "VOC" or volatile organic compounds,  represents
the sum of the reactive organic emissions included in emission inven-
tories.  The second definition, termed "NMOC" or nonmethane organic com-
pounds, represents ambient measurements of all organic compounds other
than methane.  Both VOC and NMOC are organic precursors of ozone.  Methane
1s not considered a precursor because it reacts very slowly.  In this
document, organic compounds associated with emission inventories will be
termed "VOC".  Organic compounds associated with the background and ini-
tial concentrations in the surface and aloft layers will be termed "NMOC"
because these are typically associated with ambient measurements rather
than with emission inventories.  NOX, as used in this report,  signifies
the sum of the concentrations of nitric oxide (NO) and nitrogen dioxide
(N02).
Simulation

     A computer simulation involves the calculation of the concentrations
of pollutants found in the kinetic mechanism as a function of time.  Con-
centrations are reported at various times specified by the user.  The
calculations involve the integration of a set of coupled, first-order,
nonlinear, ordinary differential equations defined by the kinetic mechan-
isms that describe the chemical and physical processes underlying the
model.  User-specified assumptions about initial precursor concentrations,
emission patterns, dilution, transported pollutants, reactivity, and light
Intensity are incorporated in each simulation.
Ozone Isopleth Diagram

     An ozone isopleth diagram shows curved isolines linking constant,
maximum, one-hour average ozone concentrations as a function of the VOC
and NOX emissions that were predicted to have produced these concentra-
tions.  An isopleth generated by OZIPM-4 is illustrated in Figure 1.  The
NMOC and NOX coordinates associated with any point on a single, curved
isoline produced the same maximum concentration of ozone during simula-
tions.  In OZIPM-4, 121 simulations are normally performed to produce such
a diagram.
Reactivity

     This is a property of the precursors that governs the rate and extent
of ozone production.   In general, a more reactive organic compound or
mixture will produce more ozone, or produce ozone more rapidly than a less
reactive compound or mixture.  Different kinetic mechanisms will represent
reactivity differently.

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Default Values

     Certain parameters are needed to run OZIPM-4.   The default values are
the values of these parameters that will be used unless other values are
entered in the Input data.  For example, the default value for the highest
NMOC used in the construction of an Isopleth diagram is 2.0 ppmC.  If no
number is entered 1n the input data for this parameter, OZIPM-4 will use
2.0 by default.
Diagram Point

     Any point on an ozone Isopleth diagram 1s associated with three con-
centrations:  initial NMOC and NOX precursor concentrations, and a maximum
one-hour average ozone concentration corresponding to the initial NMOC and
NOX levels.  A set of these three parameters is termed a diagram point.
The ozone concentrations at some diagram points are determined from actual
computer simulations, while the ozone concentrations at intermediate
diagram points are interpolated from the concentrations at the simulated
diagram points.
Spline Interpolation

     Spline Interpolation is used to determine the ozone concentrations
between diagram points for which ozone concentrations have been calculated
by computer simulations.  A spline function 1s similar to a wire con-
strained to touch certain points.  If the wire is pulled taut, it will
bend at each point, but will be straight between points.  If the tension
is reduced, the wire will provide a smooth curve that touches the
points.  The hyperbolic spline functions used to interpolate between cal-
culated diagram points in OZIPM-4 have an adjustable tension factor analo-
gous to the tension on a wire.  Interpolations are performed internally by
the OZIPM-4, and usually there is no need for the user to be directly
concerned with the spline functions.
SUMMARY OF INPUT DATA

     Input parameters that can be specified by the user when performing an
OZIPM-4 calculation include:

     A new chemical kinetic mechanism;

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     The  zenith-angle-dependence of the photolysis rates in the chemical
     mechanism;

     Latitude;

     Longitude;

     Time zone;

     Date;

     Morning and  afternoon  mixing  heights  (also called mixing depths)  or
     hourly mixing depths;

     Hourly temperature variation;

     The  simulation start and  stop times;

     Concentrations of NMOC, NOX,  CO,  ozone,  and  up  to 10  other  species in
     the  air above the mixed layer due to  transport  aloft  (note  that these
     cannot be  varied in time);

     Concentrations of NMOC, NOX,  CO,  ozone,  and  any other chemical  spe-
     cies transported in the surface  layer;

     Background concentrations of  NMOC,  NOX,  and  ozone.  The  background
     represents the minimum levels in  both the surface layer  and aloft
     that could be achieved if all urban emissions were  reduced  to zero
     (i.e., continental background);

     VOC, NOX,  and CO emissions  at each  hour;

     Organic reactivity. Four reactivities  can be specified: background,
     initial, aloft, and emitted.  However,  each  type of reactivity is
     fixed in time for each diagram point  and at  every point  on  the dia-
     gram;

     NOX  reactivity (initial fraction  of NOX that is N02);

     Surface deposition as  a function  of time for up to  10 species.


OUTPUT OPTIONS

     The  major function of  OZIPM-4 is  to estimate the NMOC reductions
needed to achieve the ozone air  quality  standard. The output depends on
the option selected by the  user.  Three  types of  output  can be  requested:

                                   8

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     (1)  Perform a single calculation for a specified set of initial
          concentrations.

     (2)  Compute VOC emission reduction needed to achieve the 03 standard
          of 0.12 ppm without generating an 03 isopleth.

     (3)  Generate an 03 Isopleth.

In addition, the user may  generate isopleths for species  other than ozone
and perform off-line (CALCOMP) plotting.

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10

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                                 SECTION  2

                           TECHNICAL DISCUSSION
     The OZIPM-4 is a trajectory-type model designed to simulate ozone
formation 1n urban atmospheres.  The model consists of two distinct compo-
nents:  The first 1s a trajectory-based kinetic simulation model that
mathematically simulates the physical and chemical processes taking place
in the atmosphere; the second uses the simulation results to calculate a
control strategy for a specific test case or to construct an ozone
Isopleth diagram.  This section describes the conceptual basis of the
kinetics model and the mathematical techniques used to perform a simu-
lation.
CONCEPTUAL BASIS FOR THE OZIPM-4 KINETIC MECHANISM

     In the OZIPM-4 kinetics model, a column of air containing ozone and
precursors is transported along an assumed trajectory.  As the column
moves, it encounters fresh precursor emissions that are uniformly mixed
within the column, which 1s assumed to extend from the earth's surface
through the mixed layer.  The assumed horizontal dimensions of this column
are such that the concentration gradients are small enough to make the
horizontal exchange of air between the column and its surroundings
insignificant.  The air within the column is assumed to be uniformly mixed
at all times.

     At the beginning of a simulation, the column is assumed to contain
some specified initial concentrations of NMOC and NOX.  As it moves along
the assumed trajectory, the height of the column can change because of
temporal and spatial variations in mixing height; it is assumed to change
with time during a user-selected period, and to be constant before and
after that period.  As the height of the column increases, its volume
increases, and air above from the inversion layer is mixed in.  Pollutants
above the mixed layer are described as "transported above the surface
layer" or "transported aloft."  Any ozone or ozone precursors above the
mixed layer that are mixed into the column as it expands are assumed to be
rapidly mixed throughout the column.
                                     11

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     The kinetics model in OZIPM-4 also considers emissions of VOC, NOX,
and CO into the column as it moves along its trajectory.   The concentra-
tions of these species within the column are physically decreased by dilu-
tion due to the inversion rise, and physically increased both by entrain-
ment of pollutants transported aloft and by fresh emissions.  All species
react chemically according to the kinetic mechanism selected.  Certain
photolysis rates within that mechanism are functions of the intensity and
spectral distribution of sunlight, and they vary diurnally according to
time of year and location.

     The following assumptions and specifications describe the OZIPM-4
trajectory model:

     The air mass of interest is an imaginary air parcel (column) of fixed
     horizontal area at a diurnally varying uniform temperature, within
     which pollutants are well mixed.

     The region of the atmosphere containing the imaginary column is suf-
     ficiently homogeneous that horizontal diffusion does not affect pol-
     lutant concentrations within the column.

     The height of the column varies with time as specified by the user.

     The column contains specified initial concentrations of NMOC, NOX,
     and CO at the simulation starting time.

     Pollutants transported within the surface layer from outside the area
     of interest may be present in the column at the beginning of each
     simulation.  The pollutant concentrations due to transport  in the
     surface layer are normally assumed to be zero, but the user can
     specify other values for the NMOC, NOX, CO, and ozone concentrations
     transported within this  layer.

     Changes in pollutant concentrations within the column are calculated
     by computer simulation for a user-specified period.

     Entrainment of pollutants transported aloft is possible during the
     rise  of the mixed layer.  OZIPM-4 permits entrainment of NMOC, NOX,
     ozone, and a  limited number of other species, but the concentrations
     in the layer  aloft cannot be varied  in  time.

     Pollutants emitted into  the column after the starting time  can be
     represented by specifying additions  of  VOC, NOX,  and  CO, and  other
     species during each  hour.

     Zero  cloud cover  is  assumed.
                                  12

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     Other assumptions relating to the use of EKMA to predict control
requirements or changes in urban ozone concentrations as a result of
changes in precursor emissions are discussed in EPA (1981).
COMPUTATIONAL PROCEDURES

     This section presents a detailed description of the mathematical pro-
cedures used in OZIPM-4 to calculate the maximum one-hour average ozone
concentration that results from given initial concentrations of NMOC and
NOX.  These procedures are based on the physical and chemical processes
described in the last section.  Before the beginning of a simulation,
data-preparation steps are.performed by the program.  A simulation is con-
ducted by first determining concentrations at the starting time and then
numerically integrating the equations that form the basis of the model.
The numerical solution continuously yields species concentrations as a
function of time throughout the simulation period.  The following discus-
sion describes the data-preparation steps, the calculation of initial con-
centrations, the model formulation, and the numerical integration tech-
nique used.
Data-Preparation Steps

     Because all simulations performed by OZIPM-4 in generating an ozone
Isopleth diagram have identical conditions except for the initial NMOC and
NO,, concentrations, a data-preparation step 1s performed by the program
before the first simulation begins.  The purpose of this step is to elimi-
nate abrupt changes in photolytic rate constants and emission rates.
Elimination of these abrupt changes (i.e., discontinuities) is desirable
for three reasons:

     (1)  The integration scheme requires less computer time (discontinui-
          ties require the use of small time steps).

     (2)  The results are more accurate numerically (stepping past discon-
          tinuities without preparation can lead to errors).

     (3)  The atmosphere does not normally have discontinuities.  (The
          simulation of intermittent cloud cover or sudden changes in
          emissions is outside the scope of OZIPM.)

     The solar zenith angle is evaluated every hour using an algorithm
developed by Schere and Demerjian (1977).  The algorithm uses latitude,
                                  13

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longitude, time zone, and date as Input data to calculate photolytlc con-
stants.  A set of third-order polynomial spline functions 1s then genera-
ted so that the photolysis rate of N02 (based on the calculations of Jef-
fries, Sexton, and Arnold, 1987) can be calculated from a smooth curve for
any time of the day.  At a given zenith angle, all other photolysis con-
stants used in OZIPM-4 are assumed to be either proportional to the N02
photolysis rate or a function of the zenith angle when specified
explicitly by the user.

     Emission rates are expressed either as fractions of the initial pre-
cursors or as emission densities for each hour.  The emission rates are
converted to continuous functions for use in solving the differential
equations through a histogram-fitting algorithm described by Jeffries,
Sexton, and Salm-1 (1981).  The histogram-fitting algorithm replaced the
spline-fitting algorithm described in the original OZIPP manual because
the latter yielded widely oscillating functions.
Determination of Initial Concentrations

     Before a simulation can begin, the concentrations of all pollutant
species at the starting time must be determined by the program.  These
concentrations are derived from the initial concentrations of NMOC and NOX
that are specified by the user.  The concentrations of transported pollu-
tants are assumed to be zero unless otherwise specified by the INITIAL,
ALOFT. TRANSPORT or BACKGROUND options (see Section 3).

     The concentrations of the nonzero species are determined by the pro-
gram in the following manner:

     (1)  N02 is set to the initial NOX concentration multiplied by the
          N02/NOX fraction (N02/NOX fraction default is 0.25).

     (2)  NO is set to the initial NOX concentration multiplied by the
          quantity one minus the N02/NOX fraction.

     (3)  03 is set to the concentration transported in the  surface layer
          or to the background value, whichever is larger (default is
          zero).

     (4)  The concentrations of the organic species are determined from
          the assumed initial NMOC concentration and the assumed reac-
          tivity fraction.  Mathematically,


            [organic^ =  [NMOC] (Ri)/Cj                                (2-1)
                                   14

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where

     [organic], * the concentration of the i-th organic species in ppm

         [NMOC] = the concentration of the initial NMOC concentration, ppmC

            R.J  = carbon fraction of initial NMOC that is species i

            C.  = number of carbon atoms in species 1

    (5)  Two species (t^O and carbon monoxide) are set at nonzero concen-
         trations if they are not explicitly entered by the user.  H20 is
         set to a concentration of 20,000 ppm and carbon monoxide is set
         to 1.2 ppm initially, and 0.5 ppm aloft  (Baugues, 1987).


Mathematical Formulation of Concentration Change  Processes

     The kinetics model in OZIPM-4 mathematically simulates physical and
chemical processes taking place in the atmosphere.  This simulation is
accomplished by numerically integrating a system  of ordinary differential
equations that describe the effects of these processes on pollutant con-
centrations.  The result gives the concentration  of pollutants as a func-
tion of time.  The mathematical formulation of the system of differential
equations is described next.

     In OZIPM-4, five processes are assumed to affect pollutant concentra-
tions:

    (1)  Chemical reactions
    (2)  Dilution
    (3)  Entrainment of pollutants transported aloft
    (4)  Emissions
    (5)  Surface deposition

     Differential equations are used to describe  the time rate of change
of pollutant concentrations due to each process.  The total time rate of
change of each pollutant concentration is then simply equal to the sum of
all these effects.  Thus, the system of equations consists of one dif-
ferential equation for each species in the  kinetic mechanism.  The five
processes are described next.
                                 15

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Chemical Reaction Effects—

     The change in pollutant concentration due to chemical  reaction is a
function of the rates of the chemical  reactions.   The rate  of each reac-
tion is the product of a rate constant and a concentration  of each react-
ing species.  The photolytic rate constants are calculated  by procedures
that will be described later.  The concentration term for unimolecular or
pseudo-first-order reactions (such as  photolytic reactions) is simply the
concentration of the reactant.  Bimolecular reaction rates  are calculated
similarly, except that the concentration term 1s the product of the two
reactant concentrations.  For example, the reaction rate (RT) for the
reaction,

     NO + 03 - N02 + 02,                                            (2-2)

would be expressed as

     (RT)2 = k2 CNQ C^

where

    (RT)2 = rate of reaction 2, ppm min

    k2   =  rate constant for reaction 2, ppm"  m1n

    CNQ  =  concentration of NO, ppm

    CQ   =  concentration of Oj, ppm

If the rate constant varies as a function of temperature, then k2 would be
represented by the rate constant at 298 K, along with an activation energy
term (E/R), in degrees K, such that

     k2  (at temperature T) = k2gg x exp [E/R  (-^ - -|-)]   .

     The time rate of change of a species due to chemical reaction is
simply equal to the  sum of all rates  for those reactions in which the
species  is  a product minus the sum of the rates for those reactions in
which the species  is a reactant.  Thus,
                   (*T)pROD -  I  (RT)REAC                              (2-3)
            '   =  chemical  reaction contribution to the time
           /     rate  of  change of  species  i
                                 16

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     i(RT)pROD = the sum of all reaction rates in which
                 species i appears as a product

     z(RT)Rr«c = the sum of all reaction rates in which
                 species i appears as a reactant

Dilution Effects—

     The mathematical representation for simple dilution due to changes in
the mixing depth is a first-order decay process.  The rate of change due
to this effect can be represented as follows:

      dC,
              -DC,                                                  (2-4)
where
              dilution effect contribution to the time
              rate of change of pollutant species 1,
              ppm rnin"

          D » dilution factor, min   (function of time)


          C  » concentration of species 1, ppm
     The dilution factor  is calculated  in one of two ways depending on the
option chosen:  The first method of dilution assumes that the mixing  height
varies from a minimum  (or morning) mixing height to a maximum (afternoon)
mixing height in accordance with a "characteristic curve" derived empir-
ically from data taken during the St. Louis RAPS study  (Schere  and Demer-
jian, 1977).  The "characteristic curve" represents the fractional growth
in mixing height as a function of the fraction of daylight.  The fraction
of daylight is calculated as follows:


     c*=,^*,-«^ «* *i*.,-M,,i.4.     Time (current) - (time of sunrise
     Fraction of daylight = (time Of sunset) I (time of sunrise
                                 17

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     The mixing height at any given time is


          Mixing height = HQ + FQ x AH


    where

         HQ » mixing height at time of sunrise
              (calculated from the minimum mixing height)

         AH = maximum mixing height - HQ

         FQ » fraction of growth in mixing height.

     The "characteristic curve" is depicted  graphically in Figure 2.  Note
that before and after the inversion rise period, the dilution factor is
zero since there are no dilution effects for those periods.

     Two modifications were made to the characteristic curve concept to
facilitate its use.  First, a smooth curve through the points shown in
Figure 2 was used to avoid discontinuities.   Second, the mixing height at
the start of the simulation (usually 0800 hours) was used instead of HQ as
noted above since most simulations start after sunrise.

     The second method of dilution 1s the specification of hourly mixing
heights.  When hourly mixing depths are specified, the dilution factor at
each time step 1s calculated 1n the following manner:

    Dt  = H/Ht

where

    Dt  = dilution factor at time t, mln"1

    H
the rate of change in mixing depth
with time at time t, length min~*

mixing depth at time t, length.
Entrainment Effects--

     Pollutants above the mixed layer are subject to entrainment.  In
OZIPM-4, these are  limited to NMOC, N02, 03, CO, and up to 10 other
chemical species.   The mathematical treatment of entrainment assumes that
                                 18

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                              Characteristic Curve
    i.o,-
~  0.9
o>
*  0.8
o>
2  0.7
*  0.6
I  0.5
to
    0.4
    0.3
+j
u
£   0.2
    0.1
            0   0.1 0.2   0.3  0.4  0.5  0.6 0.7  0.8  0.9  1.0
        Sunrise                                        Sunset
                       Fraction of Daylight Hours

 Figure 2-     Graphical depiction of mixing height "characteristic curve."
                               19

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the concentrations aloft do not change with  time  and  that  they extend uni-
formly to at least the height of the afternoon mixed  layer.   The pollu-
tants entrained are assumed to mix rapidly within the enlarged surface
layer.  The mathematical expressions for the rates of change of the pollu-
tants are shown by the following equations:
"i'AL
                             HC
                                                                    (2-5)
                                                                    (2-6)
where
            'dC
               i
                       rdC
         HC.
              dt /AL,  \  dt /AL
                       the  contribution of  entrain-
                       ment to  the time rates  of  change
                       of species i  or hydrocarbon
                       species  j, respectively, ppm  min~]

                       dilution factor (i.e.,  the rate
                       constant at time t for  the mixing
                       height rise), min"1
                              m,j

                             1 AL


                         (CNMOC)AL
                    =   carbon fraction of the Cup

                    =   concentration of ozone, N02, and
                       up to 10 other species trapped
                       aloft, ppm

                    =   concentration of total nonmethane
                       organic compounds trapped aloft,
                       ppmC

                    =   number of carbon atoms in species
                       j
 It  should be noted that the effect of the change in mixing height  is the
 sum of  the dilution and the entrainment effects.
                                 20

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Emission Effects-

     Emissions are the fourth factor affecting the rate of change of pol-
lutant concentrations.  The rates of change due to emissions are equal to
the additional concentrations produced by the emissions.  Because equal
moles of emissions Into different volumes will produce different concen-
trations, 1t 1s necessary to adjust the relative emissions to reflect the
change 1n the column volumes due to the Inversion rise.  This 1s done
Internally 1n OZIPM-4 by first calculating the ratio of the starting
Inversion height to the current Inversion height.  (This 1s equivalent to
the ratio of Initial volume to the current volume.)  Before the Inversion
rise begins, this ratio 1s one.  After the Inversion rise has ceased, the
ratio 1s the Initial mixing height divided by the final mixing height.  In
general, the ratio (ft) 1s the ratio of the Initial mixing height to the
mixing height at time t.

     The rates of change due to the emissions are calculated from the
values of the emission rates (calculated using the Interpolating functions
described earlier), the ft ratio just described, and the reactivity
Inputs.  The equations for the rates of change due to emissions for each
of the affected species are shown below:
where
           f—IJ     - emission contribution to the rates
of change of species 1, ppm mln'1
          (E.)        " value of emission rate of species 1,
                       ppm min

     For these formulations, a conversion from ppmC to ppm is performed
for hydrocarbon species, and the reactivity of the hydrocarbons is taken
Into account.

     The normal emissions Input to OZIPM-4 1s 1n fractions of Initial NMOC
and NOX concentration, which gives ppm or ppmC emission rates.  Other
emissions options 1n OZIPM-4 allow the user to Input mass or molar emis-
sions rates.  Molar emissions input to OZIPM-4 must be converted to nor-
malized ppm units for the amount to be added each hour.  The different
emissions options available will automatically convert the emission
                                   21

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                     9   I
density from moles m~£hr~A  to the required units;  these options are dis-
cussed 1n Section 3.  To convert emissions of moles m"2hr"1 to ppm/hr,  one
multiplies by 24450 moles"1 for each hour and divides by the Initial
mixing height m to normalize the values.

     Carbon monoxide emissions can be treated explicitly using a new
option (CREDIT) discussed 1n Section 3.
Surface Deposition Effects—

     The deposition rate 1s a function of surface type and the Individual
species' reslstence to surface uptake.  In general, NO, W^, and 03 have
high deposition rates, whereas organic compounds have very low deposition
rates.  Species surface deposition can be treated 1n a manner similar to
that for dilution.  In OZIPM-4 the rate of surface deposition is equal to
the deposition velocity (1n units of cm/s) times the pollutant concentra-
tion divided by the height of the mixed layer.  Thus, the rate of change
of the pollutants can be expressed as:
                  r«,\
                     -,           - - V. x C, * H x 0.6
                      /Deposition

where Vd 1s the deposition velocity in units of cm/s, and H 1s the height
of the mixed layer (m), and 0.6 1s the conversion from cm/s to m/m1n.
Description of Numerical Integration

     The kinetics model 1n OZIPM-4 employs a Gear-type integration scheme
to numerically solve the set of differential equations described in the
previous section.  A detailed description 1s not given here because the
method 1s not unique to OZIPM-4, and the procedure has been described
elsewhere (Gear, 1971; Spellman and Hlndmarsh, 1975; Sherman, 1975).  The
Integration scheme initially uses a time step of 1 x 1Q    minutes (I.e.,
pollutant concentrations are to be calculated 1 x 10    minutes after the
start time).  Subsequent time step sizes are then computed by the Gear
type integration scheme according to the estimated error at each step.
The pollutant concentrations are calculated at each time step throughout
the simulation period.  (Once the final hour 1s reached, there 1s no
restriction on precisely matching the final time step, since the concen-
trations can be Interpolated back to exactly the last hour.)  A typical
simulation period takes from 150 to 200 time steps; about one-half of
these time steps are used  in simulating the first minute.
                                     22

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     The total rate of change of any species is the sum of the rates of
change due to dilution, entrainment, emissions, surface deposition, and
chemical reaction just described.  At each time step, the concentrations
of all species are calculated along with the current rates of change for
each species to predict the species concentration at the end of the time
step using a Taylor-series type polynomial.  The order of the polynomial
1s varied internally for optimum efficiency and is based on the values at
the beginning of the time step.  A corrective scheme then "corrects" the
new concentration values, updates the Taylor polynomials, and estimates
the average error.  The corrector is a set of linear equations based on a
Jacobian matrix whose elements are the set of partial derivatives of rate
of change of concentrations of each species with respect to each of the
other species.  OZIPM-4 utilizes a linear system solving package for
sparse matrices (i.e., those matrices in which most elements are equal to
zero).

     The integration method used in OZIPM-4 has been modified somewhat
from the version published by Spellman and Hindmarsh (1975).  For example,
the error estimation is performed relative to the current concentration of
a species rather than relative to its maximum concentration.  The method
utilizes the error estimate to determine the optimum step size and order,
so that the allowable error specified by the user is met with the minimum
number of integration steps.

     The final task performed during the integration of the differential
equations is determination of the maximum one-hour-average ozone concen-
tration.  Ozone concentrations are calculated for every minute of the
simulation.  This calculation is performed by interpolation between the
actual time steps used in the integration.  Running one-hour average con-
centrations are calculated using Simpson's rule and are updated every
minute.  The largest one-hour average concentration is then selected as
the maximum.
GENERATION OF ISOPLETH DIAGRAMS

     It is not necessary to use isopleth diagrams to perform EKMA calcula-
tions with the EKMA option in OZIPM-4.  However, though use of the EKMA
option will provide the target VOC control requirements, in some cases, an
isopleth diagram can provide additional diagnostic information.  These
circumstances include:

     The occurrence of a maximum (or maxima) along the line of constant
     NMOC/NOX ratio leading to two or more design ozone points (or a maxi-
     mum lower than the design ozone).
                                  23

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     A design ozone that does not fall  on  the line of  constant  NMOC/NOx
     ratio.

     The program cannot find the 0.12 ppm  (NAAQS) ozone  level.

     The program cannot find the design ozone concentration within 8 trys.

     The use of an isopleth diagram to  develop a better  understanding of
     the characteristics of the Isopleth curves.

     For situations that require an isopleth diagram,  the user  specifies
the maximum NMOC and NO  concentrations, respectively, for the  abscissa
and ordlnate.  The OZIPM-4 performs a series of 121  simulations to
generate predicted ozone concentrations on an 11 x  11  (NMOC  x NOX) rec-
tangular grid with points evenly spaced within the  specified  maxima.  From
these 121 simulations, the pollutant isolines are estimated  based on con-
touring procedures described by Sutcliffe  (1978).  The contouring proce-
dures are based on a tracing algorithm  that searches the rectangular grid
of data points and finds the diagram point with a value  just  greater than
the isoline of interest.  An Interpolation is then  performed  at the inter-
val of interest using a hyperbolic spline  interpolation  scheme  developed
by Cline (1974).

     The algorithm proceeds through the rectangular grid tracing the iso-
line from one edge of the diagram to another edge (Figure 3).  The four
outer edges of the rectangular grid beginning on the bottom  edge and mov-
ing counterclockwise are scanned until  an  interval  containing the desired
Isoline 1s found.  In the example shown 1n Figure 3, the isoline begins on
the left edge (edge 2).  The first point 1s the point  with a value just
greater than the Isoline value (point 1).   At point 1, a clockwise sweep
of the surrounding eight points (5 points, when the center point is an
edge point) determines (1) which interval  the isoline  intersects (hori-
zontal or vertical), the center point,  and the neighboring point and (2)
where the center point will be for successive scans.  The tracing proce-
dure is continued until an edge is again reached.

     The intersection of the isoline at some point  on  the interval between
the center point and the neighboring point (points  1 and I1  on Figure  3)
1s determined by a spline  interpolation scheme that uses all the data
points along the vertical or horizontal line.  Thus, in Figure 3, all  data
points along the left edge are used to determine the intersection of the
isoline with some point on the interval from point 1 to 1'.   The interpo-
lation scheme is repeated for each successive center point.   In Figure 3,
at point 13, all data points along the horizontal line containing points
13 and 13' are used to determine the intersection of the isoline with  some
                                  24

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FIGURE 3. Illustration of the tracing procedures used
to construct an isopleth diagram.
                   25

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point on the interval between points 13 and 13'.   The use of spline inter-
polation is an improvement over the use of strict linear interpolation
within the interval of interest.  The tracing procedure is repeated for
each isoline value specified by the user or by the default set stored
within the OZIPM-4 program.
                                  26

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                                SECTION 3

                      DESCRIPTION OF OZIPM-4 OPTIONS
     This section contains detailed description of the different options
and inputs available for use with the OZIPM-4 computer code.   Currently,
there are 26 options.  The first four letters of each option  have been
underlined to denote the required input code.  Briefly, these options are:

Optional Mechanism Input:

     MECHANISM - input a different chemical  kinetic mechanism

     ZENITH - input zenith angle dependence  of the photolytic rate con-
     stants for optional mechanism or revise zenith angle dependence for
     the default mechanism

City-Specific Inputs:

     PLACE - location of the site

     DILUTION - input minimum and maximum inversion heights

     MIXING - input hourly inversion heights

     TEMPERATURE - input hourly temperature  values

     DEPOSITION - input hourly surface deposition rates for specified
     species

     TRANSPORT - input surface layer and aloft conditions of NMOC, N0x»
     and 03

     INITIAL - input conditions of species transported in the surface
     layer other than NMOC, NOX, and 03

     ALOFT - input aloft conditions of species other than NMOC, NO , and
     0,
                                  27

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     BACKGROUND - input background conditions of NMOC,  NOX,  and 03

     EMISSIONS - input hourly emission fractions of VOC and  NOX

     MASSEMISS - input hourly mass emission densities of VOC and NOX

     MOLEMISS - input hourly molar emission densities of up  to 5 species

     REACTIVITY - Input reactivity of the initial NMOC mix and VOC emis-
     sions and the initial N02/NOX ratio

     CREDIT - input hourly emission fraction (or emission densities) of
     carbon monoxide (CO) and allow for change in CO in the  future year

Additional Simulation Options;

     TITLE - input simulation title

     TIME - input starting and ending times for computer simulations

     RATE - change chemical reaction rate constants (for testing purposes)

     SPECIES - input the species of interest for isopleths

     ACCURACY - change the accuracy of the simulation (error tolerance)
     and the tolerance for spline interpolation

     ALREADY - time saving option utilizing simulations from a previous
     run

     PLOT - perform off-line plotting (CALCOMP)

Program Output Options;

     EKMA - calculate VOC reductions needed to achieve the Oj standard of
     0.12 ppm

     CALCULATION - conduct a single simulation for a specified pair of
     initial NMOC and NOX concentrations

     ISOPLETH - construct an isopleth plot

The following dicussion  describes the use of these options.  Also, recall
that Section 5 describes  the specific format requirements for each option
discussed here.
                                  28

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CHEMICAL KINETIC MECHANISM

     As noted earlier, the CBM-IV is internally stored in the OZIPM-4
program.  However, the program has the capability to accept a chemical
mechanism other than the default CBM-IV.  This optional  kinetic mechanism
cannot contain more than 135 reactions and/or 60 species.  To input a
different kinetic mechanisms, the user must specify certain parameters:

     The total number of photolysis reactions (maximum of 20) and the
     reaction numbers that identify the photolysis reactions in the mech-
     anism.

     The total number of organic species included in the initial NMOC mix
     (maximum of 20), the names that identify these species, and the num-
     ber of carbon atoms in each.

     The fraction of total carbon that each organic species represents.

The following subsection discusses how mechanisms are coded into OZIPM-4.


Input of an Optiona1 Mechanism

     An optional mechanism is processed with the MECHANISM option code.
After MECHANISM is entered the following parameters are specified:  the
reaction identification number of the last reaction to be read, the total
number of photolysis reactions, the total number of organic species in the
initial mix, the mechanism input format, and the temperature.  The program
will then read the following line(s) in the following order:

     The list of photolysis reactions (up to seven on a line, twenty reac-
     tions maximum).

     The list of names for the organic species that are included in the
     initial NMOC mix (up to seven to a line, 20 species maximum).

     The list of carbon numbers for the organic species in the same order
     as above.

     After the list of carbon numbers for the species is read, the mechan-
ism itself is input.  Each reaction is input on a separate line.  Note
that the species names used in the kinetic mechanism must be consistent
(e.g., HO and OH will represent different species).

     There are currently two input formats for chemical reactions.  The
first format is similar to the formatting used in the CHEMK chemical kin-
etics program developed for the EPA (Whitten and Hogo, 1980).  This format


                                  29

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is provided for users who have chemical  mechanisms already set up for the
CHEMK program.  The CHEMK format allows  for up to 3 reactants and 4 pro-
ducts per input line.  Stoichiometric coefficients of one are assumed.  As
an example, the reaction 2NO + 02 * 2N02 must be written in the following
form:  NO + NO + 02 * N02 + N02.
CHEMK Reaction Input

     Each CHEMK-type reaction line allows input of the reaction identifi-
cation number, up to three reactants, up to four products, the rate con-
stant at 298 K, and the activation energy in degrees Kelvin.  Since the
Stoichiometric coefficients for all reactants and products in each reac-
tion are ignored in the CHEMK format, the user will need to rewrite cer-
tain reactions when using this format.  The following reaction provides an
example:

           RCHO + hv * 0.5 R02 + 1.5 H02    k3 = 0.0025 min"1        (3-3)

This reaction must be written so that all Stoichiometric coefficients are
equal to one.  This can be done by separating the reaction into several
reactions such that the sum of the new reactions will be equal to the
original reaction (3-3) at the same overall rate for all species.

In general we start with the form

                A + B + C * XjD + X2E + X3F     k4                   (3-4)


where the Xs are fixed such that

                      0 < Xj < X2 < X3 < 1.0 .

     For the example case [Reaction  (3-3)]

                RCHO + hv * 0.5 R02 + 0.5 H02 + 1.0 H02              (3-3)

the general Reaction (3-4) can be rewritten as four reactions:

                      A+B+C*D+E+F       k5                 (3-5)

                        A+B+C*E+F         kg                 (3-6)

                        A + B + C *  F             k?                 (3-7)

                        A + B + C *               kg                 (3-8)
                                 30

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where k4 = kc + kg + k7 + kg and the rate constants for Reactions (3-5)
through (3-8) are defined as follows:
                       k6
                            (X3 -
Using this scheme for the example Reaction (3-3), the four reactions are

                        RCHO + hv * R02 + H02 + H02    kg            (3-9)

                        RCHO + hv * H02 + H02          k1Q           (3-10)

                        RCHO + hv + H02                kn           (3-11)

                        RCHO + hv *                    k12           (3-12)

Rate constants for these reactions are

                        kg  « 0.5k3

                        k1Q * (0.5 - 0.5)k3 = 0

                        ku = (1.0 - 0.5)k3 = 0.5k3

                        k12 = (1.0 - 1.0)k3 = 0


Therefore, only Reactions  (3-9)  and  (3-11) are needed to represent  Reac-
tion (3-3), both reacting with k = 0.00125 min'1.  Note that  the  sum of
Reactions  (3-9) and  (3-11) is

                         RCHO +  hv * R02 + H02 + H02             (3-9)

                         RCHO +  hv * H0                          (3-11)
                         2RCHO  +  2hv  *  R02


which  is  the  same  as  Reaction  (3-3).   The  general  scheme  outlined  here
applies to  all  reactions that  can  be transformed  into  the form of  Reaction
(3-4).
                                 31

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EPASIM Reaction Input

     The second format for the chemical  reactions  allows  the user to input
nonunity stoichiometric coefficients for the products of  the reaction.
This format is an extension of the chemical  mechanism input format for  the
EPASIM chemical kinetics computer program (Overton,  1976).   This format
also allows the user to input up to nine products.  For example the reac-
tion

         EL + NO * 3 N02 - 2  NO + 0.5 H02 +  0.5(CHO)2 + 0.5 CH3C03

                   + 0.5 CH3COCHO + 0.5  CO

can be input as follows:

     (1)   EL + NO - 3 N02 - 2 NO + 0.5 H02

     (2)             * 0.5 CH02 + 0.5 ET03 + 0.5 ALLE + 0.5 CO
where the numbers on the left side represent the line input sequence.
Note that four character symbols are used in place of the actual species
symbols.  Each chemical reaction line contains up to three reactants, the
reaction Identification number, up to three products (with the associated
stoichiometric coefficient), the rate constant at 298 K, and the activa-
tion energy in degrees Kelvin.  If the reaction contains more than three
products, the extra products are input in a continuation line following
the first line, provided that a flag was placed in the first line to
denote the continuation sequence.

     The required format for this and the CHEMK reaction input lines is
explained in Section 5.  For both formats the last reaction must have a
reaction number corresponding to the number given on the MECHANISM line,
though it need not be the highest reaction number in the mechanism.  Rate
constants must be in min"1 for unimolecylar reaction, in ppm'^in"1 for
bimolecular reactions, and in ppnT^min   for termolecular reactions.  The
units of the activation energy (if used) must be in degrees Kelvin (K).

     Photolysis reactions can be treated in one of two ways when inputting
an optional mechanism  into OZIPM-4:

     (1)  The rate of photolysis for a particular species can be assumed
          to vary with zenith angle in a fashion similar to N02-  The rate
          constant for photolysis in such a case would then be expressed
          as some constant multiple of the rate constant for photolysis of
                                32

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          N02«   The user  would  designate  the  specific reaction as a
          photolysis reaction  (using  the  MECH option) and input this
          multiple in the rate  constant slot  for that reaction.  For
          example, if it  is  assumed that  the  photolysis of HNO,2 proceeds
          at a  rate equal to 0.1975 times the rate of photolysis of NC^,
          the user would  include  the  HN02 photolysis reaction number  as a
          photolysis reaction  and input a value of 0.1975 in the rate con-
          stant field of  the reaction line for HN02 photolysis.

     (2)   The rate of photolysis  for  a particular species can be varied
          with  zenith angle  in  a  fashion  that is not similar to fN^.   In
          this  case, the  user  should  input a  value of 1.0 in the location
          on the reaction line  where  the  rate constant  is placed.  The
          user  would then use  the ZENITH  option to input  (as a function of
          zenith angle) the  photolysis ratios relative  to N02 for the
          species of interest.  That  is,  one  does not input the absolute
          rates; but rather, a  relative rate  that, when multiplied by the
          N02 photolysis  rate  for that zenith angle, will yield the
          desired absolute rate.   The ZENITH  option  is  discussed in detail
          later in this subsection.   Again, the reaction  of interest  must
          be identified as a photolysis reaction with the MECHANISM
          option.

          Photolytic rate constants for N02 as a function of zenith angle
          are stored internally in OZIPM-4.  Normally,  when inputting a
          mechanism, the  user  would place a value of  1.0  in the rate  con-
          stant field of  the reaction line for N02 photolysis.  The user,
          however, has the option to  change the photolysis rate for this
          species.  For example,  to perform simulations with a  10 percent
          increase in the overall rate of N02 photolysis  for all zenith
          angles, the user would  input a  value of  1.10  in the rate con-
          stant field of  the N02  photolysis line.   In addition, the user
          can use the ZENITH option to include a  set  of new values at dif-
          ferent zenith angles  (see below).
Modification of Rate Constants

     Changes to any rate constant in the kinetic mechanism are made with
the RATE option.  On this line, the number of reactions with rate constant
changes is placed in columns 11-20.  If a nonzero number is entered in
columns 21-30, a special option is activated in which all  rate constants
are set to zero except the photolysis rate constants.  This allows the
user to test the emissions, photolysis constants, and dilution rates.   The
photolysis rate constants can be set to zero with a PLACE  option using a
location above the arctic circle, near the winter solstice.
                                33

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     If only certain rate constants are to  be  changed,  the  first  line
after the RATE line contains the numbers of the  reactions with  rate con-
stant changes (each located in separate 10-column fields; up to seven
reaction numbers may be placed on a line).   The  next  line(s) contains  the
new rate constants placed in the same location as that  of the correspond-
ing reaction numbers in the previous line(s).
ZENITH Option

     Immediately following the MECHANISM option,  the ZENITH option is used
to revise or input photolysis rates as a function of zenith angles.  In
addition to those for N02, photolysis values for  the following reactions
are stored in OZIPM-4 as default values for the CBM-IV:
(1)
(2)
(3)
(4)
(5)
(6)
(7)
03 + hv
FORM + hv
FORM + hv
ALD2 -i- hv
H202 + hv
OPEN + hv
MGLY + hv
*0( D)
* 2 H02 + CO
* CO
* X02 + 2H02 + CO + FORM
* 20H
* C203 + H02 + CO
* C203 + H02 + CO
Photolysis rates for these reactions are stored internally because these
rates are known to vary with zenith angle in a fashion that is different
from that of N02.  Consequently, it would not be accurate to treat the
photolysis of these species by coding a constant multiple of the N02 pho-
tolysis rate on the reaction lines as is done for the other photolysis
reactions.  For the first four reactions, separate zenith angle dependent
values, are stored in the OZIPM-4 and rate constants of 1.0 are used in
the mechanism.  However, the inputs for the last three reactions are
implemented differently because these functions depend on the functions
for the second and third (formaldehyde) reactions.  For H202 we use the
zenith angle function of formaldehyde to stable products (reaction 3) and
a rate constant ratio of 0.189.  The OPEN and MGLY photolysis reactions
use the zenith angle function of formaldehyde to radicals (reaction 2) and
rate constant ratios of 8.40 and 8.96, respectively.  The multiplication
factors (0.189, 8.40, and 8.96) are entered in the rate constant field of
the reaction line  (see Gery, Whitten, and Killus, 1988, for a discussion
of these rates).
                                 34

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     When using the CBM-IV mechanism, the ZENITH option can be used to
modify the default functions that are stored internally for the above
species.  It can also be used to consider the zenith angle dependency for
other species that are presently assumed to photolyze in a manner similar
to that of N02.  The user would input his choice of the ratio to N02 pho-
tolysis for these reactions at zenith angles of 0, 10, 20, 30, 40, 50, 60,
70, 78, and 86 degrees.  For example, if the user wishes to increase the
N02 photolysis rate by 10 percent at a zenith angle of 0 degrees only, the
user would input a value of 1.1 in Columns 11-20 of ZENITH option line
2.  A value of 1.0 would be entered in the subsequent fields of the option
lines.  (The use of a ratio to N02 photolysis was chosen because many of
the photolytic rate constants are reported as a ratio to N02 photolysis in
the literature.)  In addition, the rate constant of a photolysis reaction
(input with the MECHANISM option) can be used as an overall correction
factor to any zenith-angle-dependent function.  Section 5 shows the format
for the ZENITH option.

     When the MECHANISM option is invoked, all photolysis reactions are
assumed to vary as a function of zenith angle in a fashion similar to N02
photolysis.  Thus, the ZENITH option must be used when an optional mechan-
ism 1s Input Into OZIPM-4 if the photolysis reactions for species such as
03, FORM, and ALD2 vary with zenith angle in a fashion that is different
from the N02 photolysis.

     When an optional chemical mechanism is used, the user must follow the
procedures outlined here to ensure proper use of the photolysis reactions:

     The N02 photolysis reaction must be defined as the first reaction in
     the reaction list.

     All photolysis reactions will have an associated multiplication fac-
     tor, which is input as the rate constant on the individual reaction
     line (1n the MECHANISM option).  This factor is an overall multiplier
     of the photolysis rate of interest.

     For those photolysis reactions that do not vary with zenith angle in
     a fashion similar to N02, the user must invoke the ZENITH option
     immediately after the MECHANISM option.

     Only those reactions that do not vary with zenith angle similar to
     N02 need be entered with the ZENITH option.
SITE-SPECIFIC  INFORMATION

     Up to 15  options can be used to describe the initial and meteorologi-
cal conditions for the computer simulations.  These options are PLACE.
                                 35

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MIXING, DILUTION, TEMPERATURE, TRANSPORT, INITIAL,  BACKGROUND,  ALOFT,
DEPOSITION, and TIME.  Two different options,  EMISSIONS (or MASSMOLE or
MOLEMISS) and/or CREDIT can be used to describe emissions entering the air
parcel during the simulation.  The option REACTIVITY 1s used to specify
site-specific Information on the reactivity of the  initial  NMOC and NOX
ambient mix and the VOC and NOX emissions.
Place and Date

     In all OZIPM-4 runs, the rate constants of the photolysis reactions
1n the kinetic mechanism are varied in accordance with the diurnal change
1n sunlight intensity (or solar zenith angles) during the specified simu-
lation period.  This diurnal variation is calculated using a computer code
written by Schere and Demerjian (1977) that 1s Incorporated in OZIPM-4.
The user can adjust the photolysis rate constants to the area of interest
by changing the date or location, or both, from the default values of 21
June at Los Angeles, California.  The option is activated by the code word
PLACE.  The first three numeric fields of the PLACE line (columns 11
through 40) contain the latitude (decimal degrees north), longitude (deci-
mal degrees west), and time zone (hours from Greenwich Mean Time).  The
next three fields are used to specify the year, month, and day in columns
41-50, 51-60, and 61-70, respectively.  An additional line may be required
after the PLACE line 1f a nonzero value for the latitude or the longitude
is entered.  On this line, the name of the city of Interest is entered
between columns 1 and 24.  Therefore, even 1f the default values of 34.058
and 118.250 specifically are entered, a second line is required.  Users
Interested 1n the default location need not specify the latitude and long-
itude.

     The numerical time zones for the continental United States is as fol-
lows:
                 Numerical Time
                       Zone             Common Name

                      4.0           Eastern Daylight Time
                      5.0           Central Daylight Time
                      6.0           Mountain Daylight Time
                      7.0           Pacific Daylight Time
To produce  standard time simulations, even though the output will show
daylight time units, a false time zone can be created by incrementing the
                                36

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numerical time zone by one unit (hour).   Thus,  Pacific Standard  Time  pho-
tolysis constants would be generated if  a 8.0 were entered  instead  of the
7.0 (daylight) time zone.  The output should then show that solar noon
occurs near 1200 hours when the printing of solar noon is activated.
Dilution Rate

     Dilution in OZIPM-4 occurs as a result of the rise in the early morn-
Ing inversion.  Under default conditions, the inversion is assumed to rise
from 510 meters to 630 meters over a 7-hour period starting at 0800 LOT
using the characteristic curve.

     City-specific values for determining the characteristic-curve dilu-
tion rate are entered using the word DILUTION.  The values of the morning
mixing height, afternoon mixing height, inversion rise starting time, and
inversion rise stopping time are entered in the first four numeric fields
of the DILUTION line (i.e., columns 11-20, 21-30, 31-40, and 40-50,
respectively).  The starting and stopping time should be in 24-hour time
format, local daylight time.  For both default and specific conditions,
dilution is assumed not to occur outside the starting and stopping times.
Input of Hourly Mixing Heights

     The second form of treating dilution in OZIPM-4 allows the user to
input hourly inversion heights if such data are available or if the user
does not want to use the characteristic curve to calculate the mixing
height profile.  The user declares this option (MIXING) and gives the num-
ber of hours dilution is to occur.  The inversion heights are then entered
for the initial height and for the end of each hour.  Therefore, if there
are n hours of dilution, n+1 inversion heights are entered.  Dilution will
always start at the beginning of a simulation (i.e., zero time).  To have
a zero dilution rate for a certain number of hours, the same inversion
height should be given for those hours.  Note that zero cannot be used as
an inversion height.  Up to 24 hours of dilution may occur (corresponding
to 25 inversion heights).  Any measure of length may be used to specify
the mixing heights, but the unit of measure must be consistent for all
values entered.  The format for the MIXING option is given in Section 5.
Temperature

     Another option found  in OZIPM-4  is the variation  in temperature dur-
ing a simulation period.   The chemical kinetic mechanism can be dependent
on the variation of temperature.  As  the temperature rises, the kinetic
mechanism generally reacts more rapidly, leading to earlier formation of
                                 37

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ozone during the simulation period and  possibly higher  amounts  of  ozone.
Temperature values are input in a manner similar to  that  in  the MIXING
option (described earlier and in Section 5).   All  temperature values  must
be 1n units of degrees Kelvin.   If the  TEMPERATURE option is not used, the
default value is 303 K.  Another constant temperature value  may be set
using the MECHANISM option card (see Table 8).
Surface Deposition

     OZIPM-4 has the capability of treating dry deposition of gaseous
species such as ozone, nitrogen dioxide,  and sulfur dioxide.   Hourly depo-
sition velocities (1n units of cm/s)  are  input for each species of inter-
est.  The format, for surface deposition option (DEPOSITION) is the number
of species with nonzero deposition rates  followed by a series of lines
that contain the species name and the first six hours of surface deposi-
tion rates.  Additional hourly deposition rates are placed on lines fol-
lowing the first six hours of deposition  rates.  The user 1s  referred to
Section 5 for the format of the DEPOSITION option.
Initial Conditions of Transported Species

     The TRANSPORT option is used to input initial concentrations of 03,
NMOC, and N0£ transported 1n the surface layer and entrained from aloft.
If the default mechanism is used, the concentrations of the transported
species are entered on the first Input line.  If the user selects a dif-
ferent mechanism or wants to change the makeup of transported NMOC from
the default value, the format for the NMOC inputs is different.  Instead
of entering the concentration for NMOC transported in the surface layer, a
negative number is entered in that field on the TRANSPORT line.  Simi-
larly, a negative number is entered if there are organics entrained from
aloft.  These numbers must have absolute values equal to the number of
organic species in the initial mix.  Immediately following the TRANSPORT
line, the concentration of NMOC transported in the surface layer and the
fraction of the total organic for each organic species are input.  Simi-
larly, the concentration of NMOC aloft and the fraction of the total NMOC
for each organic species are input on the third line of the transport
option (or immediately following the TRANSPORT line if there is no surface
transport of NMOC).  Note that the fractions for the organic species in
these two cases can differ.  As is the case with all uses of the organic
species, the fractions must be placed in the same order as the original
list of names for the organic species input under the mechanism option.
Ozone  (surface and aloft) and N02  (surface and aloft) are input in the
same manner regardless of the mechanism used.
                                 38

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     To input species transported in the surface (or mixed)  layer other
than NMOC, 03, and N02, an INITIAL option can be used.   The  number of
transported species is placed on this line.  The next 1ine(s)  contains a
list of names of the species that are to have nonzero initial  concentra-
tions.  (Up to 60 species may have nonzero initial  concentrations.)  The
next line(s) contains the initial concentrations (ppm)  of the  species
listed on the previous line(s).  This INITIAL option is useful for con-
tinuing a calculation beyond the 24-hour limit of the model.

     To consider entrainment of species other than NMOC, 03, and N02. an
ALOFT option can be used.  The number of species with nonzero  concentra-
tions is placed on this line.  The next line(s) contains a list of names
of the species that are to have nonzero concentrations.  (Up to 10 species
may have nonzero initial concentrations.)  The next line(s)  contains con-
centrations (ppm) of the species listed on the previous line(s).  These
species will be entrained from aloft in a manner similar to that employed
for ozone, NMOC, and N02, as previously described.

     A set of background concentrations consisting of ozone, NMOC, and N02
can also be input by the user.  The background concentrations  represent
the lowest limits that can be set for the transport concentrations in the
surface and aloft layers.  Therefore, if the user specifies values for 03,
NMOC, or N02 on the TRANSPORT line lower than the background values, the
background values will be used.  The format for the BACKGROUND option is
similar to that for the TRANSPORT option except that only one set of val-
ues for 03, NMOC, and NOX is entered (see Section 5).

     In general, the concentrations of species transported  in the surface
layer and aloft remain constant for any simulation on an isopleth diagram.
The EKMA and the CREDIT options are the only options which  allow the user
to modify transported surface and aloft conditions for future year calcu-
lations.
Simulation Starting and Ending Times

     Optional starting and ending times can be entered with the TIME
option.  The starting and ending times (local daylight time, based on the
24-hour clock) are placed in the second (Columns 11-20) and third (columns
21-30) ten-column fields, respectively.  Times may be entered to the near-
est minute, but the time difference  (stop minus start) must not exceed 24
hours.  Both the starting and ending times are set back to default values
when a zero value is entered for the ending time.

     Starting and ending times can also extend beyond midnight into the
next day; the user need only specify the times.  Note that the maximum of
                                 39

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24 hours for a simulation 1s not confined to a 24-hour  period  from  mid-
night (0000 hr) to 2400 hours.
Emissions

     There are three ways in which emissions can be input to OZIPM-4:
the EMISSIONS, MASSEMISS, and MOLEMISS options.   The MASSEMISS option
allows the user to input VOC and NOX emissions in units of kg/km  (Gipson,
1984).  The hourly emission densities are converted to fractions of
initial concentrations within the program based  on the 0600 to 0900 mea-
sured NMOC and NOX concentrations, and the Initial mixing height (in
meters).  This procedure is described in the 1981 city-specific EKMA
guidelines (EPA, 1981).  The MOLEMISS option allows the user to input
emissions of VOC, NOX, and up to three other species (e.g., S02).  Note
that the user must input VOC and NOX. The units  of the hourly emissions
values are in either ppm (ppmC for VOC) or moles (moles as carbon for
VOC)/unit area.  If moles/hr are input, the user must also input the
initial mixing height and the horizontal area.  The measured 0600 to 0900
NMOC and NOX concentrations are required to convert VOC and NOX molar
emissions into emission fractions.  The VOC and  NOX emissions will vary
according to the initial NMOC and NOX concentrations, whereas the emis-
sions for the other species remain fixed and do not change with the 0600
to 0900 NMOC and NOX concentrations.

     As mentioned, up to five species may be input with the MOLEMISS
option.  The input species must be in the chemical kinetic mechanism
(except for NOX and VOC); otherwise, an error message will be printed.
The nitrogen oxides emissions are input with the symbol NOX.  The computer
automatically splits NOX into NO and N02, with a fixed NO/NOX ratio of
0.95.  Similarly, VOC emissions are input with the symbol VOC.  The compu-
ter code will split the VOC emissions on the basis of the fractions input
on the REACTIVITY line.  The format for the MOLEMISS option requires the
number of hours in which there are emissions  (coded as a negative number),
followed by the number of emission species.   If units of moles  are used,
then the initial mixing height, followed by the horizontal area,  is also
added to the option line.  Since post-0800 emissions are related  to 0600-
0900 measured ambient concentrations, 0600-0900 concentrations  of VOC  and
NOX, respectively, must be  input  in columns 51-60  and  61-70.  The next
line contains the 0600-0900  ambient concentrations  of  species other than
VOC and NOX with post-0800 emissions.   The  next  line(s)  will  be the name
vector for the  emission  species,  followed by  the  emission  values  (6 on  the
first  line; 7 on the  second  line; etc.)  (See  Section  5  for a  more detailed
description).
                                 40

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Reactivity of Initial Mix and VOC Emissions

     Organic reactivity and the Initial N0o/N0x ratio for both the 0600-
0900 ambient mix and the VOC and NOX emissions are input with the REAC-
TIVITY line.  This option must be used if the MECHANISM option 1s activa-
ted.  The following entries must be made on the REACTIVITY line:

     The number of organic species
     The N02/NOX ratio

If the number of organic species is nonzero, the next line(s) contains the
vector describing the fractions of the total organic (per carbon basis)
that each organic species represents.  The order must be the same as that
for the name and carbon number vectors entered earlier.  The sum of the
organic fractions should normally be equal to one.  The default values for
the organic fractions are set to the values recommended in Section 4, and
apply only to the default CBM-IV mechanism.
OUTPUT OPTIONS

     Output options are of two types:

     (1)  Perform a single simulation
     (2)  Estimate VOC control requirements

A single simulation is performed using the CALCULATE option.  Two methods
are available in OZIPM-4 for estimating VOC control requirements in com-
pliance with the EPA guidelines  (1981).  The first method (ISOPLETH)
requires the generation of at least one isopleth diagram in which all cal-
culations are performed on the diagram.  The second method (EKMA) is an
automated version of the EPA guidelines that estimates the VOC control
requirement based on inputs of base-case ozone and NMOC/NOX ratio into
OZIPM.  The first method has been described in detail by Whitten and Hogo
(1978a) and Gipson (1984).  The  second method  (originally implemented in
OZIPM-2) is described by Gipson  (1984).  The EKMA option has been enhanced
to handle the Appendix B guidelines  (EPA, 1981) procedures regarding post-
control levels of transported pollutants (Hogo and Whitten, 1985).

     All three options are discussed  in detail in the following section.
 Performing  a  Single  Simulation  (CALC)

      Individual  simulations  can be  performed  at  specified  initial  NMOC  and
 NOX  concentrations using  the CALCULATE  option.   The  first  two  numeric
 fields  on the CALCULATE  line (columns  11-20 and  21-30)  specify the desired
 0600-0900 ambient NMOC and NOX  concentrations.   The  initial  conditions  and
                                 41

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hourly ozone concentrations will  be printed to show the  change of  ozone
with time during the simulation.   Any number entered in  the  third  numeric
field (columns 31-40) will activate an information option that will  print

     The rate constants used in the kinetic mechanism,
     The concentrations of all species in the kinetic mechanism,
     The net rate of change of all species,
     The reaction rates for each reaction, and
     The photolysis constants for all photolysis reactions.

     If the information option is activated, the user can then specify the
simulation time (in minutes) for which concentrations of all species, cur-
rent reaction rates, etc., will be printed.  The number of minutes after
the simulation starting time at which the initial printing is made
(default value = 60 minutes after start) is entered in columns 41-50.  The
integral time step for which subsequent printings are made (default value
= 60 minutes) is entered  in columns 51-60.  Under default values, hourly
concentrations of species, net rates of change, etc., are printed.  After
the simulation has ended, a concentration versus time profile is printed
for ozone.  An example of output from this option is given in Section 6.
Calculating VOC Control Requirements
for a Specific Case (EKMA)

     A feature available in the OZIPM-4 program is the ability to perform
a VOC emission reduction calculation without generating an ozone isopleth
diagram.  When the EKMA option is used, the user must supply information
on the base-case ozone level to be reduced, the NMOC/NOX ratio to be used
in the calculation, and the percent change in NOX emissions.  The calcula-
tions are performed in accordance with the procedures used to calculate
control estimates from an ozone isopleth diagram (EPA, 1981)  Through an
iterative search procedure, the base-case point is first located by find-
ing the initial NMOC and NOX concentrations (with the specified ratio)
that produce the desired ozone concentration (within 0.005 ppm).  A post-
control point is then found by first adjusting the base-case NOX point to
reflect the change in NOX emissions input by the user, and then finding
the initial NMOC concentration that, along with the adjusted NOX concen-
tration, will produce an ozone value of 0.12 ppm (again, within 0.005
ppm).  The VOC reduction estimate  is then calculated as the percent change
in NMOC concentration from the base-case point to the post-control
point.  The CREDIT option allows the user to specify changes in carbon
monoxide emissions which may  have  an affect on VOC control requirements.
The CREDIT option  is used  in  conjunction with the EKMA option  and  is  dis-
cussed  in the following  subsection.
                                  42

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     Following Glpson (1984), the EKMA option 1s activated by an Input
record with the code word EKMA located 1n columns 1-4.   The base-case
ozone value 1s then placed 1n the first numeric field of the EKMA Input
record.  The second numeric field of this record contains the NMOC/NOX
ratio.  The percent change 1n NOX emissions that 1s expected between the
base case and the post-control time periods 1s coded 1n the third numeric
field.  This value should be entered as the percent change.  Thus, a posi-
tive entry corresponds to an Increase and a negative «ntry to a
decrease.  (For example, a 5 percent Increase would be  coded as 5.0, and a
5 percent decrease as -5.0.)  The fourth numeric field  1s used to specify
precursor transport conditions.  If the concentration of transported NMOC,
03, and NOX 1s assumed to be zero for the post-control  case, this entry
may be left blank.  Otherwise, a numeric entry (e.g., 1.0) denotes that
non-zero transport conditions are used for the post-control case and these
values are coded 1n the next Input record.

     The first two fields of this next Input record contain the future
surface and aloft ozone concentrations (1n ppm), respectively.  If a nega-
tive value 1s Input, then future-year ozone transport 1s estimated using
the curves described 1n EPA (1987) and shown 1n Figure  4.  The third field
contains the concentration of NMOC transported 1n the surface layer for
the post-control situation.  A negative value represents the median NMOC
contribution factor as described 1n Appendix B of the 1981 guidelines
(EPA, 1981).  The fourth field represents the concentration of NMOC trans-
ported aloft for post-control conditions.  A negative value represents a
40 percent reduction 1n present-day NMOC aloft.  The next two fields (five
and six) contain the future NOX surface and aloft transport levels (1n
ppm).  The user should note that the structure of this  Input record 1s
similar to that of the TRANSPORT Input record 1n that 1f any entry 1s left
blank, then the transport level for that species will be set to zero for
the post-control case.  Also, no provisions are Included for making any
changes 1n the composition of NMOC used 1n the simulations (I.e., the same
NMOC transport composition will be used for both base case and post-con-
trol point).

     The last line of the EKMA option contains the measured 0600-0900 NMOC
and NOX values, which are used Internally by OZIPM-4, 1f necessary, to
determine the location of the base-year ozone should 1t occur more than
once along the NMOC/NOX line (I.e., the occurrence of a maximum along the
NMOC/NOX line).  This line 1s also used to Input the base-year NMOC and
NOX concentrations (1n units of ppmC and ppm) 1n columns 21-30 and 31-40
1f the user already has this Information from single CALC runs or from
previous simulations.  If a negative NMOC/NOX ratio has been entered on
line 1 of the EKMA option, OZIPM-4 will read the base-year NMOC and NOX
values and skip to the future-year control estimates.  This capability
                                 43

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   0.15
   0.10
s
s
e
«

|  0.05
                  0.05         0.10        0.15

                    Present Ozone Transport, ppm
         FIGURE 4. Future ozone transport as a function

         of present transport.
                        44

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saves computer time and costs.  The last field (five)  of this record
allows the user to calculate peak Oj for a given percent reduction In
NMOC.

     As just described, the EKMA option causes the program to compute the
VOC reduction (1n percent) needed to lower the base ozone to 0.12 ppm.
Another option available to the user 1s the ability to generate supple-
mental information.  An entry of 1.0 in the fifth numeric field of the
EKMA line generates a tabular report showing the change in ozone as a
function of percent change 1n VOC.  Predicted ozone corresponding to VOC
reductions of 10 percent, 20 percent, 30 percent, .... and 100 percent,
respectively, are printed.  If a value of 2.0 is coded instead, the pre-
dicted ozone concentrations will also be written to a user-defined file,
which might be used for subsequent analysis or graphical display.  One
output record 1s written to the file for each EKMA option that is activa-
ted.  The output format consists of 11 fields, each 5 columns wide.  The
first field (columns 1-5) contains the base-case ozone value.  The remain-
ing 10 fields contain the ozone predictions corresponding to the VOC
reductions of 10 percent, 20 percent, 30 percent, ...  100 percent, in that
order.  The user can perform a single specified VOC reduction if a nonzero
value 1s declared in the sixth numeric field.
Carbon Monoxide (CO) Emission Credits

     As part of the development of the CBM-IV mechanism it was discovered
that elevated concentration levels of carbon monoxide (CO) may have an
affect on the resultant VOC control requirement.  Levels of CO typically
around 1.2 ppm in the surface layer are observed 1n many parts of the
U.S.  This level of CO may have significant contributions to the ozone
formation process.  Based on historic trends in CO emissions and ambient
concentrations of CO (Baugues, 1987), it was determined that reductions in
CO emissions can account for part of the reductions in ambient ozone lev-
els.  Based on these analyses, the U.S. EPA is allowing credits for CO
emission reductions in determining VOC control requirements.  This
"credit" allowance is handled within the OZIPM-4 computer program through
the use of the CREDIT option.

     The CREDIT option is currently used for CO emissions only.  The first
line containing the CREDIT option contains the number of hours of post-
0800 CO emissions fractions (columns 21-30).  A negative value is used
when mass emissions of CO (in units of kg/km ) are input.  The initial
mixing height is entered in columns 31-40.  The next line contains the
measured 0600-0900 CO concentration, present and future year CO concentra-
tions transported aloft, and the percent change in CO emissions.  If the
user inputs a 0600-0900 present-day CO concentration in columns 11-20,
that value will be reduced in the future-year calculations by the percent
                                 45

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change in CO emissions that is  entered in columns  41-50.  The  following
line contains either the hourly emission fractions or  mass  emissions  of
CO.  The input formats for the  CREDIT option is  described in Section  5.

     If the CREDIT option is not invoked, CO concentrations are  defaulted
to 1.2 ppm for the 0600 to 0900 concentration and  0.5  ppm aloft  with  no
change in future year levels.
Generating an Isopleth Diagram (ISOP)

     Up to six options can be used when generating an isopleth diagram:
ISOPLETH, TITLE, PLOT, SPECIES. ACCURACY, and ALREADY.  These options are
described next.
ISOPLETH Option

     In all OZIPM-4 isopleth diagrams, the origin represents 0.0 initial
0600-0900 NMOC concentrations (ppmC) and 0.0 NOX concentrations.  The
maximum NMOC and NOX values represented on the abscissa and the ordinate
can be changed from their respective default values of 2.0 ppmC NMOC and
0.14 ppm NOX by inputting the desired maxima into the first two numeric
fields of the ISOPLETH line.  The desired maximum NMOC concentration
should be placed in the field of columns 11 through 20.  The desired maxi-
mum N0y concentration should be placed in the field of columns 21 through
30.

     Any number can be used for the desired maximum NMOC and NOX concen-
trations; however, because the scales on the abscissa and the ordinate are
divided into ten and seven divisions, respectively, only certain values of
the maxima will produce even markers.  Thus, to produce an easy-to-use
diagram, the NOX maxima should be evenly divisible by seven (e.g., 0.14,
0.21, 0.28, 0.35, etc.).  Similar consideration should be given to selec-
ting an NMOC maximum.

     The desired number of isopleths  in the diagram should be inserted
(followed by a decimal point) in the  field of columns 31 through 40 of the
ISOPLETH line.  Up to 20  isopleths  can be drawn (the default value is
11).  OZIPM-4 then reads  the proper number of fields from the succeeding
line or lines to provide  the ozone  concentrations  (in units of  ppm) for
which isopleths are to be drawn.  For example,  inserting 10.0 in columns
31-34 of ISOPLETH causes  OZIPM-4 to read the seven 10-space numeric fields
on the next line and three on the succeeding line.   (As noted earlier,
OZIPM-4 does not read past column 70  on any line except the program title
line.)
                                  46

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     OZIPM-4 can provide isopleth diagrams for  up  to  five  species when  the
SPECIES option is specified.  The user must enter  the number  of  species to
be plotted in columns 61 to 70.  The program will  read the appropriate
sets of isolines to be plotted based on the value  in  columns  61  to  70  (one
set per species).  The number of isolines for each set is  determined from
the value entered in columns 31 to 40.  The user enters the values  for
each set of isoline after the ISOPLETH line.
TITLE Option

     The title can be changed by inserting a line with the word TITLE fol-
lowed by a line with the desired title.  Everything in columns 1 through
72 of this title line will be printed on the output and isopleth diagrams
in place of the default title, "Standard Ozone Isopleth Conditions."  As
with all options, these lines must precede the ISOPLETH or CALCULATE
options.
PLOT Option

     Any plotting package that can be called using the standard CALCOMP
subroutines can be used.  Calls to these routines are activated by a line
with the code word PLOT.  This line must precede the ISOPLETH option.  The
actual CALCOMP routines called are PLOTS, PLOT, NUMBER, SYMBOL, and NEWPEN
(if necessary).  The use of the CALCOMP routines is discussed in Section
5.

     The user also has the option to specify the actual size of the plot
by defining the lengths (in inches) of the sides of the diagram.  Columns
31-40 are used for the abscissa of the diagram.  Columns 41-50 are used
for the ordinate of the diagram.  The size of title characters and axes
numbers and the size of the Isopleth labels can also be set by the user in
columns 51-60 and 61-70, respectively.  The default values are given in
Section 5.  If the user wishes to reset any of these values, it is recom-
mended that all values change proportionally.

     Another option on the CALCOMP plots is the overlay of gridded lines
on the isopleth diagram.  This is done by declaring any nonzero positive
values in columns 21-30.  If this option is exercised, a grid of different
colors will be overlaid onto the diagram.  If the user does not have
access to the choice of different pen colors, use of this option is not
recommended.  If there is access to a matrix plotter (such as the VERSATEC
plotter) and the choice of lines consists of thickness and pattern (i.e.,
dot-dash on solid patterns) the user can then enter a negative nonzero
                                   47

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value 1n columns 21-30.   The absolute  value  of  the  number entered  repre-
sents the user's choice  of pattern and thickness.   This  number  varies  with
different computer systems.
SPECIES Option

     The OZIPM-4 package also has the capability of  plotting  an isopleth
for any species in the kinetic mechanism.   For instance,  a user may be
interested in plotting N0£ or PAN (peroxyacetylnitrate)  isopleths.   To
activate this option, the user inputs a line with the word SPECIES  in the
first 10-column field and the number of species  to be plotted.   On  the
next line, the species names (or alphanumeric symbols),  as used in  the
kinetic mechanism, are placed in the first four  columns  of each 10-column
field (i.e., 1-4, 11-14, 21-24).  The program will calculate  maximum one-
hour values for the species of interest.  Isopleth diagrams will be gener-
ated for all species of interest when the ISOPLETH option is  used,  as
noted earlier.  If the SPECIES option is not used, the program will be set
to the default species 03 (ozone).  The SPECIES option can also be  used
with the CALCULATE option to generate concentration-time plots for  the
species of interest.
ALREADY Option

     When constructing isopleth diagrams, results from previous simula-
tions can be utilized with the ALREADY option.  To incorporate results
from a previous run, the following conditions must be identical in both
runs:  the NMOC and NOX scales and the city-specific options.  Such a
situation could occur when

     An initial run 1s terminated because of a time restriction;

     The user wishes to repeat the run with the PLOT option to obtain a
     CALCOMP-generated plot;

     The user wishes to alter the tension factors used in the interpola-
     tion schemes; or,

     The user wishes to plot an isopleth for a species using a different
     set of  isolines.

     To input the results of previous runs, the number of completed simu-
lations is entered in the first numeric field (columns 11-20) of the
ALREADY line.  The results of those  simulations must be entered on the
                                 48

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following lines in the same order in which they are  calculated.   Each  line
contains the results of one simulation.   Field 1 (columns  1-10)  contains
the initial NMOC concentration, field 2  (columns 11-20)  contains the ini-
tial NOX concentration, and field 3 (columns 21-30)  contains the resulting
maximum one-hour average Oj (or other species) concentration.  If a nega-
tive number of completed simulations is  entered, then OZIPM-4 will read
the completed simulation results from an external file automatically
generated by the OZIPM-4 from the previous run.
ACCURACY Option

     The ACCURACY option controls the precision of numerical  schemes used
1n generating an isopleth diagram.  The OZIPM-4 performs 121  simula-
tions.  The spline tension factors used for the spline interpolation rou-
tines are specified in columns 41-50 and 51-60.  Since the ISOPLETH option
requires greater amounts of execution time, the user is advised to perform
several single calculations near the maximum NMOC and NOX concentrations
to assure that the base-case ozone isoline occurs near the upper right
portion of the diagram.  Poor choices for the maximum NMOC and NOX concen-
trations can lead to isolines occurring off the diagram or may be compres-
sed into a small part of the diagram.

     A considerable amount of computer time is wasted when the maximum
one-hour average 03 concentration in a simulation occurs early but the
simulation 1s continued for the full simulation period.  The default con-
dition 1n OZIPM forces this continuation because two ozone peaks could
occur in simulations, and the second may be the larger.  Nevertheless, a
sizable reduction in computer costs is possible for simulations with
single ozone peaks 1f the simulations are stopped after their peaks are
reached.  This can be done in OZIPM-4 by placing any number in the sixth
numeric field (columns 61-70) of the ACCURACY  line.  However, the reasons
for the occurrence of two ozone peaks are not well underdstood, so the
full simulation period must be used to generate isopleth diagrams intended
for control strategy use.
Testing the Accuracy of the Isopleth Diagram

     Options have been incorporated into OZIPM-4 that allow users to test
the accuracy of the diagram.   In this manual, the term "accuracy" is
always used in reference to the numerical solution of an implied initial
value problem in ordinary differential equations.  Thus, accuracy does  not
refer to the degree of correspondence between an isopleth diagram and
atmospheric data.
                                49

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     Although the experience gained  1n  the  development of OZIPM-4  suggests
that the default number of simulations, tension  factor,  and  so  on, will
generate sufficiently accurate isopleth diagrams,  this experience  does  not
guarantee sufficient accuracy.  Recommended procedures for checking  many
of the factors that affect accuracy  are all similar.  They merely  answer
the following question:  Do somewhat higher or somewhat  lower values of a
particular factor significantly affect  the  resulting  isopleth diagram?
OZIPM-4 has been designed to respond properly to these factors. The pro-
cedures used in OZIPM-4 to check accuracy and to generate additional
information are discussed next.

     (1) Accuracy of Simulations. The  numerical integration scheme
employed in OZIPM-4 estimates the degree of error at  every  step of the
integration.  The size of the time step taken by the  computer is adjusted
to keep the estimated error in the specified range.  The error  is  con-
veniently controlled by a single parameter  with  a default value of
0.003.  Smaller values of this parameter increase both  the  accuracy and
computer time.  Larger values do the opposite.  By entering numbers smal-
ler than 0.003 in the third numeric field of the ACCURACY option line
(columns 31-40), one can estimate the accuracy of the simulations.  For
example, if several CALCULATE and ACCURACY  lines are  used,  several simula-
tions can be performed using the same NMOC  and NOX concentration,  but
using different time steps in the numerical integration.  This procedure
can be used to demonstrate how the simulation results vary  with increased
error tolerance.

     (2) Spline Interpolation Accuracy.  Unfortunately, the spline func-
tions used to interpolate between simulation results do not have a para-
meter as relevant to accuracy as does the  numerical integration scheme
used for the simulations.  The spline  functions can be controlled to a
limited extent by a simple factor that  is  analogous to tension.  The low-
est values for this factor  (e.g., 0.001) cause  the hyperbolic  spline func-
tion to resemble cubic splines, whereas the high values (e.g., 50.0)
result  in virtually straight  lines between points  (or simply linear  inter-
polation).   Interpolation occurs  in  two different  stages of  OZIPM-4  and
two factors  are available to  control tension.   The first factor controls
the first stage, namely  interpolation  between diagram points along  a line
of constant  NMOC/NOX when the EKMA option  is  invoked.  This  interpolation
stage estimates the coordinates  of ozone concentrations when a maximum
occurs  along the  line  of constant NMOC/NOX.

     The  second factor controls  the  interpolation  between diagram points
calculated  in  the  ISOPLETH  option to generate the  coordinates  of  the iso-
pleths  themselves.  Default values  for both  are 1.0, and the user can
change  these factors  by  entering the desired  number  in  the  fourth and/or
                                 50

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fifth numeric field of the ACCURACY option line (columns 41-50 and 51-
60).  Thus, a value of 50.0 in the fourth numeric field of the ACCURACY
line would cause nearly linear interpolation to be used to locate the
points on the line of constant NMOC/NOX that correspond to the ozone con-
centrations to perform the EKMA option.  A value of 50.0 in the fifth
field would result in nearly straight lines between diagram points calcu-
lated.
                                51

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52

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                                SECTION 4

                        USING THE CBM-IV IN OZIPM-4
     This section presents a description of the CBM-IV and guidance for
its use in OZIPM-4.  The Carbon-Bond concept (Whitten, Killus,  and Hogo,
1980) was developed mainly to simplify chemical kinetics mechanism use in
atmospheric applications.  Therefore, the simple procedures developed for
earlier versions of the Carbon-Bond Mechanism used in EKMA and  published
in several documents can, for the most part, be applied to the  use of the
CBM-IV.  The most recent documentation for using Carbon-Bond chemistry in
EKMA can be found in Hogo and Whitten (1985), Killus and Whitten (1984),
and Gipson (1984).  The detailed development of the CBM-IV is documented
in Gery, Whitten, and Killus (1988).  This mechanism is actually a hybrid
of explicit chemistry, surrogate approximations, and lumped/generalized
chemistry designed to simulate the broad features of urban smog chemis-
try.  Explicit chemistry 1s used to treat the inorganic and carbonyl
species plus the chemistries of ethene, toluene, and xylene.  The carbon-
bond lumping method is used primarily for paraffins and olefins.

     Each part of the CBM-IV chemistry, such as the inorganic subset or
the ethene chemistry, conforms to current literature review studies and
has been extensively tested against smog chamber data on organics/NOx sys-
tems, including complex mixtures intended as surrogates for urban air
samples.  In addition, the entire CBM-IV was used to simulate a series of
auto exhaust and synthetic auto exhaust experiments involving a variety of
conditions.  Most of the smog chamber experiments used for CBM-IV testing
were performed in the outdoor dual-chamber facility of the University of
North Carolina, which is a well-characterized chamber with extensive
analytical capabilities.  The CBM-IV has also been tested with
experimental data from chambers at the University of California at
Riverside and Battelle Columbus Laboratories.
DEFAULT CBM-IV MECHANISM

     The default chemical mechanism implemented in OZIPM-4 is the CBM-IV
mechanism presented in Appendix A.  The CBM-IV mechanism consists of 34
                                 53

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chemical species and 82 chemical  reactions.   The CBM-IV contains 9 primary
organic species (see Table 1).
             TABLE 1.  Carbon Numbers of Carbon-Bond Groups
             	for  Primary  Species	
                                       Carbon Number
             Carbon-Bond Group  (carbon atoms per molecule)

                    PAR                     1
                    ETH                     2
                    OLE                     2
                    TOL                     7
                    XYL                     8
                    FORM                    1
                    ALD2                    2
                    I SOP                    5
                    NR                      1
The species NR represents the nonreactive part of different molecular
species such as benzene, ethane, and acetylene.  The concentrations of
several species whose concentrations do not vary (such as Q£ and N2) are
lumped in with the rate constant.  Unless a different value is entered by
the user, the concentration of h^O used in the CBM-IV corresponds to
50 percent relative humidity (20,000 ppm) at approximately 303 K.  It
is not recommended that this value be changed by the user.  However, if
desired, a different H20 concentration can be entered using the INIT
option.

     The CBM-IV mechanism shown in Appendix A is that discussed by Gery,
Killus, and Whitten (1988) except that one reaction has been added.  That
reaction is:

                        NR * NR     k =  1 min"1   ,

which 1s added to account for the nonreactive species.
DEFAULT PHOTOLYSIS RATE CONSTANTS

     The CBM-IV chemical mechanism contains 11 photolysis reactions that
vary with solar zenith angle  (see Table 2).  The photolytic rate constants
for N0£ are  stored in OZIPM-4 as a function of zenith angle.  These rates,
which were derived by Jeffries and Sexton  (1987) and Gery, et al.  (1988),
                                 54

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TABLE 2.  CBM-IV Photolysis Reactions.
Reaction
Number
1
8
9
14
23
34
38
39
45
69
74

NO, +
2
V
V
NO H
HN02 H
H202 H
FORM H
FORM H
ALD2 H
OPEN H
MGLY H

hv •*
K hv *
i- hv •»•
K hv *
K hv *
»• hv *
i- hv +
i- hv *
H hv *
I- hv *
\- hv *
Multiplication
Reaction
NO -H 0
0(3P)
0 . 3
0.89 NO + 0.89 0( P) + 0.11 NO
NO + OH
20H
2H02 -H CO
CO
X02 -K 2H02 + CO + FORM
C203 -H H02 H- CO
C203 + H02 + CO
Photolysis Rate
See Table 3
0.053 x k^
See Table 4
33.9 x 1^*
0.1975 x kj*
0.189 x k39*
See Table 4
See Table 4
See Table 4
8.40 x k38*
8.96 x k38*
* Photolysis rate factors for ratioing to the recommended N02 (Table 3)
  HCHO (Table 4) rates must be recalculated 1f N02 and HCHO rates other
  than the recommended values (Jeffries and Sexton; 1987) are used.
  That is, new ratios may have to be calculated for these species if
  the reference rate is changed.
                            55

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are the recommended j-values and are given 1n Table 3.   The  default values
represent the reaction rate constants at approximately  640 m above sea
level (which are more representative of the entire mixed layer).

     Three of the photolysis reactions shown in Table 2 (Reactions 8, 14,
and 23) vary with zenith angle in a manner similar to that of NO^ photoly-
sis.  The photolytic rate constants for these reactions can  be described
by applying a single multiplication factor to the N02 photolytic  con-
stants.  (For example, the multiplication factor for Reaction 9 is
0.053.)  The multiplication factor is Input into the rate constant slot of
the reaction line as described in the MECHANISM option  in Section 5.

     Seven of the reactions in Table 2 have photolysis  rates that vary
with zenith angle independent of N02 photolysis.  The default ratios to
N02 potolysis for four of these reactions (Reactions 9, 38,  39, and 45)
are stored in OZIPM-4 and are shown in Table 4.  As described in  Section
5, a multiplication factor of 1.0 is entered into the rate constant slot
of the reaction line for these reactions.

     Two of the species shown in Table 2 (OPEN and MGLY) are expected to
photolyze with a zenith-angle dependence similar to that of  formaldehyde
photolysis to radicals (Reaction 38); ^2 has a zenith-angle dependency
that is similar to the photolysis of formaldehyde to stable  products
(Reaction 39).  We therefore use the zenith-angle-dependent  ratios given
in Table 4 as default values for these reactions and multiply the result-
ing rates by the factors given in Table 2.  If new rates other than those
recommended in Table 4 are used, the factors given in Table  2 may have to
be recalculated to maintain the same absolute rate constant.
DEFAULT VOC AND NMOC REACTIVITIES

     Table 5 lists the default carbon fractions associated with NMOC
transported in the surface layer and entrained from aloft.  These values
were determined by Jeffries, Sexton, and Arnold (1987) through analysis of
data from aircraft samples collected above the morning inversion layer
over four urban areas.  Jeffries, Sexton, and Arnold (1987) also analyzed
data from more than 800 ground-level samples collected between 0800-0900
in a large number of urban areas to derive default reactivities for the
initial NMOC and VOC emissions.  These default carbon fractions are given
in Table 6.

     The reactivity resulting from global background concentrations of
methane is represented by Reaction 51 in the CBM-IV, where an average
background level of 1.85 ppm is assumed for methane.  The effect of carbon
monoxide on urban 03 formation is represented by Reaction 36 in the CBM-
IV.  CO concentration levels are defaulted to 1.2 ppm CO for the 0600 to
                                     56

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TABLE 3.  N02 Photolysis Rate
Constants Stored in OZIPM-4.
(Source:  Jeffries and Sexton,
1987)
Zenith
Angle
0
10
20
30
40
50
60
70
78
86
Rate
Constant*
0.5893
0.5851
0.5713
0.5470
0.5093
0.4537
0.3740
0.2578
0.1341
0.0242
* Units are min"^.
             57

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       TABLE 4.  Photolysis Reaction Rate Ratios Stored 1n the OZIPM-4.*  (Source:  Jeffries and Sexton, 1987)
Ul
00
Zenith
Angle
0
10
20
30
40
50
60
70
78
86
ALD2 + hv -> X02 + 2H02 + CO + FORM
5.89E-4
5.78E-4
5.50E-4
5.03E-4
4.36E-4
3.55E-4
2.57E-4
1.59E-4
8.95E-5
8.26E-5
FORM + hv * CO*
5.75E-3
5.73E-3
5.67E-3
5.54E-3
5.35E-3
5.08E-3
4.63E-3
4.01E-3
3.48E-3
5.25E-3
FORM + hv * 2H02 + C0§
3.70E-3
3.66E-3
3.56E-3
3.40E-3
3.14E-3
2.80E-3
2.33E-3
1.74E-3
1.28E-3
1.78E-3
03 + hv - O^D)
4.61E-3
4.48E-3
4.13E-3
3.59E-3
2.87E-3
2.08E-3
1.24E-3
5.43E-4
2.24E-4
1.24E-4
         Ratios are relative to N02 photolysis.  Rate constants are determined by multiplying the ratio by
         These ratios, multiplied by the factor 1n Table 2, are also used for H202.
         These 'ratios, multiplied by the factors 1n Table 2, are also used for MGLY and OPEN.

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TABLE 5.  Carbon Fractions for
Transported NMOC (Source:
Jeffries, Sexton, and Arnold,
1987).
    Species        Fraction*
ETH
OLE
ALD2
FORM
TOL
XYL
PAR
ISOP
NR
0.034
0.020
0.037
0.070
0.042
0.026
0.498
0.00
0.273
* Applies to NMOC transported
  in the surface layer and
  entrained from aloft.
                   59

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TABLE 6.  Reactivity of Initial
Mixture and VOC Emissions.
(Source:  Jeffries, Sexton, and
Arnold, 1987)
Bond Type
ETH
OLE
ALD2
FORM
TOL
XYL
PAR
ISOP
NR
Default
Value
0.037
0.035
0.052*
0.021*
0.089
0.117
0.564
0.00
0.085
* Estimated.
                    60

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0900 concentration and 0.5 ppm CO entrained from aloft unless  the user
explicitly specifies other concentration levels using either the INITIAL
or CREDIT options.
SELECTING A USER-SPECIFIED ORGANIC REACTIVITY

     Ambient organic measurements are not routinely collected due to the
Intensive efforts required to collect the data.  However, if 0600-0900
ambient organic measurements are available, they should be used to calcu-
late organic reactivity rather than using the default carbon fractions
that are stored in OZIPM-4.  Table 7 shows how to determine the CBM-IV
fractions from 0600-0900 ambient data reported in moles/a.

     The following paragraphs describe step-by-step how the organic reac-
tivity is defined based on the ambient measurements shown in Table 7.
Before we discuss these procedures, we note that in general ambient mea-
surements are reported in the following units:

     ppm (parts per million)
     pphm (parts per hundred million)
     ppb (parts per billion)
     vg/m  (micrograms per cubic meter)

In some cases the organic compounds may be expressed in the above units
either as a molecular total or as a carbon total (I.e., the actual molecu-
lar weight or the molecular weight of carbon is used).  In general, chemi-
cal mechanisms are based on molecular reactions or the number of molecules
involved.  The first three units presented above are in the units neces-
sary for most chemical mechanisms.  The fourth unit is a mass unit and
must be converted to molecular units.  The following equation is used to
convert mass units to molecular units:


                         C    - 0.0244   c    3
                         Lppm     MW      ug/nr  f


where MW is the molecular weight in units of g/moles of the organic com-
pound.  Molecular weights for many compounds are given in Table B-l.  The
conversion factor, 0.0244, is based on the perfect gas law at 25°C and
standard pressure.  To obtain molecular units as carbon, one needs to
multiply by the number of carbons found in the organic compound.

     Table 7 shows ambient organic compound measurements  in the Los
Angeles area (Calvert, 1976).  The measurements are reported in molar
units (ppm in this case); to obtain the carbon-bond reactivity, one must
                                   61

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TABLE 7.  Carbon-bond splits for Los Angeles ambient measurements.*
                                    (a) Carbon-Bond Group Concentrations
Compound
CH4
C2H6
C2H4
C2H2
C3H8
C3H6
1so-C4Hlo
n-C4H10
l-C4Hb
1so-C4Ha
1so-C5Hl2
n-CbH12
Cyclo-C5H10
1-C5H10
2 -Methyl but ene
2 ,3-D1 menthy 1 butane**
2-Methylpentane
3-Methylpentane
1-Hexene
n-Hexane
Cyclohexane***
2 ,2 ,3-Trimethyl butane
C6H6
2-Methylhexane
3-Methylhexane
[RH], ppm
Molar
Basis NR
2.01
0.049 0.078
0.043
0.038 0.038
0.037 0.056
0.0087
0.012
0.037
0.0015
0.003U
0.0443
0.0162
0.0026
0.004
0.0008
0.0008
0.0110
0.0100
0.0017
0.0100
0.0107
0.0077
0.0082 0.041
0.0069
0.0063
Number of Each Bond Group x Concentration
OLE ETH PAR FORM .AL02 TOL . XYL

0.020
0.043
0.038
0.056
0.0087 0.0087
0.048
'0.148
0.0015 0.0030
0.009 0.003
0.2215
0.0810
0.013
0.004 0.012
0.0024 0.0008
0.0048
0.0660
0.0600
0.0017 0.0068
0.0600
0.0642
0.0539
0.0082
0.0483
0.0441
                                                                                                  Continued
  * Source of hydrocarbon data:  Calvert  (1976).
 ** Incorrectly reported as 2,2 dimethyl but ene by Calvert  (1976).
*** Incorrectly reported as cyclohexenc by Calvert  (1976).
                                                62

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TABLE 7.  Concluded.
CRH], ppm

Compound
1-Heptene
n-C7H16
Methyl cycl ohexane
2,2,3- and 2,3,3-
Trimethylpentane
2,2,4-Trlmethylpentane
Toluene
1-Methy 1 cycl ohexene
2 ,2 ,5-Trimethyl hexane
n-C8H18
EtC6H5
p,m-Xylenes
o-Xylene
n-CgHgg
n-PrC6H5
sec-BuC6H5
n-C10H22
n-CuH24
n-C12H26
CO
Total












Molar
Basis
0.0044
0.0043
0.0037

0.0019
0.0025
0.020
0.0047
0.0010
0.0021
0.0041
0.0140
0.0060
0.0013
0.0010
0.0050
0.0011
0.0010
0.0003
1.91



Compound
NR
ETH
PAR
FORM
OLE
AL02
TOL
XYL
Total
Number of Each Bond Group x Concentration
NR OLE ETH PAR FORM AL02 TOL
0.0044 0.0220
0.0301
0.0259

0.0152
0.0200
0.020
0.0047 0.0235
0.0090
0.0168
0.0041 0.0041


0.0117
0.0020 0.0010
0.0150 0.0050
0.0110
0.0110
0.0036

0.213 0.025 0.043 1.2978 0.003 0.0008 0.0301
(b) Carbon-Bond Splits
NMHC Carbon Fraction Adjusted
(ppm) ppmC of NMHC* Carbon Fraction*
0.213 0.213 0.099 0.099
0.043 0.086 0.040 0.040
1.298 1.298 0.603 0.603
0.025 0.025 0.012 0.032
0.025 0.050 0.023 0.023
0.0008 0.0016 0.001 0.036
0.030 0.210 0.098 0.098
0.020 0.160 0.074 0.074
2.044 0.950 1.000

XYL











0.0140
0.0060







0.0200












* Carbon fractions adjusted to account for an estimated  5  percent  fraction of unmeasured aldehydes.
                                                  63

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assign the individual carbon atoms of each organic compound to the appro-
priate carbon-bond group according to Table B-2 in Appendix B.  Table B-2
shows the breakdown of each carbon atom from the molecular compound to the
carbon-bond groups.  For example, the organic compound 03^ (propylene)
shown in Table 7 comprises one OLE and one PAR.  Thus, of the three carbon
atoms of propylene, two are assigned to OLE (because each OLE group con-
tains two carbons), and one is assigned to PAR.  To calculate the concen-
trations of OLE and PAR from propylene, we multiply the number of each
bond group by the concentration of propylene.  Thus, the propylene concen-
tration of 0.0087 ppm produces 0.0087 ppm of OLE and 0.0087 ppm of PAR.
As another example, Appendix B shows that benzene (CgHg) consists of five
NR and one PAR.  Applying the above procedures, we obtain 0.041 ppm of NR
and 0.0082 ppm PAR.

     This procedure is followed for all the organic compounds identified
in Table 7.  The carbon-bond concentrations are summed as shown in Table
7(b).  The OZIPM-4 requires all organic fractions to be on a "per-carbon"
basis.  Thus, the concentrations for each carbon-bond group are multiplied
by the appropriate number of carbons reported in Table 1 and normalized to
obtain the carbon fractions, as shown in the fourth column of Table 7(b).

     In the example presented in this section, only surrogate carbonyls
could be included in the speciations because carbonyl compounds per se
(aldehydes and ketones) could not be detected by the instrumentation
used.  Carbonyl compounds were undeniably present, however, and they are
significant contributors to smog chemistry.  Therefore, some estimates of
carbonyl emissions must be made.  Investigations by Killus and Whitten
(1984) show that an estimated 5 percent of the total organics can be car-
bonyls.  Of the 5 percent, 60 percent is assumed to be ALD2, and 40 per-
cent is assumed to be FORM.  Thus, for those cases in which there are no
measured carbonyls, we must add 5 percent carbonyls (3 percent ALD2 and 2
percent FORM) to the total organics.  The carbon fractions adjusted for
the carbonyls are shown in the fifth column of Table 7(b).  The numbers
shown in this column would be entered into the OZIPM-4 program.

     An alternative method for comparing calculated carbon fractions is to
estimate an average KOH value.  KQH values are rate constants that provide
the per-carbon measure of the reactivity of a class of compounds with OH
radicals.  The weighted sum of the KQH value for each individual NMOC
species can provide an estimate of the overall reactivity of  the NMOC.
Using the  CBM-IV species rate constants with OH radicals  (see Appendix A),
we can describe an average KQH as

KOH = PAR  x 1203 -i- ETH x 5824 + OLE x 20422 + ALD2 x  11833 +  TOL x 1284 +
      XYL  x 4497 + FORM x  15000.
                                   64

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where the numbers represent the per-carbon reaction rate with OH for each
CBM-IV at 303 K.

Average KQH values should fall between 2700 and 3600 min'1 (Baugues,
1987).  Thus, on the basis of the calculation presented in Table 7 and the
foregoing equation, the calculated KQH is about 2835 min  , which is
within the recommended range.
                                  65

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66

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                                 SECTION  5

                               USER'S GUIDE
     This chapter describes the format of the input data, the types of
errors and warning messages that can occur, and some special problems to
be considered in the installation of the program on a specific facility.
FORMAT OF INPUT DATA

     The 26 options in OZIPM-4, which were discussed in Section 3, are
listed in Table 8.*  For each option, the locations of the different
parameters on the appropriate lines are shown.  The order of the OZIPM-4
options in the input file is not important except for the ISOPLETH, EJKMA,
and CALCULATE options.  Any options to be activated for simulations must
precede these three options.  Consequently, the order shown in Table 8 is
recommended.  This ordering has the MECHANISM and ZENITH options listed
first, followed by the options used to input city-specific information
(PLACE, DILUTION, EMISSIONS, REACTIVITY, TRANSPORT, CREDIT, etc.).  The
next group of options affects some of the operational aspects of OZIPM
(ACCURACY, ALREADY, PLOT, SPECIES, and TIME).  The options that actually
initiate simulations follow (CALCULATE EKMA, and .ISOPLETH).  The last line
of any input set must be a blank line.

     As shown in Table 8, all four-letter code words (e.g., TITL, PLAC,
etc.) that activate an option must begin in column 1.  Each data line
containing such a code word has up to six numeric fields, each ten spaces
wide, beginning in column 11.  An entry can be made anywhere in a field,
but a decimal point must always be used, even with integral values.
Additional data lines are associated with some options.  These lines must
follow the option line in the order specified in Table 8.  For example,
the line containing the title must immediately follow the line with the
code word TITL.  Data lines that do not begin with code words can contain
up to seven  10-column fields beginning in column 1.  Similar to the
  For convenience, Table 8 appears at the end of this section.
                                 67

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numeric fields on lines with code words,  entries may be  made anywhere in
the field provided a decimal is used.

     As previously described, most parameters have associated default
values.  These are indicated by OF in  Table 8.  If no entry is made in a
numeric field, the default value will  be  assumed.  For example, if the
only entry made on the PLACE option line  is in the first numeric field,
the default value of 118.25 will be assumed for the second numeric field,
8.0 for the third, etc.
PROGRAM-GENERATED ERROR MESSAGES

     This section discusses potential output error messages produced by
OZIPM.  Two types of error messages can be generated:

     (1)  Fatal error messages—messages caused by problems that immedi-
          ately halt any further computation.

     (2)  Nonfatal error messages—messages caused by problems that do not
          cause an immediate halt in computation.

These types of messages are discussed next.
Fatal Error Messages

     Seven fatal error messages can occur during OZIPM-4 runs.  Five of
these occur because the integration scheme cannot proceed further.  The
following error messages all stem from problems encountered in the
integration scheme routines:

     PROBLEM APPEARS UNSOLVABLE WITH GIVEN INPUT

     INTEGRATION HALTED BY DRIVER AT T - 	, EPS TOO SMALL TO BE
     ATTAINED FOR THE MACHINE PRECISION

     KFLAG = -2 FROM INTEGRATOR AT T - 	, H = 	 THE REQUESTED
     ERROR IS SMALLER THAN CAN BE HANDLED

     KFLAG = -3 FROM INTEGRATOR AT T = 	 CORRECTOR CONVERGENCE COULD
     NOT  BE ACHIEVED

     ILLEGAL  INPUT..EPS.LE.O

 If  any  of these messages occur, the user should try the following proce-
 dures:
                                 68

-------
     Check input to be sure all data are correct (e.g.,  check NMOC and NOX
     values on a CALCULATE option, check for negative error tolerance, and
     so on).

     Raise the value of the error tolerance (ACCURACY option), if
     necessary.

     As a last resort, alter the simulation conditions slightly (e.g.,
     change emissions, dilution, etc.).
Nonfatal Error Messages

     One nonfatal error message can occur in OZIPM-4 runs.  The user may
wish to redefine the situation (i.e., the limits of the diagram) or to'
check the input data.

     THE OPTIONS INSTRUCTION	CANNOT BE PROCESSED

     If this message occurs, the user should check for an error in the
     input data.
COMPUTER CONSIDERATIONS

     The OZIPM program consists of one main program and 55 subprograms.
It requires about 30,000 16-BIT words of core in a PRIME 750 computer sys-
tem.  Run times on the system average 30 minutes for an isopleth plot and
around 3 minutes for an EKMA calculation.  A complete listings of the
OZIPM-4 code is shown in Volume 2.  Also included are five calls to
CALCOMP subroutines.  The following paragraphs discuss special language
considerations, use of CALCOMP routines, and computer control language.
Language Considerations

     Although OZIPM-4 has been written to conform with ANSI standard
FORTRAN language, certain aspects of usage in OZIPM-4 are not compatible
on all computer systems.  The variable UROUND in BLOCK DATA should be set
to the round-off error associated with each computer system.  Currently,
UROUND is set to the round-off error of 2.4 x 10"7 associated with a PRIME
750 computer system.  To reset UROUND, the line in the BLOCK DATA routine
should be changed as follows:

                   DATA   UROUND/user's round-off error/
                                 69

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UROUND 1s calculated form the number of significant digits (N)  used for
the mantissa of a floating point constant:

                               UROUND  » 2~N.

For the PRIME 750 computer, each word contains 32 BITS,  of which 22 are
used for the mantissa.  Thus, 2~zz 1s equal  to approximately 2.4 x 10".
This 1s the value currently set in OZIPM-4.

     Another variable in OZIPM-4 that is machine-dependent is EXPMAX,
which is found in subroutines CURV1 and KURV1.  This variable represents
the maximum possible value for the exponent  of e.  For the PRIME computer,
the range of the real constants is from 10"38 to 10  .  Hence,  the maximum
value for the exponent of e is

                              eEXPMAX  . 1038f

i.e., EXPMAX 1s 87.4 for the PRIME computer, the value currently set in
OZIPM-3.  To reset EXPMAX, the user must change the line located in BLOCK
DATA accordingly:

                DATA EXPMAX/user's maximum exponent/

The OZIPM-4 prints the input file on the output file so that users can
easily see any problems with the input file.  To do this, the input file
(FORTRAN unit 5) must be rewound.  Some computer systems do not allow a
rewind option on the input file.  If this is the case, lines A125-A136 in
the MAIN routine should be taken out.  Some computer systems do not allow
arguments to be in a mixed mode (I.e., a REAL variable declared as INTEGER
in separate subroutines).  If this 1s the case, line AG13 in subroutine
NSSFAC must be modified to REAL instead of INTEGER.  The OZIPM-4 source
code can be computed with either ANSI FORTRAN-66 or ANSI FORTRAN-77 pro-
vided the following steps are taken:

For ANSI-FORTRAN-66 compilations:

     The SAVE statement found  in every subprogram must be either com-
pletely deleted from the source file or commented out by placing a "C"  in
column 1.

For ANSI-FORTRAN-77 compilations:

     Some sections of the OZIPM-4 program require a 1-trip DO  loop option.
Current ANSI FORTRAN-77 performs a zero-trip DO  loop  if the second argu-
ment is  less than the first  argument.  Most compilers allow a  1-trip DO
loop by  setting a compiler switch.  This should  be done in ANSI FORTRAN-77
compilations if the  switch is  available.
                                  70

-------
Use of CALCOMP Routines

     The CALCOMP routines required by OZIPM-4 are

        Subroutine PLOT (XX.YY.IX)
                   PLOTS (XX,UU,IX)
                   SYMBOL (XX,YY,HT,ITX,ANG,NCH)
                   NUMBER (XX,YY,HT,FPN,ANG,NDEC)
                   NEWPEN (IPEN)

For users without access to these CALCOMP routines, dummy routines may be
needed to run OZIPM-4.  To generate the dummy routines, the user must have
the following cards for each of these CALCOMP routines:

        SUBROUTINE	(argument list)
        RETURN
        END

For users with access to standard CALCOMP routines, no modifications to
OZIPM-4 are required.  The user should check to ensure that the five rou-
tines in their system have the same names as those given above.


Control Language—

     Since the job control language necessary to run OZIPM-4 is different
for each computer system, only the files required by the program are dis-
cussed in this section.  Table 9  lists the files and the FORTRAN file unit
numbers used by OZIPM-4.
                             71

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MECH                                                                    MECH
 TABLE  8.  Input Format for OZIPM-4 Options.
 Option          Line No.       Column                       Contents


 MECHANISM     A kinetic mechanism may  be  input with this option

                   1               1-4       MECH

                                 5-10       Not read

                                 11-20      The identification number on the last
                                           reaction line to be read in (MAX = 135)

                                           If a negative number is entered, then  the
                                           default mechanism will  be printed

                                 21-30      The number of photolysis reactions found
                                           in the mechanism (MAX is 20; DF = 10)

                                 31-40      Number of organic species in the 0600-0900
                                           ambient mix (MAX = 20;  DF * 9)

                                 41-50      Chemical reaction format (nonzero for
                                           CHEMK format; DF = nonunity stoichio-
                                           metric coefficient format)

                                 51-60      The temperature (in degrees K)  used for
                                           the simulations (DF = 303)

                                 61-80      Not read

                   2              1-10       The list of reaction numbers identify-
                                 11-20      ing the photolysis reactions in the
                                           kinetic mechanism (up to seven on a
                                           line).  Continue on next line (if
                                           necessary)

                                 61-70

                                 71-80      Not read

                   3               1-4       The list of names (or alphanumeric symbol)
                                           for the set of organic species
                                           Continue on next line (if necessary)
                                   •

                                 61-64

                                 65-68      Not read
                                        72

-------
MECH
                                                             MECH
                                 TABLE 8 (continued)
Option
Line No.
Column
Contents
MECHANISM
                 1-10
                  •
                  *


                61-70



                71-80
             The  list of the number of carbons assoc-
             iated  with each of the organic species.
             Must be  in the same order as the organic
             species  name vector on the previous
             line(s).  Continue on next line (if
             necessary)
                                           Not read
                The mechanism is  entered next.

                There are two formats:

                                 1-3
  5+(CHEMK
     format)
              5+(nonunity
            stoichiometric
              coefficient
               format)
                                 6-9
                                11-14
                                16-19

                                21-24
                                26-29
                                31-34
                                36-39

                                41-50
                                51-60
                 1-4
                 7-10
                13-16

                17-19
                                20-24

                                25-28

                                  29
             The identification number of the reaction
             (right-justified integer); number may be
             between  1  and  135

             The names  of the reactants (up to three
             allowed);  left-justified
                           The names of the products (up to
                           four allowed); left-justified
             The rate  constant at 298 K or the
             multiplicative factor for photolysis
             reactions (right-justified if E-format)

             The activation energy (in degrees K) if
             there is  one  (right-justified if E-format)

             The names of  the reactants (up to 3
             allowed); left-justified
             The identification number for the reaction
             (right-justified integer); MAX = 135

             Coefficient for 1st product (OF = 1.)

             Name of  1st product; left-justified

             An '*' in  this column means that there will
             be additional (up to 6 more) products on the
             next line
                                       73

-------
MECH                                                                   MECH
                                  TABLE 8 (continued)
Option Line No.
MECHANISM
Column
31-35
37-40
43-47
49-52
55-64
Contents
Coefficient for 2nd product (DF = 1.)
Name of 2nd product; left- justified
Coefficient for 3rd product (DF = 1.)
Name of 3rd product; left- justified
The rate constant at 298 K or the photolys
                                           multiplicative factor

                                66-72      The activation energy  (in degrees K)

              The next card is used when more than 3 products are  in the  reaction.

                                 1-5       Coefficient for 4th product  (DF = 1.)
                                 7-10      Name of 4th product; left-justified

                                13-17      Coefficient for 5th product  (DF = 1.)
                                19-22      Name of 5th product; left-justified

                                25-29      Coefficient for 6th product  (DF = 1.)
                                31-34      Name of 6th product; left-justified

                                37-41      Coefficient for 7th product  (DF = 1.)
                                43-46      Name of 7th product; left-justified

                                49-53      Coefficient for 8th product  (DF = 1.)
                                55-58      Name of 8th product; left-justified

                                61-65      Coefficient for 9th product  (DF = 1.)
                                67-70      Name of 9th product; left-justified
                                       74

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ZENI                                                                      ZENI
                                  TABLE 8  (continued)
 Option          Line No.       Column                       Contents


 ZENITH*           Revise or  input photolysis rates as a function of solar zenith
                   angle.  This option is required when an optional  mechanism is used.
                   This option can also be used with the default mechanism (1)  to  vary
                   the photolysis rates in a fashion independent from  N02  photolysis  for
                   those reactions that are presently assumed to photolyze like N02 or
                   (2) to modify.the default values for the zenith angle dependence of
                   N02, 03 *  0 (1V), FORM, ALD2, H202, OPEN, and MGLY.  Note that
                   photolytic reactions that vary with zenith angle in a fashion similar
                   to N02 need not be entered.

                   1               1-4        ZENI
                                 5-10       Not read

                                 11-20       Number of photolysis reactions with zenith
                                            angle dependence.

               The  next two lines are repeated for each photolysis reaction.  The  order
               of the photolysis rates represents values for the following zenith
               angles:  0., 10., 20., 30., 40., 50., 60., 70., 78., 86.

                   2              1-10       Photolysis reaction number

                                 11-20
                                 21-30
                                 31-40       Photolytic ratios relative to N02 for the
                                 41-50       first six zenith angles.
                                 51-60
                                 61-70

                   3              1-10
                                 11-20       Photolytic ratios relative to N02 for the
                                 21-30       last four zenith angles.
                                 31-40
 * Default values  for  the  photolysis species in the CBM-IV are given in Tables 2-4
   (Section 4).
                                        75

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TITL                                                              TITL





                              TABLE 8 (continued)
Option
TITLE


Line No.
Input a new
the default
1
2
Column Contents
title. If this option is not activated,
title is "Standard Ozone Isopleth Conditions."
1-4 TITL
1-72 The title can be placed anywhere in line
                                       between columns 1-72
                                    76

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PLAC                                                                    PLAC
                                  TABLE 8 (continued)


 Option          Line No.       Column                       Contents


 PLACE         Input city-specific information on light intensity.
              Default values correspond to Los Angeles on 21 June  1986.

                   1              1-4       PLAC

                                 11-20      Latitude, in decimal degrees  north of the
                                           equator (DF = 34.058)

                                 21-30      Longitude, in decimal  degrees west of
                                           Greenwich meridian (DF =  118.250)

                                 31-40      The time zone, in hours from  Greenwich mean
                                           time (DF = 7.0)

                                 41-50      The year (DF = 1986)

                                 51-60      The month of year (DF  » 6)

                                 61-70      The numerical day of month
                                           (DF = 21)

                   2              1-24       The name of the place  can be  entered
              (optional)                   anywhere in columns 1-24.  Include this
                                           line only if a new value  is entered for the
                                           latitude or longitude  on  the  previous line
                                        77

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MIXI
                                                               MIXI
                                  TABLE 8 (continued)
Option
  Line No.
Column
Contents
MIXING
Option for use when data on  hourly mixing heights are available.  Mixing
heights are read for the initial  height and the height at the end of each
hour.  If dilution occurs for n hours, there  should be n+1 mixing
heights.
                  1
                  2+
              (optional)
                   1-4        MIXI

                  11-20       Number of  hours  (n) of dilution  (MAX  =  24)

                  21-30       Mixing height  at time t = 0
                  31-40       Mixing height  at time t = 1  hr
                  41-50       Mixing height  at time t = 2  hr
                  51-60       Mixing height  at time t = 3  hr
                  61-70       Mixing height  at time t = 4  hr

                  71-80       Not read

                              If more than 4 hours of dilution,  continue
                              on next line

                   1-10       Continuation of  mixing heights
                                61-70

                                71-80
                              Not read
                                         78

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DILI)                                                                      DILU



                                  TABLE 8  (continued)


 Option          Line  No.       Column                       Contents


 DILUTION         Read  site-specific information on initial and final  mixing heights.
                 Dilution  is calculated using the characteristic curve.

                   1              1-4       DILU

                                 11-20      Initial mixing height, Zl, in any units
                                            (DF = 510 m)

                                 21-30      Final mixing height, Z2, in same units as
                                            initial mixing height (DF = 630 m)

                                 31-40      Starting time of mixing  height change
                                            (2400 hour) (DF = 800)

                                 41-50      Ending time of mixing height change (2400
                                            hour) (DF = 1500)

                                 51-60      Dilution rate in percent per hour before
                                            and after the mixing height change
                                            (DF = 0)

                                 61-80      Not read
                                         79

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TEMP                                                                     TEMP



                                  TABLE  8 (continued)


 Option          Line  No.       Column                       Contents


 TEMPERATURE   A varying temperature profile may be used during  the  simulation with
               this  option.  Temperature values should be in units of  degrees  K.
               Values  are read for the initial time and at the end of  each  hour.   If
               there are n hours, there should be n+1 temperature values.

                   1              1-4        TEMP (DF = 303 K)*

                                 11-20       Number of hours (n) of  varying temperature
                                            (MAX = 24)

                                 21-30       Temperature at time t = 0
                                 31-40       Temperature at time t = 1 hr
                                 41-50       Temperature at time t = 2 hr
                                 51-60       Temperature at time t = 3 hr
                                 61-70       Temperature at time t = 4 hr

                                 71-80       Not read

                                            If more than 4 hours of values,  continue
                                            on next line

                   2+              1-10       Continuation of temperature
               (optional)           .         values
                                   *

                                 61-70

                                 71-80       Not read
 *  If the user desires a new constant  temperature value, this can be
    implemented using the MECH option.
                                         80

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TRAN
                                                            IRAN
                                  TABLE 8 (continued)
 Option
Line No.
Column
Contents
 TRANSPORT     Option for site-specific information on 03, N02, and NMOC transported in
               the surface layer and 1n the  air aloft that is entrained as the
               inversion rises.   (If TRAN  option  is not used, concentration of
               transported species is 0.)
                    1
               (optional)
                 1-4       TRAN

                11-20      Transported ozone concentration in the
                           surface layer

                21-30      Ozone entrained from aloft

                31-40      If nonzero and positive:*  Transported
                           NMOC 1n the surface layer.  If nonzero and
                           negative:  Number of NMOC species in the
                           0600-0900 mix

                41-50      If nonzero and positive:*  Total NMOC
                           entrained from aloft.  If nonzero and
                           negative:  Number of NMOC species in the
                           0600-0900 mix

                51-60      Transported N02 in the surface layer

                61-70      N02 entrained from aloft

                71-80      Not read

                 1-10      If a nonzero negative value is entered
                           in columns 31-40 of the TRAN line, the
                           total NMOC transported in the surface
                           layer is entered here (ppmC).

                11-20      The fraction of the total NMOC for each of
                           the organic species transported in the
                           surface layer (should be in the same order
                           as listed in the MECH option).*

                61-70      Continue on next line (if necessary)

                71-80      Not read
  *  Can only be used with the CBM-IV.   The default  carbon fractions for NMOC transport
  .  in the surface layer and for NMOC  aloft are  given  in Table 5, Section 4.
  *  The default order of the NMOC species in CBM-IV is:  ETH, OLE, ALD2, FORM, TOL, XYL,
    PAR, ISOP, and NR.
                                        81

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TRAN                                                               IRAN


                               TABLE 8  (continued)
Option
TRANSPORT

Line No.
3
(optional)
Column Contents
1-10 If a nonzero negative value is entered in
columns 41-50 of the TRAN line, the total
NMOC entrained from aloft is entered here
(ppmC)
                              11-20       The fraction of the total NMOC entrained
                                         for each of the organic  species
                                         entrained from aloft (should be in the
                                         same order as listed in  the MECH option).
                              61-70       Continue on next line (if necessary)

                              71-80       Not read
                                     82

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INIT                                                                        INIT



                                  TABLE  8  (continued)


 Option          Line No.       Column                       Contents


 INITIAL       Molecular concentrations of species other  than 03,  NC^,  and  NMOC that
              are transported in the surface layer can be  entered with this option.

                   1               1-4        INIT

                                 11-20       Number of transported species  with nonzero
                                            concentrations (DF  =  0; MAX  =60)

                                 21-80       Not read

                   2               1-4        The list of  names of  the transported  species
                                 11-14       with nonzero concentrations  (continue
                                 21-24       on next line if necessary)
                                 31-34
                                 41-44
                                 51-54
                                 61-64

                                 65-80       Not read

                   3              1-10       The molecular  concentrations for  the
                                 11-20       species listed on the previous line(s)
                                            (ppm)


                                 61-70

                                 71-80       Not read
                                       83

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ALOF                                                                  ALOF
                                 TABLE 8  (continued)


 Option          Line  No.       Column                      Contents


 ALOFT         Molecular concentrations of  species other than NMOC, NOX,  and 03  in the
              aloft layer can be entered with  this option.

                   1              1-4        ALOF

                                11-20       Number of species with nonzero aloft
                                           concentrations (OF = 0; MAX  = 10)

                                21-80       Not read

                   2              1-4        The list of names of the  species with
                                11-14       nonzero  aloft concentrations (continue
                                21-24       on next  line if necessary)
                                31-34
                                41-44
                                51-54
                                61-64

                                65-80       Not read

                   3              1-10       The aloft molecular concentrations
                                11-20       for the  species listed on the previous
                                           line  (ppm)
                                  •

                                61-70

                                71-80       Not read
                                      84

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BACK
                                                            BACK
                                  TABLE 8  (continued)
 Option
Line No.
Column
Contents
 BACKGROUND    Background concentrations* of  NMOC,  N02 and O-j can be set with this
              option.  (If background option is  not used, the minimum background
              levels are zero.)
                   1
              (optional)
                 1-4       BACK

                11-20      Background concentration of  03  (ppm)

                21-30      If nonzero and positive:  The background
                           concentration of NMOC (ppmC) for  the
                           CBM-IV chemistry

                           If nonzero and negative:  The number  of
                           organic species in the optional mechanism

                31-40      Background concentration of  N02  (ppm)

                 1-10      Background concentration of  NMOC  (ppmC)

                11-20      If a nonzero negative number is entered
                21-30      in columns 21-30 of line 1,  the fraction
                31-40      of the total background NMOC for  each
                41-50      of the organic species (should  be in  the
                51-60      same order as listed in the  MECH  option).
                61-70      Continue on next line (if necessary)
 * Minimum levels  for transport concentrations in the surface  and aloft layers.
                                        85

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EMIS
                                                             EMIS
                                 TABLE 8 (continued)
Option
Line No.
Column
Contents
EMISSIONS     Input city-specific  information on post-0800 emissions.

                   1              1-4       EMIS

                                11-20      The number of hours for which emission
                                           fractions are to be input, from 1.0 to
                                           24.0 (DF = 0).  This number should be
                                           coded as positive if the same fractions
                                           for NMOC and NOX are to be used.  It
                                           should be coded as negative if different
                                           fractions are to be used

                                21-30      NMOC or NMOC and NO  emission fraction for
                                           hour 1 (DF =0).  If all NMOC fractions
                                           are to be set to zero, enter any negative
                                           number and skip to record 3

                                31-40      NMOC or NMOC and N0y emission fraction for
                                           hour 2 (DF=0)
                                61-70       NMOC or  NMOC  and N0y emission fraction
                                            hour 5  (DF =0)

              The following line is included and repeated if more than five hours of
              emissions are specified.
              (optional)
                 1-10       NMOC or NMOC  and  NOX  emission  fraction  for
                            hour 6

                 11-20       NMOC or NMOC  and  NOX  emission  fraction  for
                            hour 7
                                61-70       NMOC or NMOC  and  N0y  emission  fraction  for
                                            hour 12
              The next line is included when separate  NMOC  and  NOX  fractions  are
              specified.  This line is repeated when the number of  hours  of emissions
              is greater than 7.
               (optional)
                 1-10       NOX emission fraction for hour 1.   If all
                            NOX fractions are set to zero, then any
                            negative number should be entered,  and no
                            further entries are required
                                        86

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EMIS
                                                           EMIS
                                 TABLE 8 (continued)
 Option
Line No.
Column
Contents
 EMISSIONS
                11-20
            NOX emission fraction for hour 2
              (optional)
                61-70       NOX emission fraction for hour 7
                1-10       NOX emission fraction for hour 8
                11-20       NOX emission fraction for hour 9
                                61-70      NOX emission fraction for hour 14
                                      87

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MASS
                                                            MASS
                                 TABLE 8 (continued)
Option
Line No.
Column
Contents
MASSEMISS     Used to supply mass  emission densities through which post-0800 emission
              fractions are computed
                                 1-4

                                11-20


                                21-30


                                31-40


                                41-50
                           MASS

                           Number of hours of emissions (max
                           (expressed as a negative number)
                                                24.)
                           Measured 0600-0900 NMOC concentration used
                           to compute NMOC emission fractions, ppmC

                           Measured 0600-0900 NOX concentration used
                           to compute NOX emission fractions, ppm

                           Mixing height at start of simulation, in
                           meters
              The next line is repeated if  more  than 7 hours of emissions are
              specified.  The number of entries  must equal the number of hours
              specified on line 1.

                   2              1-10       VOC  emission density for hour 1, kg/km2

                                11-20       VOC  emission density for hour 2, kg/km2
                                61-70       VOC emission density for hour 7, kg/km2

              The next line is repeated if more than  7  hours of emissions are
              specified.  The number of entries must  equal the number of hours
              specified on line 1.

                   3             1-10       NOX emission density for hour 1, kg/km2

                                11-20       NOX emission density for hour 2, kg/km2
                                 61-70       NOX emission  density  for  hour  7,  kg/km'
                                       88

-------
MOLE                                                                     MOLE
                                  TABLE 8 (continued)
 Option         Line No.       Column                       Contents


 MOLEMISS       Incorporate site-specific information on emissions of up to 5 species
               including VOC and NC- .  Note VOC and NOX emissions are required  with
               this option and should be the first and second species listed.

                   1               1-4        MOLE

                                 11-20       Number of hours during which emissions
                                            occur; from 1 to 24 (DF = 0); the  negative
                                            value should be entered

                                 21-30       Number of species that have emission rates
                                            (MAX « 5)

                                 31-40       If nonzero:  The initial mixing height
                                            used for conversion of moles to ppm units
                                            (units should be consistent with the
                                            mixing height units entered in the DILU  or
                                            MIXI options)

                                 41-50       If nonzero, the horizontal area used to
                                            convert emissions in moles to ppm  units
                                            (units for the area should be consistent
                                            with the mixing height units)

                                 51-60       The measured 0600-0900 NMOC concentration
                                            used to compute NMOC emission fractions,
                                            ppmC

                                 61-70       The measured 0600-0900 NO,, concentration
                                            used to compute NOX emission fractions,
                                            ppm

                                            If there are emissions of species  other
                                            than VOC or NOX, then line 2 contains the
                                            0600-0900 concentration of each species.

                   2              1-10       Measured 0600-0900 concentration of the
                                            third species, ppm

                                 11-20
                                 21-30
                                        89

-------
MOLE                                                                 MOLE
                                TABLE 8 (continued)
Option        Line No.         Column                       Contents
              The  next set of lines is  repeated for each species with emissions.

                  3+             1-4       Species name (use  VOC  for VOC emissions,
                                          NOX for nitrogen oxides emissions)

                               11-20      Emission rates in  units of ppm/hr
                               21-30      or moles/hr (ppmC  or moles C for VOC
                                          emissions)
                               61-70       If more than 5 hours  of  continuous
                                           emissions are to be entered, continue on
                                           next line.
                                       90

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DEPO
                                                           DEPO
                                 TABLE  8  (continued)
Option
Line No.
Column
Contents
DEPOSITION    Incorporate  Information on species deposition.
                  1              1-4       DEPO
                                11-20       Number of hours during which deposition
                                           occurs;  from 1 to 24; DF = 0
                                21-30       Number of species that have deposition
                                           rates; MAX = 5
              The next set of lines  is repeated for  each species with deposition
              rates.
                  2              1-4       Species  name (use NMOC for NMOC
                                           deposition)  (NO and N02 deposition are
                                           treated  separately)
                                11-20       Deposition velocity for hour 1, cm/s
                                21-30       Deposition velocity for hour 2, cm/s
                                61-70
                           Deposition  velocity for hour 6, cm/s
              If more than  6  hours of deposition are  to  be entered, continue on
              next line.
                                       91

-------
REAC                                                                  REAC


                                TABLE 8  (continued)


Option         Line No.       Column                      Contents


REACTIVITY*   Contains site-specific information  on  organic reactivity  and N02/NOX
             ratio for the initial 6-9 AM mix and the VOC and NOX emissions.

                  1
1-4
5-10
11-20
21-30
1-10
REAC
Not read
The number
0900 mix
The N02/N0
The react i


of organic species in
x fraction
vity for each of the 01


the 0600

-ganic
                                          species  (up to 7 on a line)  repre-
                                          sented as the fractions of total NMOC.
                                          Continue on next line (if necessary)
                               61-70

                               71-80      Not read
* If the REACTIVITY option is not used, the default fractions are those shown  in
  Table 6, Section 4.
                                       92

-------
TIME                                                                   TIME


                                 TABLE 8 (continued)


OptionLine No.ColumnContents


TIME          Reset starting and ending times for simulations with
              this line.

                  1               1-4       TIME

                                5-10      Not read

                                11-20      Starting time for simulations based on 24-
                                          hour clock (DF = 800)

                                21-30      Ending time for simulations  (DF = 1800).
                                          Note:  Maximum difference  is 24 hours

                                31-80      Not read
                                       93

-------
RATE
                                                             RATE
                                 TABLE 8 (continued)
Option
  Line No.
Column
Contents
RATE
Rate constant changes are implemented  with this option.
              (optional)
              (optional)
                                 1-4
                                5-10
                                11-20
                                21-30
                   1-10
                    •
                    *
                  61-70
                  71-80
                   1-10
                    *
                    *
                  61-70
                  71-80
             RATE
             Not read
             Number of rate constants to be changed
             Special option for testing emissions,
             photolysis, dilution, etc.  A nonzero
             number sets all reaction rate constants to
             zero  except photolysis reactions
             Identification numbers for the reactions
             with  rate constants to be changed (each
             reaction number in each 10-column field)
             Not read
             List of the new rate constants (must be
             in the same order as entered on line 2).
             Each rate  constant in each 10-column
             field (right-justified if E format)
                                           Not read
                                       94

-------
SPEC                                                                   SPEC


                                 TABLE 8  (continued)


 Option          Line No.       Column                      Contents


 SPECIES       This option  allows the user to plot  isopleths for any species found in
              the kinetic  mechanism or to plot  concentration-time profiles for species
              besides 03  if the CALCULATE option is  used.

                   1              1-4        SPEC

                                11-20       Number of species to be plotted ( MAX = 5;
                                           DF  = 1)

                                21-80       Not read

                                 1-4        The alphanumeric symbol of  the species of
                                11-14       interest; left-justified  (DF = 03 [ozone])
                                21-24
                                31-34
                                41-44

                                45-80       Not read
                                      95

-------
ACCU                                                                   ACCU
                                 TABLE 8  (continued)


Option          Line  No.       Column                      Contents


ACCURACY      Increase or reduce the mathematical  accuracy of the isopleth diagram by
              increasing or decreasing the accuracy  of the numerical integration
              scheme, more or less accurate interpolation, etc.

                  1              1-4       ACCU

                                11-30       Not read

                                31-40       Error  tolerance in the numerical
                                           integration routine, from 0.1 to  0.00001;
                                           (DF =  0.003)

                                41-50       Tension  factor for hyperbolic spline
                                           functions used in first stage of
                                           interpolation from 0.001 to 50.;  (DF = 1)

                                51-60       Tension  factor for hyperbolic spline
                                           functions used in plotting isopleth lines
                                           (high  tensions lead to straight lines
                                           drawn  between the points obtained from the
                                           first  stage), from 0.001 to 50.;  (DF = 1)

                                61-70       If any nonzero value is entered in this
                                           field, simulations will terminate after
                                           any ozone maximum; no entry produces
                                           results  over the total simulation period
                                        96

-------
ALRE                                                                    ALRE

                                 TABLE 8 (continued)


Option          Line No.       Column                      Contents


ALREADY*      Include results from a previous run.

                  1              1-4       ALRE

                                11-20       Number  of previous simulations to be input

                                           If the  number  is positive, then read the
                                           following lines.  If the number is
                                           negative, then read previous simulation
                                           results from an external file

                  2              1-10       NMOC concentration

                                11-20       NOX concentration

                                21-30       Maximum one-hour average ozone
                                           concentration, ppm

                                31-40       Maximum one-hour average species con-
                                41-50       centrations (ppm) of any other species
                                51-60       for which isopleths are to be plotted.
                                61-70       These values are optional depending on
                                           the number of  species declared on the
                                           SPECIES line.   (Must be in the same
                                           order as listed on the SPECIES line.)
 *  Can be used only with the ISOPLETH option.
                                       97

-------
PLOT
                                                              PLOT
                                 TABLE  8  (continued)
Option
  Line No.
Column
Contents
PLOT
Activates the  drawing of the isopleth diagram on an off-line  plotter.

     1              1-4       PLOT

                  11-20      Scaling factor for the location of  labels
                             for each ozone isopleth.   The value should
                             be between 0.1 and O.8.;  (DF =  0.6)

                  21-30      If nonzero, a grid is overlaid  onto the
                             diagram.  If the value is positive  and
                             nonzero, a grid is overlaid on  the  diagram
                             using a different color pen (if available)

                             If the value is negative, a grid with  line
                             of different patterns (e.g., dot-dash)  is
                             overlaid on the plot.  The absolute value
                             of this number corresponds to different
                             patterns and textures

                  31-40      Length (in inches) of the abscissa  (NMOC
                             scale) of the isopleth diagram; (OF =  8.5)

                  41-50      Length (in inches) of the ordinate  (NOX
                             scale) of the isopleth diagram; (DF =
                             5.95)

                  51-60      Size  (in inches) of the numbers to  be
                             printed on the axes and of the  characters
                             in the title; (DF = 0.10)

                  61-70      The size (in inches) of the labels  on  the
                             ozone isopleths and the division marks on
                             the axis;  (DF = 0.07)
                                        98

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CRED
                                                             CRED
                                 TABLE 8 (continued)
Option
  Line No.
Column
Contents
CREDIT
Allow for post-0800 CO  emissions  1n EKMA calculations.  If the CRED
option 1s not used, defaults are  no post-0800 CO emissions, 1.2 ppm CO
for the 0600 to 0900 concentration, and 0.5 ppm CO aloft with no change
1n future year levels.
                  1
                   1-4

                  11-20


                  21-30
                                31-40
             CRED

             Enter a negative number to defeat option
             1n multiple  runs (DF=0)

             Number of  emission hours. Must be equal to
             number of  hours set  1n EMIS, MASS, or MOLE
             options.  If the value 1s positive then
             the CO emissions are entered as fractions
             of the 0600-0900 CO  concentration.  If the
             value 1s negative, the CO emissions are 1n
             mass units of kg/km  .
                              Initial mixing height.
                              mass units are Input
                                    Used only when
                                 1-10       Species name.  CO 1s the only name
                                           allowed.

                                11-20      0600-0900 present-day CO concentration
                                           (DF»0)

                                21-30      Not read

                                31-40      Present-day CO transported aloft
                                           (DF - 0.0)

                                41-50*      Percent change 1n CO emissions and 0600-
                                           0900 CO concentrations for the future year

                                51-60      Not read

                                61-70*      Future-year CO transported aloft
                  3+
                   1-10       Present-day hourly emissions of CO
                   11-20...    (continue on next line if necessary)
                                61-70
* Not used with CALC and ISOP options.
                                       99

-------
CALC                                                                   CALC

                                 TABLE 8  (continued)


Option          Line No.       Column                      Contents


CALCULATE     Perform a single simulation  with  the  initial NMOC and NOX concentrations
              specified on this line.

                  1              1-4       CALC

                                11-20       0600-0900 NMOC concentration

                                21-30       0600-0900 NOX concentration

                                31-40       Information option; entry of any nonzero
                                           value will result in printing of the
                                           computed concentrations of all species,
                                           the rate of change of all species,
                                           reaction rates, etc.  Photolysis constants
                                           are also printed

                                41-50       Time  (in minutes) from the beginning of
                                           the simulation at which computed
                                           concentrations of all species in the
                                           kinetic mechanism are to be printed; (DF =
                                           60)

                                51-60       Time  step  (in minutes) for subsequent
                                           printing of concentrations; (DF = 60)
                                        100

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EKMA                                                                    EKMA
                                  TABLE 8 (continued)

 Option          Line No.        Column                       Contents


 EKMA          Used to perform a VOC emission  requirement calculation

                    1              1-4       EKMA

                                 11-20      Base-case  ozone concentration, ppm

                                 21-30      NMOC/NOX ratio  (If the value is negative,
                                            the base-year NMOC and NOX  levels have
                                            been  determined in a previous simulation
                                            and are  entered on line 3.  Future-year
                                            calculations are  performed  based on the
                                            base-year  NMOC  and NOX levels.)

                                 31-40      Percent  change  in NOX emissions; positive
                                            number for increase, negative number for
                                            decrease (DF =  0)

                                 41-50      Future transport  indicator; if nonzero,
                                            input record 2  is required
                                            (DF = 0)

                                 51-60      Option to  generate report of change in
                                            ozone as a function of change in VOC
                                            emissions; if  1., generate  tabular report;
                                             if 2., generate tabular report and write
                                            results  to file.  (DF = 0., i.e., no
                                            report or  file  generated)

                                 61-70      Flag  to  do a calculation at a specified
                                            NMOC  level.  The  NMOC level is expressed
                                            as a  percent change from the base-year
                                             level.  The value is placed on line 3,
                                            columns  41-50.

               The next line is included only  if a nonzero  entry is specified for the
               future transport indicator (41-50).

                    2              1-10      Concentration  of  ozone transported in
               (optional)                   surface  layer  for post-control conditions,
                                            ppm;  (DF =0).  A negative  value activates
                                            the use  of the  future ozone transport
                                            estimate curves shown in Figure 4.  (A
                                             value less than -100 activates the use of
                                            the dotted line shown in Figure 4.)

                                 11-20      Concentration  of  ozone transported aloft
                                            for post-control  conditions, ppm;
                                             (DF =0).   A negative value activates the
                                             use of the future ozone transport estimate
                                             curves shown  in Figure 4.   (A value less
                                             than  -100 activates the use of the dotted
                                             line  shown in  Figure 4.)

-------
EKMA                                                                   EKMA
                                 TABLE 8 (continued)


Option          Line No.        Column     '                  Contents


EKMA              2             21-30      Concentration of NMOC transported  in the
                                           surface  layer for post-control conditions,
                                           ppmC;  (DF = 0).

                                           The  absolute value of the negative number
                                           entered  represents the median contribution
                                           factor as described  in Appendix B  of EPA
                                           (1981).

                                31-40      Concentration of NMOC transported  aloft
                                           for  post-control conditions, ppmC;
                                           (DF  =  0).

                                           The  absolute value of the negative number
                                           entered  represents a 40% reduction in
                                           present-day NMOC aloft

                                41-50      Concentration of NOX transported  in
                                           surface  layer for post-control conditions,
                                           ppm; (DF =0).

                                51-60      Concentration of NOX transported  aloft for
                                           post-control conditions, ppm;
                                            (DF  =  0).

The following line must be included even if the  default values of 0 are used  for  all
parameters.

                  3            1-10*      Measured 0600-0900 NMOC  (Value used  in
                                           emission density calculations)  (DF =  0.)

                                11-20*     Measured 0600-0900 NOX  (Value  used in
                                           emission density calculations)  (DF =  0.)

                                21-30      Calculated  NMOC that yields base-case
                                           Q3.   Declared  if a negative NMOC/NOX  ratio
                                            is entered  on  line  1.   (DF  = 0.)

                                31-40       Calculated  NOX  that  yields  base-case  03.
                                            Declared if a  negative  NMOC/NOX  ratio  is
                                            entered  on  line 1.   (DF  =  0.)

                                41-50       Change in  NMOC  level (percent)  for
                                            specific calculation after the base-year
                                            ozone is estimated  (used  only if column
                                            61-70 of line  1 is  nonzero).
 * Must  be  specified  so that OZIPM-4 can determine the location of the base-year
   ozone should  two or more base-year ozone values occur along a NMOC/NOX line.
   Values must agree  with those specified in MASS or MOLE option.

-------
ISOP                                                                        'SOP
                                  TABLE 8 (continued)
 Option          Line No.        Column                       Contents


 ISQPLETH      Construct isopleth  diagram(s) for 03 and other species according to the
               input parameters.   Default  isopleths for CU are 0.08, 0.12, 0.16, 0.20,
               0.24, 0.28,  0.30, 0,32, 0.34, 0.36 and 0.40 ppm.

                    1              1-4       ISOP

                                 11-20      Maximum NMOC concentration on abscissa of
                                            isopleth diagram; (DF = 2.0 ppmC)

                                 21-30      Maximum NOX concentration on ordinate of
                                            isopleth diagram; (DF = 0.28 ppm)

                                 31-40      Number of ozone isopleths to be drawn,
                                            from 1. to 20.; (DF = 11)

                                 41-50      Any nonzero value will activate the
                                            printing of solar noon and the time of the
                                            center of the maximum one-hour average
                                            ozone concentration for each simulation

                                 51-60      Not read

                                 61-70      Number of species to plot.  This number
                                            corresponds to the number of species
                                            entered on the SPECIES option

                    2              1-10       Ozone concentration of 1st isopleth, ppm
               (optional)
                                 11-20      Ozone concentration of 2nd isopleth, ppm

                                 21-30      Ozone concentration of 3rd isopleth, ppm

                                 31-40      Ozone concentration of 4th isopleth, ppm

                                 41-50      Ozone concentration of 5th isopleth, ppm

                                 51-60      Ozone concentration of 6th isopleth, ppm

                                 61-70      Ozone concentration of 7th isopleth, ppm
                                         103

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ISOP
                                                            ISOP
                                 TABLE  8  (continued)
Option
Line No.
Column
Contents
ISOPLETH          3
              (optional)
              (optional)
                  5+
                 1-10       Ozone concentration  of 8th isopleth, ppm
                  •
                  *
                  •
                61-70      Ozone concentration  of 14th  isopleth, ppm

                 1-10       Ozone concentration  of 15th  isopleth, ppm
                51-60      Ozone concentration of  20th  isopleth, ppm
                           Lines 2-4 are repeated  for each additional
                           species to be plotted  (must  be in  some
                           order as listed on the  SPECIES option).
                                        104

-------
bbbb                                                                bbbb
                               TABLE 8 (concluded)
Option         Line No.      Column                     Contents
bbbb         A blank line must follow all input options to terminate
             the  program.
                               1-4       Blanks
                                    105

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TABLE 9.  Files Used by OZIPM-4.
File
Input file
Output file
ALREADY file
FORTRAN
Unit*
5
6
9
Read(R)/
Write(W)
R
W
W
Comment
The card input deck

The output of the OZIPM-4 results
The results of each simulation
on
ALREADY file
PLOT file (optional)
8
EKMA file (optional)    11
       diagram point  are written  to  this
       file for  later use

R      File of results  from  a  previous  run
       used to continue an isopleth
       simulation or  redo the  isopleth

W      The file  to which CALCOMP  or
       offline plots  are written.  The
       file unit is dependent  on  the
       computer  system

W      The file  to which EKMA  calculations
       are written when the  option flag in
       columns 51-60  on the  EKMA  line is
       set to 2.
* Each of the unit numbers can be changed in the OZIPM-4 program by
  modifying the following statement in the BLOCK DATA routine:

         DATA IN/5/, IOUT/6/, IALN/9/, IALL/8/, IOZC/11/.
                                        106

-------
                            EXAMPLES OF OZIPM RUNS
     Five examples of how to use OZIPM-4 with the CBM-IV and optional
mechanisms are presented in this section.  Exhibits 1 through 10* show
the input and output files for each example.  Each example is discussed
1n detail.
Example 1

     Example 1 illustrates the use of the default CBM-IV mechanism with a
set of city-specific information described by PLACE. DILUTION. EMISSIONS.
and TRANSPORT options.  Exhibit 1 shows the input file for this example.
(The first three lines in this exhibit are used to orient the user by pro-
viding column numbers.)  A single simulation is performed using the CALCU-
LATE option at a NMOC value of 1.0 ppmC and a NOX vaTue of 0.10 ppm.  Also
note that there is a nonzero value in columns 31-40 of the CALCULATE
option, which will result 1n a detailed printout of the simulation.  The
SPECIES option is used in this simulation so that plots of maximum hourly-
averaged concentrations of N0£ and PAR can be obtained along with the plot
of the maximum hourly-averaged Oj concentration.

     The output from this simulation is shown in Exhibit 2.  The first
page of the output describes the version of OZIPM-4 being used.  The sec-
ond page is a printout of the input stream.  This feature is provided so
that users may readily review the input information associated with the
simulation output.  The default mechanism and the photolysis rates are
printed next because a value of -1 was placed on the MECHANISM option.
The next two pages are header pages that describe the inputs used in this
simulation.  The following pages contain the detailed simulation results
for each hour of the simulation.  At the end of the simulation is a sum-
mary of the maximum Oj, N02» and PAR concentrations found in the simula-
tion.  Three plots (one each for 0^, N02« and PAR)  in the output show the
temporal behavior for each species of interest.
* For the convenience of the user, Exhibits 1 through 10 are presented
  at the end of this section.
                                  107

-------
Example 2

     Example 2 illustrates the use of the CALCULATE  option for a chemical
mechanism.  In this example, the default CBM-IV mechanism is input with
one additional reaction to treat methanol (Reaction  83;  see Exhibit 3).
Exhibit 3 shows the input deck for this simulation.   The inputs for this
example are comparable to those for example 1,  with  the  additional options
TEMPERATURE, MOLE. DEPOSITION, INITIAL. ALOFT.  AND REACTIVITY invoked.
The chemical mechanism is implemented through the use of the MECHANISM
option.  Following the MECHANISM line is (1) the list of photolysis reac-
tions, (2) the list of the organic species, and (3)  the  carbon number of
each organic species.  The chemical reactions are input  next.

     The ZENITH option follows the MECHANISM option.  The zenith angle
dependence for each photolysis reaction is entered beginning at O(zero)
degrees.  Only seven photolysis reactions are input  even though there are
a total of eleven photolysis reactions.  Reactions 8, 14, and 23 have zen-
ith-angle dependences similar to those of N02 photolysis.  Since the pho-
tolysis rate constants for these reactions are constant  ratios to N02
photolysis, their zenith-angle dependence does not need  to be input with
the ZENITH option.
                                           •
     Following the ZENITH option are the city-specific options described
1n Example 1.  This example illustrates the use of the MOLE option when
post-0800 emissions are in units of moles m'W" .  In this example, sur-
face depositions of NO, N02, and 03 are treated explicitly.  The DEPOSI-
TION option shown in EXHIBIT 3 is used for illustrative purposes only.   In
realistic simulations, the deposition rate will vary with different sur-
face types.  The INITIAL option is used to input H20 and CO concentrations
other than the default values stored within the program.  The ALOFT option
is used to input PAN and CO transported aloft.  The  value entered for CO
overrides the default value of 0.5 ppm stored within the program.  The
output 1s shown 1n Exhibit 4.  Note that for this example CO concentra-
tions can be entered using the CREDIT option, but the user would have to
enter post-0800 emissions of CO.  This example assumes zero post-0800 CO
emissions.  The output formats are similar to those  given in Example 1.
Example 3

     Example 3 illustrates the use of the EKMA option to predict the
actual reduction in VOC emissions needed to reach the NAAQS of 0.12 ppm.
Exhibit 5 shows the input file for this example.  This example also illus-
trates the use of the MASS and CREDIT options.  The MASS option allows the
user to input mass emission densities in units of kg/km .  The first line
                                   108

-------
in the MASS option contains the negative number of hours of emissions,
followed by the measured 0600-0900 NMOC and NOX concentrations, and the
initial mixing height.  Note that the mixing height must be in meters.
The next lines contain the mass emissions of VOC and NOX.  The CO CREDIT
option 1s used to specify post-0800 CO emissions.  The CREDIT line (line
15 1n Exhibit 5) contains the negative number of hours of emissions, fol-
lowed by the Initial mixing height.  A negative value is used to indicate
that mass emission densities are used in the following lines.  The next
line contains the name of the species (CO is the only name allowed) fol-
lowed by the measured 0600-0900 concentration, the present-year concentra-
tions of CO transported aloft, the percent change in CO emissions in the
future year, and the future year CO concentrations transported aloft.  The
next lines contain the hourly CO emissions followed by the EKMA option.
The base-case ozone is 0.17 ppm, the NMOC/NOX ratio is 10, and the NOX
emissions are reduced by 10.0 percent for the future year.  The nonzero
flag in columns 41-50 of the EKMA option is used to specify non-zero
transport concentrations in the future year.  The range option on the EKMA
line is invoked on columns 51-60 to give ozone levels at varying VOC
reductions.  The nonzero value in columns 61-70 tells OZIPM-4 to do a
calculation for the future year at a specific NMOC level.  The next line
after the EKMA line determines the change in transport for the future
year.  The first two fields, columns 1-10 and 11-20, specify the future-
year ozone transported in the surface layer and aloft.  A negative value
is entered to tell OZIPM-4 to use the standard ozone curves described in
EPA (1981) and-shown in Figure 4.

     The future year NMOC transported in the surface layer and aloft is
input in columns 21-40 and 31-40, followed by the future year NOX trans-
ported in the surface layer and aloft (columns 41-50 and 51-60).  The
third line contains the measured 0600-0900 NMOC and NOX concentrations.
The 0600-0900 NMOC and NOX concentrations are used within the EKMA option
to determine the location of the base-year ozone closest to the measured
concentrations should a maximum or minimum occur along the NMOC/NOX
line.  The last field (columns 41-50) contains the specific NMOC level at
which the future calculation will be performed.  The output for this
example is shown in Exhibit 6.  The output formats are similar to the out-
put from the previous examples except that the simulations required to
make the VOC requirement estimate are printed.  Note that OZIPM-4 will
search for the NMOC and NOX level along the NMOC/NOX ratio until it finds
the base-case ozone of 0.17 ppm.  Then it performs the future year esti-
mate to obtain the VOC control requirement.

     Note that in this example NOX emissions were reduced by 10 percent
for the future year.  Suppose that we are now interested in determining
how much control estimates would change if we were to assume that NOX
                                  109

-------
emissions were reduced by 20 percent 1n the future year.   We  can save com-
puter time by using EKMA line 3 to specify the  NMOC  and NOX concentrations
that yielded the base-case ozone value of 0.17  ppm.   These values have
already been determined and are shown in Exhibit 6.   Thus, to run a new
simulation, which Involves a change only 1n future-year conditions, we
would Input the values of 0.46065 and 0.04607 determined  for  the base-year
NMOC and NOX concentrations 1n Columns 21-30 and 31-40, respectively, on
EKMA line 3.
Example 4

     Example 4 1s similar to Example 3 except that the NMOC transported 1n
the surface layer must be reduced due to upwind contributions.   The proce-
dure outlined 1n this example 1s that described 1n Appendix B of the 1981
EPA guidelines.  Exhibit 7 shows the Input file for this example.  The
card following the EKMA card contains the upwind NMOC median contribution
factor of 0.32.  The contribution factor 1s entered as a negative number
to distinguish 1t from an absolute concentration.  This example Illus-
trates the effects of "overwhelming" transport conditions for which a 100
percent VOC control requirement 1s not enough to reach the 0.12 ppm stan-
dard.  In this example the program will stop execution should a 100 per-
cent VOC control requirement be calculated (I.e., the 0600-0900 NMOC
location 1s zero).  In cases where transport conditions dominate, the user
should generate an Isopleth diagram to further examine the model Input
assumptions. The output for this example 1s shown 1n Exhibit 8.
Example 5

     Example 5 demonstrates the use of the ISOP option 1n OZIPM-4.  Exhi-
bit 9 shows the Input file for this example.  The output for this example
1s shown 1n Exhibit 10. The output contains the results of the simulations
performed for the ISOPLETH option.  The ozone Isopleth diagram 1s shown at
the end of the output file.  Note that the SPECIES option asked for two
species (03 and N02).  Thus, the simulations under the ISOPLETH option
provide the maximum one-hour values for both species.  Isopleth diagrams
are generated for both species (Exhibit 10) based on the 1sol1nes defined
by the user (lines 23 to 26 1n Exhibit 9).  Note that the user must
declare the number of species to be plotted 1n columns 61-70 on the
ISOPLETH line (line 22 1n Exhibit 9).
                                 110

-------
                                EXHIBIT  1

 1)           1234567
 2)  123456789012345678901234567890123456789012345678901234567890123456789012
 3)
 4)  MECH      -1.
 5)  TITL
 6)  EXAMPLE 1 - SINGLE CALCULATION
 7)  TRANS     .000      .080      0.        .050      0.        0.009
 8)  PLAC      38.629    90.206    5.0       1986.     6.0       21.
 9)  TEST CITY
10)  DILU      250.      1700.
11)  EMIS      -11.      .106      .086      .084      .058      .036
12)  .025      .024      .020      .019      .024      .013
13)  .343      .262      .239      .174      .117      .080      .081
14)  .068      .060      .075      .038
15)  SPEC      3.
16)  03        N02       PAR
17)  CALC      1.        .1        1.
18)      BLANK
19)
20)           1234567
21)  123456789012345678901234567890123456789012345678901234567890123456789012
                               111

-------
*                                     *

*   OZONE ISOPLETH PLOTTING  PACKAGE    *
*      WITH OPTIONAL  MECHANISMS        *
*                                     *

*              0 2 I  P  M               *
*                                     *

*             VERSION 4.00             *
*                                     *

*            DECEMBER,  1987            *
*                                     *
               EXHIBIT  2

-------
THE INPUTS  FOR  THIS  RUN  ARE
         MECH      -1-
         T1TL
         EXAMPLE
         TRANS
         PLAC
                                                           .058      .036
                                       .086      .08.
                   :  j
          •III      :oto      :»"
          sop3EC      »«       T
          CALC      1.         -1

-------
THE
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
REACTIONS
N02
0
03 +
0 *
0 +
0 +
N02 +
03
03
010
010 +
03 +
03 +
N03
N03 +
N03 +
N03 +
N205' +
N205
NO +
NO + .
NO +
HN02
OH +
HN02 +



NO
N02
N02
NO
03



H20
OH
H02

NO
N02
N02
H20

NO
N02 +
OH

HN02
HN02

NO
03
N02
NO
N03
N02
N03
0
010
0
2 OH
H02
OH
0.89 N02
2 N02
NO
N205
2 HN03
= N03
2 N02
H20 « 2 HN02
HN02
NO
N02
NO
0.89 0
0.11 NO
     N02
     N02
RATE CONSTANT
 l.OOOE+00
 4.323E+06
 2.664E+01
 1.375E+04
 2.309E+03
 2.438E+03
 4.731E-02
 5.300E-02
 l.OOOE+00
 4.246E+05
 3.260E+00
 l.OOOE+02
 3.000E+00
 3.390E+01
     OH
     N02
                           5.901E-01
                           1.853E+03
                           1.900E-06
                           2.776E+00
                           1.539E-04
                           1.600E-11
                           9.799E+03
                           1.975E-01
                           9.770E+03
                           1.500E-05
ACT. ENERGY(K)
 O.OOOE+00
-1.175E+03
 1.370E+03
 O.OOOE+00
-6.870E-»-02
-6.020E+02
 2.450E+03
 O.OOOE+00
 O.OOOE-t-00
-3.900E*02
 O.OOOE+00
 9.400E+02
 5.800E+02
 O.OOOE+00
-2.500E+02
 1.230E+03
-2.560E+02
 O.OOOE+00
 1.090E+04
-5.300E+02
 O.OOOE+00
-8.060E+02
 O.OOOE+00
 O.OOOE+00
 O.OOOE+00

-------
THE REACTIONS
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
N02 4-
OH 4-
H02 4-
H02 4-
PNA
OH +
H02 +
H02 4-
H202
OH 4-
OH 4-
FORH *
FORH
FORH
FORH *
FORH 4-
ALD2 +•
ALD2 -4-
AL02 4-
ALD2
C203 4-
C203 4-
PAN
C203 4-
C203 *
OH
HN03
NO
N02

PNA
H02
H02 4-

H202
CO
OH


0
N03
0
OH
N03

NO
N02

C203
H02
HN03
N03
OH
PNA
H02
N02
H202
H20 = H202
2 OH
H02
H02
H02
2 H02
CO
OH
HN03
C203
C203
C203
FORH
FORH
PAN
C203
2 FORH
0.79 FORH


4- N02

+ N02






4- CO
4- CO

4- H02 + CO
4- H02 * CO
+ OH

4- HN03
4- 2 H02 4- CO + X02
4- N02 + H02 + X02

+ N02
* 2 X02 4 2 H02
4 0.79 X02 4 0.79 H02 4 0.79 OH
RATE CONSTANT
 1.682E+04
 2.179E+02
 1.227E+04
 2.025E+03
 5.115E+00
 6.833E+03
 4.144E+03
 2.181E-01
 1.890E-01
 2.520E+03
 3.220E+02
 1.500E+04
 l.OOOE+00
 l.OOOE+00
 2.370E+02
 9.300E-01
 6.360E+02
 2.400E+04
 3.700E+00
 l.OOOE-^00
 1.831E+04
 1.223E+04
 2.220E-02
 3.700E+03
 9.600E+03
ACT.  ENERGY(K)
-7.130E+02
-l.OOOE+03
-2.400E-»-02
-7.490E+02
 1.012E+04
-3.800E+02
-1.150E+03
-5.800E+03
 O.OOOE^-00
 1.870E+02
 O.OOOE+00
 O.OOOE+00
 O.OOOE+00
 O.OOOE+00
 1.550E+03
 O.OOOE+00
 9.860E+02
-2.500E+02
 O.OOOE+00
 O.OOOE-t-00
-2.500E+02
-5.500E+03
 1.400E+04
 O.OOOE+00
 O.OOOE+00

-------
RATE CONSTANT  ACT. ENERGY(K)
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
OH
PAR
ROR
ROR
ROR
0
OH
03
N03
0
OH
03
TOL
T02
T02
OH
CRES
CRO
OPEN
OPEN

4-


4-
+
4-
4-
4-
4-
4-
4-
4-
•f

4-
4-
4- '

4-

OH


N02
OLE
OLE
OLE
OLE
ETH
ETH
ETH
OH
NO

CRES
N03
N02

OH
8
0.87
- 0.11
0.96
4- 0.04
S
=
0.63
+ 0.2
S
0.5
4- 0.33
0.91
4- 0.3
=
=
0.44
0.9
=
0.4
=
=
=
s
4-
FORM
X02
PAR
X02
X02N
H02

ALD2
FORM
FORM
H02
ALD2
CO
X02
N02
FORM
OH
X02
FORM
H02
N02
CRES
CRO
CRO

C203
X02
FORM
•f
4- 0.13
4- 0.76
4- 1.1
4- 0.02


+ 0.38
+ 0.02
+
+ 0.74
+ 0.44
t
* 1.7
* 1.56
•f 0.42
+• 0.08
+ 0.9
*
+ 0.6
+•

+
+ 2
X02
X02N
ROR
ALD2
ROR


H02
X02N
ALD2
FORM
H02
FORM
PAR
H02
FORM
CO
X02
H02
H02
X02
HN03

H02
CO
+ H02
+ 0.11 H02
+• 0.94 H02


* 0.28 X02
+ 0.22 PAR
PAR
+ 0.22 X02
PAR
+ 0«.09 X02N
4^ CO
+ 0.22 ALD2
+ 0.12 H02
+ 0.36 CRES
+ 0.9 OPEN

+ 0.6 H02


4- CO
+ 2 H02

+ 0.11 ALD2
- 2.1 PAR


* 0.3 CO
+ 0.2 OH
+ X02
* 0.1 OH
+ ALD2
4- 0.7 X02
+ H02

+ 0.56 T02


+ 0.3 OPEN



4- C203
2.100E+01
1.203E+03
1.371E+05
9.545E*04
2.200E+04
5.920E+03
4.200E4-04
1.800E-02
1.135E4-01
1.080E4-03
1.192E+04
2.702E-03
9.150E+03
1.200E4-04
2.500E4-02
6.100E+04
3.250E4-04
2.000E+04
8.400E+00
4.400E4-04
1.710E4-03
O.OOOE+00
8.000E4-03
O.OOOE+00
O.OOOE+00
3.240E4-02
-5.040E4-02
2.105E+03
O.OOOE-t-00
7.920E+02
-4.110E^02
2.633E4-03
-3.220E4-02
O.OOOE4-00
O.OOOE-t-00
O.OOOE4-00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE-t-00

-------
THE REACTIONS
RATE CONSTANT  ACT. EMERGY(K)
71
72
73
74
75
76
77
78
79
80
81
82
OPEN 4
OH 4
OH 4
MGLY
0 4
OH 4
03 4
N03 4
X02 4
X02N 4
X02 4
NR
03
XYL
MGLY

ISOP
ISOP
ISOP
ISOP
NO
NO
X02

0.03
0.69
0.7
1.1


0.6
0.5

0.1





ALD2
CO
H02
PAR
X02
C203
H02
CO
X02
ETH
FORM
PAR
X02N
N02


NR
4 0.62
4 0.08
+ 0.5
4 0.3
4-
4
4 0.8
4 0.45
+
4 0.4
4 0.4
4-0.06





C203
OH
X02
T02
C203
H02
AL02
ETH
FORM
MGLY
ALD2
CO





4 0.7
4 0.76
+ 0.2

4-
+ 0.55
4 0.9
4 0.67
4 0.2
4 0.55
4 0.44





FORM
H02
CRES

CO
OLE
PAR
H02
C203
ETH
H02





4 0.03
4 0.2
4 0.8


4 0.5
4 0.13
4 0.2
4 0.2
4 0.1





X02
MGLY
MGLY


X02
X02N
ALD2
MGLY
OH





1
3
2
8
2
1
1
4
1
1
2
1
.500E-02
.620E4Q4
.600E404
.960E4QO
.700E404
.420E405
.800E-02
.700E402
.200E404
.OOOE403
.OOOE403
.OOOE400
5
-1
0
0
0
0
0
0
0
0
-1
0
.OOOE402
.160E402
.OOOE400
.OOOE400
.OOOE400
.OOOE400
.OOOE400
.OOOE400
.OOOE4QO
.OOOE400
.300E403
.OOOE400

-------
                                         THE FOLLOWING PHOTOLYSIS RATE CONSTANTS ARE USED
         REACTION   SPECIES                                           ZENITH ANGLE (DEG)
           NO.                   0        10        20        30        40        50        60        70        78        86


             1        N02    5.89E-01  5.85E-01  5.71E-01  5.47E-01  5.09E-01  4.54E-01  3.74E-01  2.58E-01  1.34E-01  2.42E-02

             8        03     3.12E-02  3.10E-02  3.03E-02  2.90E-02  2.70E-02  2.40E-02  1.98E-02  1.37E-02  7.11E-03  1.28E-03

             9        03     2.72E-03  2.62E-03  2.36E-03  1.96E-03  1.46E-03  9.44E-04  4.62E-04  1.39E-04  2.95E-05  3.15E-06

            14        N03    2.00E+01  1.98E+01  1.94E+01  1.85E+01  1.73E+01  1.54E+01  1.27E+01  8.74E+00  4.55E+00  8.20E-01

            23        HN02   1.16E-01  1.16E-01  1.13E-01  1.08E-01  1.01E-01  8.96E-02  7.39E-02  5.09E-02  2.65E-02  4.78E-03

            34        H202   6.40E-04  6.34E-04  6.12E-04  5.73E-04  5.15E-04  4.36E-04  3.27E-04  1.95E-04  8.79E-05  2.40E-05

            38        FORM   2.18E-03  2.14E-03  2.03E-03  1.86E-03  1.60E-03  1.27E-03  8.73E-04  4.48E-04  1.72E-04  4.28E-05
i—•
oo           39        FORM   3.39E-03  3.35E-03  3.24E-03  3.03E-03  2.72E-03  2.30E-03  1.73E-03  1.03E-03  4.65E-04  1.27E-04

            45        ALD2   3.47E-04  3.38E-04  3.14E-04  2.75E-04  2.22E-04  1.61E-04  9.61E-05  4.07E-05  1.22E-05  2.27E-06

            69        OPEN   1.83E-02  1.80E-02  1.71E-02  1.56E-02  1.34E-02  1.07E-02  7.33E-03  3.76E-03  1.44E-03  3.60E-04

            74        MGLY   1.95E-02  1.92E-02  1.82E-02  1.67E-02  1.43E-02  1.14E-02  7.82E-03  4.01E-03  1.54E-03  3.84E-04

-------
EXAMPLE 1  - SINGLE CALCULATION
PHOTOLYTIC RATE CONSTANTS CALCULATED FOR
         TEST CITY
LATITUDE
LONGITUDE
TIME ZONE
DATE
TIME
38.629
90.206
5.0
6 21
800 TO



1986
1800
                                 LOCAL DAYLIGHT TIME
DILUTION DETERMINED FROM THE FOLLOWING
INVERSION HEIGHTS     INITIAL   250.      FINAL      1700.
TIMING                START     800.      STOP       1500.

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR)
TIME       800     900    1000    1100    1200    1300    1400    1500
HEIGHT     250.0   503.1   821.2  1119.5  1340.2  1496.2  1610.8  1700.0
REACTIVITY
EMISSIONS       ETH  FRACTION  .037   OLE  FRACTION  .035   ALD2 FRACTION  .052
EMISSIONS       FORM FRACTION  .021   TOL  FRACTION  .089   XYL  FRACTION  .117
EMISSIONS       PAR  FRACTION  .564   ISOP FRACTION  .000   NR   FRACTION  .085

ALOFT           ETH  FRACTION  .034   OLE  FRACTION  .020   ALD2 FRACTION  .037

ALOFT           FORM FRACTION  .070   TOL  FRACTION  .042   XYL  FRACTION  .026
ALOFT           PAR  FRACTION  .498   ISOP FRACTION  .000   NR   FRACTION  .273
N02/NOX        .250

-------
                                        TRANSPORTED  CONCENTRATIONS

                                        ALOFT                OZONE      .080      HYDROCARBON    .050     NOX       .009  PPM




                                        CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE  INITIAL PRECURSORS)

                                        SPECIES      HOUR          123456789    10
                                                                11


                                          VOC     FRACTION       .106   .086   .084   .058   .036   .025   .024   .020   .019   .024
                                                                .013


                                          NOX     FRACTION       .343   .262   .239   .174   .117   .080   .081   .068   .060   .075
                                                                .038
ro
o

-------
                                             EXAMPLE 1 - SINGLE CALCULATION


THE ERROR TOLERANCE IS  3.000E-03


THE TEMPERATURE USED IS  3.030E-I-02


THE MIXING HEIGHT IS  2.50E+02


THE RATE CONSTANTS USED WERE



    3.248E-01    4.051E+06    2.874E+01    1.375E+04    2.223E+03    2.358E+03    5.418E-02    1.722E-02    2.835E-04    4.155E+05


    3.260E-»-00    1.053E+02    3.098E+00    1.101E+01    4.355E+04    6.317E-01    1.827E + 03    1.900E-06    5.076E + 00    1.494E-04


    1.600E-11    9.371E+03    6.416E-02    9.770E*03    1.500E-05    1.617E+04    2.062E + 02    1.211E+04    1.943E-I-03    8.959E+00


    6.691E+03    3.888E+03    1.582E-01    2.708E-04    2.546E+03    3.220E+02    1.500E+04    6.762E-04    1.433E-03    2.582E+02


    9.300E-01    6.717E + 02    2.367E-»-04    3.700E+00    6.830E-05    1.806E + 04    9.019E + 03    4.820E-02    3.700E + 03    9.600E+03


    2.309E+01    1.203E+03    2.135E+05    9.545E+04    2.200E+04    6.027E+03    4.084E+04    2.023E-02    1.135E*01    1.128E+03
1.165E+04    3.126E-03    8.988E*03    1.200E+04    2.500E+02    6.100E+04    3.250E+04    2.000E*04    5.680E-03
THE PHOTOLYSIS REACTIONS ARE
                                                  14
                                                           23
34
38
39
45
           69
                    74
THE PHOTOLYTIC RATE CONSTANTS ARE
        3.248E-01    1.722E-02    2.835E-04
        5.680E-03    6.059E-03
                                                                                                                         4.400E+04
    1.542E-02    3.597E+04    2.600E+04    6.059E-03    2.700E+04    1.420E + 05    1.800E-02    4.700E+02     1.200E-»-04     l.OOOE + 03


    1.861E+03    l.OOOE+00
                                           1.101E+01     6.416E-02    2.708E-04    6.762E-04    1.433E-03
                                    6.830E-05

-------
          TIME      NHOC       NMOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
          800.
1.00000
10.00000
.10000
.25000
.00000
.02500
.56400
TIME
INTERVAL


8.000E+02 2
l.OOOE-10 0
5
0
NET RATES -8
0
-5
0
N02
HN03
PAR
MGLY
.500E-02 7
.OOOE+00 0
.640E-01 0
.OOOE+00 1
.296E-03 7
.OOOE+00 1
.922E-03 0
.OOOE+00 -1
NO
HN02
X02N
XYL
.500E-02 0.
.OOOE+00 0.
.OOOE+00 0.
.462E-02 0.
.700E-03 8.
.200E-09 0.
.OOOE+00 0.
.598E-04 0.
0
PNA
ROR
ISOP
OOOE+00
OOOE+00
OOOE+00
OOOE+00
121E-03
OOOE+00
OOOE+00
OOOE+00
03
H202
OLE
NR
0. OOOE+00
0. OOOE+00
1.750E-02
8.500E-02
1.-027E-03
0. OOOE+00
-1.873E-04
-7.655E-04
N03
CO
ETH

0. OOOE+00
1.200E+00
1.850E-02

0. OOOE+00
-8.937E-03
-1.938E-04

010
FORM
TOL

0. OOOE+00
2.100E-02
1.271E-02

0. OOOE+00
-2.300E-04
-1.369E-04













H20
ALD2
CRES

2.000E+04
2.600E-02
0. OOOE+00

-6.000E-10
-2.776E-04
0. OOOE+00

OH
C203
T02

0. OOOE+00
0. OOOE+00
0. OOOE+00

0. OOOE+00
0. OOOE+00
0. OOOE+00

H02
X02
OPEN

0. OOOE+00
0. OOOE+00
0. OOOE+00

3.195E-05
1.776E-06
0. OOOE+00

N205
PAN
CRO

0. OOOE+00
0. OOOE+00
0. OOOE+00

0. OOOE+00
0. OOOE+00
0. OOOE+00

THE REACTION RATES ARE
8.12E-03
O.OOE+00
6.00E-10
O.OOE+00
£ O.OOE+00
Ri O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
8.50E-02
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00

0.
0.
0.
0.
0.
0.
0.
0.

OOE+00 0
OOE+00 0
OOE+00 0
OOE+00 0
OOE+00 1
OOE+00 0
OOE+00 0
OOE+00 0

.OOE+00 0.
.OOE+00 0.
.OOE+00 0.
.OOE+00 0.
.78E-06 0.
.OOE+00 0.
.OOE+00 0.
.OOE+00 0.

OOE+00
OOE+00
OOE+00
OOE+00
OOE+00
OOE+00
OOE+00
OOE+00

0
0
0
0
0
0
0
0

.OOE+00
.OOE+00
.OOE+00
.OOE+00
.OOE+00
.OOE+00
.OOE+00
.OOE+00

O.OOE+00
O.OOE+00
O.OOE+00
1.42E-05
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00

O.OOE+00
O.OOE+00
O.OOE+00
3.01E-05
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00

O.OOE+00
8.41E-07
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00

THE PHOTOLYTIC RATE CONSTANTS ARE
        3.248E-01    1.722E-02    2.835E-04    1.101E+01     6.416E-02    2.708E-04    6.762E-04    1.433E-03    6.830E-05
        5.680E-03    6.059E-03
THE CURRENT MIXING HEIGHT IS
               250.00
THE CURRENT TEMPERATURE IS
               303.00
THE CURRENT ZENITH ANGLE IS
                64.75

-------
          TIME      NHOC       NMOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)   (INSTANT)
          900.
.56332
8.13658
.06923
.62694
.02527
.04341
.31967
TIME
INTERVAL

9.
9.


NET



THE




3
J




OOOE+02 4.
182E+00 1.
3.
4.
RATES -8.
3.
-2.
3.
N02
HN03
PAR
MGLY
341E-02
414E-03
197E-01
737E-04
855E-06
133E-05
544E-03
135E-06


2
1
1
7
-3
-1
9
-7
NO 0 03 N03
HN02 PNA H202 CO
X02N ROR OLE ETH
XYL ISOP NR
.583E-02 4.773E-09 2.527E-02 5.211E-08
.815E-04 5.183E-06 4.183E-08 8.496E-01
.439E-07 6.105E-11 8.676E-03 1.023E-02
.347E-03 O.OOOE+00 5.356E-02
.994E-04 -3.147E-07 4.570E-04 -5.316E-08
.936E-06 8.093E-08 1.712E-09 -3.421E-03
.509E-10 5.308E-09 -9.467E-05 -8.702E-05
.665E-05 O.OOOE+00 -3.292E-04
01D
FORM
TOL

4.119E
1.360E
6.960E

2.852E
-7.529E


-11
-02
-03

-09
-05






_
.
-6.008E-05



H20
ALD2
CRES

2.000E+04
1.559E-02
2.954E-04

2.717E-06
1.072E-04
3.489E-06

OH
C203
T02

6.386E-08
5.003E-08
1.304E-08

2.727E-08
-4.765E-09
-6.389E-10

H02
X02
OPEN

5.523E-07
3.320E-07
1.517E-04

-3.341E-08
-2.163E-08
5.230E-07

N205
PAN
CRO

8.016E-07
2.426E-04
1.107E-09

2.562E-08
5.479E-06
-1.120E-10

REACTION RATES ARE
1.87E-02
2.69E-06
3.59E-10
2.21E-09
6.59E-10
1.47E-06
7.61E-06
5.91E-08
2.05E-10
1.93E
1.70E
1.55E
1.19E
5.00E
2.46E
8.08E
1.69E
5.36E
-02
-07
-05
-09
-08
-05
-07
-05
-02
1.88E-02 2.85E-06 4.60E-07 2
4.32E-08 7.63E-07 5.86E-05 1
1.55E-05 1.13E-07 4.94E-13 4
9.65E-10 1.69E-11 6.80E-12 1
2.36E-05 3.01E-09 2.19E-06 2
1.30E-05 5.83E-06 5.83E-08 2
4.00E-06 4.04E-06 3.26E-06 1
7.87E-07 4.89E-06 O.OOE+00 0

.91E-07
.43E-09
.48E-05
.75E-05
.33E-05
.50E-07
.15E-06
.OOE+00










5.
4.
1.
1.
1.
2.
5.
0.

94E-05
13E-06
86E-08
30E-05
96E-05
26E-05
OOE-07
OOE+00

5.78E-04
3.05E-08
1.73E-04
1.57E-05
1.17E-05
4.43E-06
9.61E-07
O.OOE+00

1.98E-05
4.07E-06
4.66E-05
2.91E-05
9.26E-12
5.13E-09
1.47E-06
1.03E-04

1.71E-05
9.97E-08
4.64E-05
1.68E-08
2.65E-10
5.51E-08
4.26E-07
3.72E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        4.318E-01    2.288E-02
        9.670E-03    1.031E-02
               7.838E-04
                 1.464E+01
                 8.527E-02
                  4.039E-04
                   1.151E-03
                    2.137E-03
                     1.406E-04
THE CURRENT MIXING HEIGHT IS
              503.11
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               53.12

-------
           TIME
          (LOT )


          1000.
 NMOC
TOTAL
.37836
 NMOC/
  NOX
7.51671
 NOX
TOTAL
.05034
  N02         03          N02         PAR
FRACTION   (INSTANT)   (INSTANT)   (INSTANT)
 .74531
.05041
.03752
.21701
TIME
INTERVAL
l.OOOE+03
1.569E+01
NET RATES
N02
HN03
PAR
MGLY
3.752E-02
3.566E-03
2.170E-01
5.370E-04
-1.119E-04
4.174E-05
-1.081E-03
-2.526E-08
NO
HN02
X02N
XYL
1.282E-02
1.193E-04
3.174E-07
4.177E-03
-1.162E-04
-3.519E-07
3.271E-09
-3.544E-05
0
PNA
ROR
ISOP
5.001E-09
1.013E-05
6.696E-11
O.OOOE+00
-2.008E-07
7.744E-08
-1.936E-10
O.OOOE+00
03
H202
OLE
NR
5.041E-02
3.118E-07
4.714E-03
4.031E-02
3.558E-04
8.688E-09
-4.482E-05
-1.377E-04
N03
CO
ETH
1.745E-07
7.166E-01
6.658E-03
-1.007E-08
-1.364E-03
-3.910E-05
01D
FORM
TOL
1.454E-10
1.064E-02
4.516E-03
8.613E-10
-2.861E-05
-2.628E-05
H20
AL02
CRES
2.000E-I-04
1.131E-02
4.253E-04
-9.577E-06
-4.400E-05
1.064E-06
OH
C203
T02
1.031E-07
1.211E-07
1.731E-08
2.377E-08
4.625E-10
-1.069E-10
H02
X02
OPEN
1.247E-06
7.198E-07
1.432E-04
1.563E-09
-2.475E-10
-3.695E-07
N205
PAN
CRO
2.332E-06
6.190E-04
4.640E-09
1.955E-08
7.082E-06
4.272E-10
 THE REACTION RATES ARE
ro
1.89E-02
9.48E-06
1.54E-10
6.99E-09
1.73E-09
2.38E-06
8.00E-06
1.11E-07
9.64E-10
2.03E-02
5.47E-07
1.24E-05
6.05E-09
3.80E-08
2.69E-05
1.05E-06
1.55E-05
4.03E-02
1.86E-02
1.95E-07
1.18E-05
4.92E-09
2.76E-05
1.43E-05
4.19E-06
1.44E-06
2.58E-06
2.97E-06
1.20E-07
1.58E-10
7.30E-09
6.39E-06
2.66E-06
7.49E-06
4.17E-07
9.74E-05
2.13E-13
8.19E-11
2.41E-06
5.53E-08
4.33E-06
O.OOE+00
1.51E-07
4.14E-09
6.25E-05
2.38E-05
2.80E-05
1.42E-07
2.67E-06
O.OOE+00
1.02E-04
1.20E-05
7.58E-08
1.65E-05
4.10E-05
1.99E-05
2.41E-06
O.OOE-i-00
1..34E-03
8.86E-08
1.94E-04
1.66E-05
2.98E-05
4.81E-06
3.48E-06
O.OOE+00
6.99E-05
1.18E-05
9.09E-05
2.85E-05
5.42E-11
9.34E-09
1.87E-06
1.11E-04
6.04E-05
2.46E-08
9.07E-05
1.37E-08
1.45E-09
3.76E-08
6.49E-07
4.07E-06
 THE PHOTOLYTIC RATE CONSTANTS ARE
         5.025E-01    2.663E-02    1.387E-03    1.704E+01    9.925E-02    5.053E-04    1.556E-03    2.673E-03    2.133E-04
         1.307E-02    1.394E-02
 THE CURRENT MIXING HEIGHT IS     821.23


 THE CURRENT TEMPERATURE IS       303.00
 THE CURRENT ZENITH ANGLE IS
               41.43

-------
 TIME
(LOT )


1100.
 NMOC
TOTAL
                   .29574
NHOC/
 NOX
7.49239
              NOX
             TOTAL
            .03947
                                                        N02         03
                                                      FRACTION   (INSTANT)
                                    .79029
.06994
(INSTANT)


  .03119
.17254
TIME N02 NO 0 03
INTERVAL HN03 HN02 PNA H202
PAR X02N ROR OLE
MGLY XYL ISOP NR
1.100E+03 3.119E-02 8.278E-03 4.740E-09 6.994E
1.569E+01 6.576E-03 1.107E-04 1.551E-05 1.371E
1.725E-01 6.093E-07 8.312E-11 2.704E
5.122E-04 2.585E-03 O.OOOE+00 3.479E
-02
-06
-03
-02
NET RATES -9.876E-05 -5.526E-05 9.341E-07 3.114E-04
5.996E-05 -7.024E-08 1.542E-07 3.054E
-5.069E-04 7.621E-09 -2.843E-09 -2.570E
-6.622E-07 -2.058E-05 O.OOOE+00 -6.012E
THE REACTION RATES ARE
1.71E-02 1.92E-02 1.66E-02 2.03E-06
1.86E-05 1.19E-06 4.98E-07 5.59E-06
8.26E-11 1.25E-05 1.19E-05 1.74E-07
1.67E-08 2.05E-08 1.67E-08 7.85E-10
> 2.70E-09 3.03E-08 3.63E-05 1.06E-08
' 3.71E-06 3.34E-05 1.77E-05 7.93E-06
9.28E-06 1.08E-06 4.91E-06 2.06E-06
1.33E-07 1.50E-05 2.14E-06 8.53E-06
3.17E-09 3.48E-02
-08
-05
-05

3
1
1
5
2
5
5
0

3
6
4

-8
-5
-2


.29E
.09E
.84E
.62E
.61E
.70E
.18E
N03
CO
ETH
.014E
.617E
.948E

.667E
.760E
.151E


-07
-04
-13
-10
-06
-08
-06
.OOE+00


-07
-01
-03

-09
-04
-05


9
5
8
3
3
7
4
0

010
FORM
TOL
2.851E-10
9.620E-03
3.394E-03

-1.371E-08
-9.165E-06
-1.363E-05


.25E-08
.94E-09
.12E-05
.43E-05
.59E-05
.73E-08
.33E-06
.OOE+00





_
_
_


1.
1.
2.
2.
6.
1.
4.
0.

H20
AL02
CRES
2.000E+04
9.522E-03
4.407E-04

1.873E-05
2.060E-05
4.171E-07


18E-04
72E-05
18E-07
32E-05
75E-05
78E-05
32E-06
OOE+00

OH
C203
T02
1.609E-07
2.401E-07
2.072E-08

-2.388E-08
7.946E-09
1.992E-10


2.03E-03
1.27E-07
2.30E-04
1.79E-05
5.36E-05
3.83E-06
6.05E-06
O.OOE+00

2
1
1

-9
3
-2


1
1
1
2
2
9
1
1

H02
X02
OPEN
.297E-06
.306E-06
.234E-04

.861E-09
.075E-08
.631E-07


.37E-04
.70E-05
.39E-04
.91E-05
.13E-10
.25E-09
.93E-06
.30E-04

N205
PAN
CRO
3.352E-06
1.112E-03
9.692E-09

2.375E-08
9.622E-06
4.475E-10


1.18E-04
1.02E-08
1.39E-04
1.18E-08
5.29E-09
2.65E-08
8.74E-07
5.04E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.467E-01    2.898E-02    1.959E-03    1.853E+01     1.080E-01     5.723E-04    1.858E-03    3.028E-03    2.741E-04
        1.560E-02    1.664E-02
THE CURRENT MIXING HEIGHT IS    1119.47
THE CURRENT TEMPERATURE IS
   303.00
THE CURRENT ZENITH ANGLE IS
    30.10

-------
          TIME      NMOC       NMOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)   (INSTANT)   (INSTANT)
         1200.
.25023
8.10484
.03087
.82299
.08911
.02541
.14952
TIME
INTERVAL


1.
1.


NET



THE




3
1





200E+03 2
892E+01 1
1
4
RATES -1
7
-3
-1
N02
HN03
PAR
MGLY
.541E-02
.072E-02
.495E-01
.509E-04
.005E-04
.757E-05
.021E-04
.393E-06




5.
1.
1.
1.
-3.
-1.
1.
-1.
NO 0 03 N03
HN02 PNA H202 CO
X02N ROR OLE ETH
XYL ISOP NR
465E-03 4.293E-09 8.911E-02 4.569E-07
042E-04 2.252E-05 4.924E-06 6.380E-01
169E-06 1.054E-10 1.466E-03 3.863E-03
562E-03 O.OOOE+00 3.224E-02
912E-05 6.024E-08 3.378E-04 1.295E-08
716E-07 1.456E-07 1.008E-07 -2.668E-04
493E-08 -8.868E-10 -1.651E-05 -1.597E-05
435E-05 O.OOOE+00 -3.055E-05
010
FORM
TOL

4.363E-10
9.268E-03
2.727E-03

-3.365E-10
-4.484E-06
-9.530E-06













H20
AL02
CRES

2.000E+04
8.480E-03
3.795E-04

-2.865E-05
-1.637E-05
-1.529E-06

OH
C203
T02

2.354E-07
4.489E-07
2.281E-08

-5.768E-08
1.297E-08
-3.179E-10





4
2
1

8
4
-3

H02
X02
OPEN

.091E-06
.292E-06
.065E-04

.339E-08
.600E-08
.298E-07

N205
PAN
CRO

4.143E-06
1.784E-03
1.538E-08

1.347E-08
1.282E-05
3.656E-10

REACTION RATES ARE
1.45E-02
2.84E-05
4.44E-11
3.55E-08
3.94E-09
5.43E-06
1.06E-05
1.46E-07
9.78E-09
1.74E
2.21E
1.21E
6.51E
2.45E
-02
-06
-05
-08
-08
4.23E-05
1.08E
1.32E
3.22E
-06
-05
-02
1.40E-02 1.50E-06 2.42E-07 5
1.13E-06 8.84E-06 1.09E-041 7
1.17E-05 2.40E-07 1.63E-13 9
5.29E-08 3.01E-09 2.95E-09 4
4.72E-05 1.43E-08 2.66E-06 4
2.25E-05 1.01E-05 5.89E-08 3
5.77E-06 1.50E-06 5.70E-06 5
2.76E-06 8.21E-06 O.OOE+00 0

.53E-08
.33E-09
.67E-05
.84E-05
.43E-05
.79E-08
.45E-06
.OOE+00

1
2
5
3
1
1
5
0

.23E-04
.12E-05
.20E-07
.27E-05
.03E-04
.41E-05
.63E-06
.OOE+00

2.70E-03
1.57E-07
2.71E-04
1.88E-05
8.60E-05
2.64E-06
7.81E-06
O.OOE+00

2
2
2
3
7
7
1
1

.10E-04
.10E-05
.02E-04
.OOE-05
.46E-10
.60E-09
.82E-06
.50E-04

1.81E-04
4.46E-09
2.02E-04
1.03E-08
1.76E-08
1.87E-08
1.10E-06
6.39E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.710E-01    3.026E-02    2.353E-03    1.936E+01     1.128E-01     6.117E-04     2.031E-03    3.236E-03    3.136E-04
        1.706E-02    1.820E-02
THE CURRENT MIXING HEIGHT IS    1340.22
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               20.18

-------
          TIME      NHOC       NHOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)   (INSTANT)   (INSTANT)
         1300.
.21774
9.67447
.02251
.85293
.11076
.01920
.13376
TIME
INTERVAL

1.300E+03 1
2.000E+01 1
1
3
NET RATES -1
8
-2
-1
N02
HN03
PAR
MGLY
.920E-02
.569E-02
.338E-01
.476E-04
.079E-04
.616E-05
.322E-04
.976E-06


3
8
2
8
-3
-3
4
-9
NO 0 03
HN02 PNA H202
X02N ROR OLE
XYL ISOP NR
.310E-03 3.646E-09 1.108E-01
.974E-05 3.227E-05 1.733E-05
.445E-06 1.341E-10 6.842E-04
.364E-04 O.OOOE+00 3.081E-02
.052E-05 -1.137E-08 3.874E-04
.119E-07 2.139E-09 3.732E-07
.966E-08 1.446E-09 -9.713E-06
.833E-06 O.OOOE+00 -1.805E-05
N03
CO
ETH

6.728E-07
6.261E-01
2.965E-03

1.239E-08
-1.453E-04
-1.415E-05

01D
FORM
TOL

5.773E-10
8.938E-03
2.197E-03

-3.947E-09
-7.212E-06
-8.325E-06











H20
AL02
CRES

2.000E+04
7.434E-03
2.744E-04

-3.801E-05
-1.862E-05
-1.812E-06

OH
C203
T02

3.346E-07
8.537E-07
2.319E-08

-4.971E-07
1.353E-07
1.115E-09



7
4
8

7
2
-4

H02
X02
OPEN

.756E-06
.272E-06
.305E-05

.078E-07
.643E-07
.382E-07

N205
PAN
CRO

4.613E-06
2.652E-03
2.146E-08

3.050E-09
1.610E-05
1.907E-09

THE REACTION RATES ARE
1.11E-02
3.76E-05
2.03E-11
7.23E-08
o 5.59E-09
J 7.72E-06
1.16E-05
1.42E-07
3.40E-08
1.48E
3.90E
1.04E
2.34E
1.82E
5.38E
1.03E
-02
-06
-05
-07
-08
-05
-06
1.01E-05
3.08E
-02
1.05E-02 9.63E-07 1
2.66E-06 1.32E-05 9
1.03E-05 2.93E-07 1
1.90E-07 1.08E-08 1
5.89E-05 1.85E-08 2
2.86E-05 1.28E-05 5
6.61E-06 9.21E-07 5
3.02E-06 6.52E-06 0

.56E-07 2
.70E-05 8
.21E-13 1
.48E-08 6
.44E-06 5
.66E-08 1
.80E-06 5
.OOE+00 0

.85E-08
.16E-09
.04E-04
.75E-05
.10E-05
.50E-08
.60E-06
.OOE+00

1
2
1
4
1
9
6
0

.15E-04
.36E-05
.08E-06
.49E-05
.48E-04
.35E-06
.OOE-06
.OOE+00

3.40E-03
1.75E-07
3.11E-04
1.87E-05
1.28E-04
1.53E-06
8.24E-06
O.OOE+00

2
2
2
2
2
5
1
1

.78E-04
.34E-05
.89E-04
.95E-05
.70E-09
.23E-09
.46E-06
.70E-04

2.40E-04
1.64E-09
2.89E-04
8.42E-09
6.36E-08
1.22E-08
1.22E-06
8.09E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.793E-01    3.070E-02    2.506E-03
        1.759E-02    1.876E-02
                            1.964E+01
                              1.144E-01
                              6.247E-04
                               2.094E-03
                                3.305E-03
                                 3.278E-04
THE CURRENT MIXING HEIGHT IS    1496.21
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               15.19

-------
          TIME      NMOC       NMOC/        NOX         N02         03          N02         PAR
         (LDT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1400.
.19088
13.26779
.01439
.88188
.13559
.01269
.12036
TIME
INTERVAL

1.400E+03 1
2.000E+01 2
1
2
NET RATES -1
7
-2
-2
N02
HN03
PAR
MGLY
.269E-02 1
.071E-02 6
.204E-01 5
.240E-04 3
.130E-04 -1
.831E-05 -4
.127E-04 9
.010E-06 -5
NO 0 03
HN02 PNA H202
X02N ROR OLE
XYL ISOP NR
.699E-03 2.880E-09 1.356E-01
.641E-05 4.647E-05 7.121E-05
.966E-06 1.686E-10 2.652E-04
.729E-04 O.OOOE+00 2.991E-02
.398E-05 8.887E-08 4.441E-04
.334E-07 1.216E-06 1.823E-06
.587E-08 3.185E-08 -4.446E-06
.562E-06 O.OOOE+00 -1.144E-05
N03
CO
ETH

9.588E-07
6.189E-01
2.148E-03

3.259E-08
-1.035E-04
-1.279E-05

010
FORM
TOL

6.702E


-10



8.337E-03
1.708E

3.929E
-1.267E
-7.830E

-03

-10
-05
-06







H20
AL02
CRES

2.000E+04
6.249E-03
1.759E-04

-4.477E-05
-1.997E-05
-1.405E-06

OH
C203
T02

4.675E-07
1.776E-06
2.174E-08

1.833E-07
-4.211E-07
2.321E-08



1
9
5

-1
1
-4

H02
X02
OPEN

.695E-05
.224E-06
.669E-05

.165E-06
.041E-07
.114E-07

N205
PAN
CRO

4.344E-06
3.723E-03
2.956E-08

6.534E-09
1.995E-05
-1.381E-08

THE REACTION RATES ARE
7.26E-03
4.37E-05
6.90E-12
1.45E-07
7.43E-09
1 1.08E-05
1.17E-05
1.19E-07
1.58E-07
1.17E-02
6.68E-06
7.44E-06
1.12E-06
1.21E-08
6.77E-05
9.11E-07
6.27E-06
2.99E-02
6.62E-03 5.02E-07 8
7.12E-06 1.86E-05 7
7.51E-06 3.03E-07 6
9.09E-07 4.37E-08 8
6.92E-05 2.22E-08 1
3.60E-05 1.61E-05 4
7.18E-06 4.43E-07 5
2.72E-06 4.10E-06 0

.12E-08 1
.10E-05 7
.62E-14 9
.48E-08 9
.97E-06 5
.71E-08 4
.43E-06 5
.OOE+00 0

.15E-08
.68E-09
.59E-05
.32E-05
.45E-05
.60E-09
.02E-06
.OOE+00










9
2
2
5
2
5
5
0

.32E-05
.22E-05
.OOE-06
.85E-05
.03E-04
.06E-06
.48E-06
.OOE+00

4.11E-03
1.65E-07
3.49E-04
1.70E-05
1.79E-04
7.27E-07
7.50E-06
O.OOE+00

3
2
4
2
1
2
9
1

.22E-04
.20E-05
.18E-04
.71E-05
.17E-08
.89E-09
.72E-07
.88E-04

2.78E-04
4.32E-10
4.16E-04
6.20E-09
2.89E-07
6.98E-09
1.17E-06
1.01E-05

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.722E-01    3.033E-02    2.376E-03
        1.714E-02    1.828E-02
                            1.940E+01
                               1.130E-01
                              6.137E-04
                               2.041E-03
                                3.247E-03
                                 3.158E-04
THE CURRENT MIXING HEIGHT IS    1610.77
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               19.50

-------
          TIME      NMOC       NMOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1500.
.16816
21.30511
.00789
.90871
.16166
.00717
.10792
TIME N02 NO 0 03
INTERVAL HN03 HN02 PNA H202
PAR X02N ROR OLE

1.
2.


NET



THE




U
j
3


MGLY XYL ISOP NR
500E+03 7.173E-03 7.206E-04 2.209E-09 1.617E-01
201E+00 2.462E-02 3.791E-05 5.962E-05 3.558E-04
1.079E-01 1.533E-05 1.858E-10 1.018E-04
1.187E-04 1.478E-04 O.OOOE+00 2.935E-02
RATES -7.582E-05 -1.154E-05 -6.874E-10 4.117E-04
4.890E-05 -4.794E-07 6.464E-08 9.368E-06
-2.004E-04 2.191E-07 2.712E-12 -1.469E-06
-1.402E-06 -2.255E-06 O.OOOE+00 -7.793E-06
REACTION RATES ARE
3.94E-03 8.95E-03 3.35E-03 2.18E-07 3
4.39E-05 9.78E-06 1.92E-05 2.28E-05 3
1.65E-12 3.88E-06 4.11E-06 2.13E-07 2
2.29E-07 5.72E-06 4.65E-06 2.05E-07 5
8.49E-09 7.61E-09 6.97E-05 2.33E-08 1
1.33E-05 7.45E-05 3.97E-05 1.77E-05 2
8.87E-08 3.05E-06 1.77E-06 2.00E-06 0
8.79E-07 2.94E-02
N03
CO
ETH

1.226E
6.130E
1.456E

2.955E
-9.503E
-9.962E


.52E-08
.85E-05
.16E-14
.20E-07
.43E-06
.93E-08
.OOE+00



-06
-01
-03

-09
-05
-06


3
5
6
1
5
1
0

010
FORM
TOL

6.726E


-10



7.453E-03
1.269E

-2.547E
-1.558E
-6.625E


.75E-09
.55E-09
.66E-05
.13E-04
.18E-05
.36E-09
.OOE+00

-03

-11
-05
-06

















6
1
2
6
2
2
0

H20
AL02
CRES

2.000E+04
5.130E-03
1.092E-04

-4.863E-05
-1.654E-05
-8.658E-07


.28E-05
.61E-05
.91E-06
.42E-05
.58E-04
.39E-06
.OOE+00

OH
C203
T02

5.740E-07
3.982E-06
1.771E-08

1.281E-09
5.250E-08
-8.566E-11


4.71E-03
1.20E-07
3.35E-04
1.40E-05
2.36E-04
3.33E-07
O.OOE+00



3
2
3

4
2
-2


3
1
5
2
5
1
1

H02
X02
OPEN

.835E-05
.173E-05
.556E-05

.397E-07
.831E-07
.905E-07


.23E-04
.60E-05
.34E-04
.27E-05
.87E-08
.42E-09
.88E-04

N205
PAN
CRO

3.146E-06
4.897E-03
4.099E-08

-2.632E-08
1.770E-05
1.951E-10


2.79E-04
7.76E-11
5.34E-04
4.25E-09
1.47E-06
3.63E-09
1.10E-05

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.494E-01    2.912E-02    2.000E-03    1.862E+01     1.085E-01     5.766E-04    1.877E-03    3.051E-03    2.783E-04
        1.577E-02    1.682E-02
THE CURRENT MIXING HEIGHT IS    1700.00
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               29.20

-------
          TIME      NHOC       NMOC/        NOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)   (INSTANT)   (INSTANT)
         1600.
.15517
36.42352
.00426
.92945
.18534
.00396
.10035
TIME N02 NO 0 03 N03 01D H20
INTERVAL HN03 HN02 PNA H202 CO FORM AL02
PAR X02N ROR OLE ETH TOL CRES
MGLY XYL ISOP NR
1.600E+03 3.960E-03 3.005E-04 1.787E-09 1.853E-01 1.304E-06 5.540E-10 2.000E+04
1.370E+01 2.749E-02 1.525E-05 5.084E-05 1.362E-03 6.121E-01 6.800E-03 4.472E-03
1.003E-01 2.894E-05 1.460E-10 4.761E-05 1.006E-03 9.767E-04 6.954E-05
6.022E-05 7.065E-05 O.OOOE+00 2.956E-02
NET RATES -2.988E-05 -3.640E-06 -2.414E-08 3.067E-04 1.737E-09 1.644E-09 -4.727E-05
3.142E-05 -2.339E-07 -2.732E-07 2.233E-05 -1.349E-05 -7.410E-06 -8.0B6E-06
-1.033E-04 1.599E-07 1.500E-10 -2.874E-07 -5.387E-06 -3.651E-06 -5.103E-07
-6.159E-07 -5.343E-07 O.OOOE+00 4.059E-06
THE REACTION RATES ARE
2.01E-03 7.24E-03 1.60E-03 9.73E-08 1.57E-08 1.27E-09 3.98E-05
3.61E-05 9.47E-06 3.40E-05 2.24E-05 1.71E-05 3.26E-09 9.43E-06
3.81E-13 1.37E-06 1.53E-06 7.23E-08 3.49E-15 3.10E-05 2.75E-06
1.65E-07 1.36E-05 1.11E-05 6.97E-07 1.68E-06 9.56E-05 4.95E-05
8.25E-09 5.37E-09 5.13E-05 2.16E-08 9.79E-07 4.30E-05 2.83E-04
1.12E-05 5.85E-05 3.12E-05 1.39E-05 1.27E-08 5.13E-10 9.43E-07
5.68E-06 5.83E-07 4.26E-06 3.92E-08 2.72E-06 2.06E-06 2.95E-06
6.33E-08 1.23E-06 7.59E-07 8.55E-07 O.OOE+00 O.OOE+00 O.OOE+00
2.97E-06 2.96E-02
OH
C203
T02

4.850E-07
7.925E-06
1.086E-08

3.188E-08
6.225E-09
-7.532E-11


4.98E-03
7.02E-08
2.15E-04
1.08E-05
2.77E-04
1.78E-07
3.77E-06
O.OOE+00

H02
X02
OPEN

5.919E-05
3.994E-05
2.214E-05

1.031E-07
1.907E-07
-1.780E-07


2.66E-04
9.38E-06
4.55E-04
1.84E-05
2.32E-07
7.05E-10
2.95E-07
1.44E-04

N205
PAN
CRO

1.848E-06
5.751E-03
4.761E-08

-1.404E-08
5.791E-06
-3.106E-10


2.30E-04
1.35E-11
4.55E-04
3.14E-09
4.50E-06
2.03E-09
4.72E-07
8.70E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.071E-01    2.688E-02    1.437E-03    1.719E-t-01    1.002E-01    5.118E-04    1.585E-03    2.708E-03    2.188E-04
        1.331E-02    1.420E-02
THE CURRENT MIXING HEIGHT IS    1701.34
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               40.48

-------
          TIME      NMOC       NMOC/        MOX         N02         03          N02         PAR
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1700.
.14790
45.61844
.00324
.94186
.19954
.00305
.09550
TIME
INTERVAL
1.
1.


NET



THE









700E+03 3
370E+01 2
9
3
RATES -2
1
-5
-1
N02
HN03
PAR
MGLY
.054E-03
.884E-02
.550E-02
.833E-05
.944E-06
.678E-05
.645E-05
.784E-07

1
7
3
5
-3
-6
-8
6
NO 0 03
HN02 PNA H202
X02N ROR OLE
XYL ISOP NR
.885E-04 1.516E-09 1.995E-01
.317E-06 3.720E-05 2.671E-03
.139E-05 9.619E-11 4.313E-05
.754E-05 O.OOOE+00 2.980E-02
.845E-07 2.776E-07 1.794E-04
.501E-08 -1.469E-07 1.885E-05
.100E-08 1.298E-10 1.486E-07
.991E-08 O.OOOE+00 4.446E-06
N03
CO
ETH
1.423E-06
6.114E-01
7.738E-04

3.246E-08
-9.055E-06
-2.544E-06

010
FORM
TOL
3.457E-10
6.556E-03
8.156E-04

-2.041E-09
-1.336E-06
-1.797E-06










H20
ALD2
CRES
2.000E+04
4.120E-03
4.435E-05

-3.258E-05
-3.838E-06
-3.612E-07

OH
C203
T02
3.358E-07
9.795E-06
6.291E-09

-1.033E-08
-2.732E-07
-2.298E-11

H02
X02
OPEN
5.616E-05
4.344E-05
1.396E-05

-1.632E-07
-1.184E-07
-1.034E-07

N205
PAN
CRO
1.553E-06
5.704E-03
3.956E-08

-2.269E-09
-5.181E-06
-1.844E-09

REACTION RATES ARE
1.34E-03
2.25E-05
1.84E-13
8.36E-08
8.68E-09
7.75E-06
3.03E-06
4.30E-08
3.51E-06
6.14E
7.06E
5.93E
1.23E
4.20E
3.86E
4.83E
6.95E
2.98E
-03
-06
-07
-05
-09
-05
-07
-07
-02
1.08E-03 6.37E-08 1.
3.47E-05 2.12E-05 1.
6.34E-07 2.40E-08 8.
9.98E-06 1.11E-06 2.
3.27E-05 2.17E-08 6.
2.05E-05 9.18E-06 6.
2.46E-06 1.42E-08 1.
3.35E-07 4.08E-07 0.

03E-08
17E-05
03E-16
28E-06
06E-07
46E-09
57E-06
OOE+00

6.74E-10
2.74E-09
1.66E-05
6.61E-05
3.34E-05
3.94E-10
9.08E-07
O.OOE+00

3
7
2
3
2
5
2
0

.30E-05
.94E-06
.OOE-06
.30E-05
.70E-04
.91E-07
.05E-06
.OOE+00

4.64E-03
5.90E-08
1.28E-04
7.79E-06
2.75E-04
1.74E-07
2.42E-06
O.OOE+00

1.66E-04
7.88E-06
3.33E-04
1.44E-05
3.55E-07
6.96E-10
1.39E-07
9.83E-05

1.44E-04
5.31E-12
3.33E-04
2.57E-09
5.28E-06
1.32E-09
2.06E-07
5.92E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        4.388E-01    2.326E-02    8.329E-04    1.488E+01     8.667E-02    4.140E-04    1.189E-03    2.191E-03    1.470E-04
        9.986E-03    1.065E-02
THE CURRENT MIXING HEIGHT IS    1701.34
THE CURRENT TEMPERATURE IS
              303.00
THE CURRENT ZENITH ANGLE IS
               52.16

-------
           TIME      NMOC       NMOC/        NOX         N02          03          N02         PAR
          (LOT )    TOTAL        NOX        TOTAL      FRACTION    (INSTANT)    (INSTANT)    (INSTANT)
          1800.
.14529
41.37748
.00351
.95428
.20800
.00335
.09338
TIME
INTERVAL
1.800E+03
1.092E+01
NET RATES
N02
HN03
PAR
MGLY
3.351E-03
2.968E-02
9.338E-02
3.463E-05
5.787E-06
1.124E-05
-2.403E-05
1.184E-08
NO
HN02
X02N
XYL
1.605E-04
4.861E-06
2.193E-05
7.155E-05
-4.786E-07
-3.483E-08
-1.707E-07
1.531E-07
0
PNA
ROR
ISOP
1.210E-09
2.910E-05
5.522E-11
O.OOOE+00
-1.335E-06
-7.712E-08
-7.656E-11
O.OOOE+00
03
H202
OLE
NR
2.080E-01
3.489E-03
5.802E-05
3.010E-02
1.086E-04
8.571E-06
7.725E-08
3.839E-06
N03
CO
ETH
2.027E-06
6.110E-01
6.753E-04
5.779E-08
-3.761E-06
-1.156E-06
010
FORM
TOL
1.365E-10
6.577E-03
7.473E-04
6.372E-08
2.001E-06
-7.499E-07
H20
ALD2
CRES
2.000E+04
3.982E-03
2.337E-05
-1.407E-05
-1.393E-06
-3.554E-07
OH
C203
T02
1.971E-07
8.155E-06
3.547E-09
5.472E-08
-1.042E-07
8.829E-11
H02
X02
OPEN
4.005E-05
3.185E-05
8.899E-06
-4.458E-07
-2.279E-07
-6.883E-08
N205
PAN
CRO
2.422E-06
5.279E-03
2.470E-08
2.281E-08
-8.008E-06
-3.482E-09
 THE REACTION RATES ARE
co
1.12E-03
8.90E-06
1.72E-13
3.84E-08
1.24E-08
4.55E-06
1.55E-06
2.85E-08
1.89E-06
4.90E-03
4.32E-06
2.97E-07
6.24E-06
3.24E-09
2.21E-05
4.39E-07
5.07E-07
3.01E-02
9.60E-04
2.58E-05
3.22E-07
5.07E-06
1.86E-05
1.18E-05
1.32E-06
1.77E-07
5.57E-08
2.30E-05
9.36E-09
9.87E-07
2.99E-08
5.27E-06
6.83E-09
2.22E-07
9.01E-09
1.42E-05
3.54E-16
1.75E-06
2.93E-07
4.07E-09
8.87E-07
O.OOE+00
4.58E-10
4.29E-09
1.07E-05
3.88E-05
2.36E-05
4.23E-10
2.81E-07
O.OOE+00
3.78E-05
1.24E-05
1.21E-06
1.94E-05
2.46E-04
4.67E-07
1.54E-06
O.OOE+00
3.70E-03
9.20E-08
7.78E-05
4.71E-06
2.54E-04
2.44E-07
1.66E-06
O.OOE+00
6.57E-05
1.23E-05
2.61E-04
9.84E-06
2.46E-07
1.33E-09
5.35E-08
6.14E-05
5.67E-05
3.85E-12
2.61E-04
2.05E-09
3.13E-06
9.22E-10
7.72E-08
3.52E-06
 THE PHOTOLYTIC RATE CONSTANTS ARE
         3.355E-01     1.778E-02
         6.017E-03     6.418E-03
               3.158E-04
                  1.137E+01
                 6.625E-02
                  2.828E-04
                   7.163E-04
                    1.496E-03
                     7.366E-05
 THE CURRENT MIXING HEIGHT IS    1701.34
 THE  CURRENT TEMPERATURE  IS
              303.00
 THE  CURRENT  ZENITH ANGLE  IS
               63.80

-------
                               MAXIMUM  03     NOT  REACHED,  THE  LAST  ONE  HOUR  AVERAGE  WAS  .20412 PPM.



                               MAXIMUM  ONE  HOUR AVE  N02    =   .04243 CENTERED AT  904.  LDT



                               MAXIMUM  ONE  HOUR AVE  PAR    =   .42444 CENTERED AT  830.  LDT
CO
co

-------
co
C
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M
             .300+-
             .270
             .240
             ,210
             .180
             ,150
             ,120
             .090
             .060
                                                                                                        000
                                                                                                               0 00
                                                                                                            0
        0 0
                                                                                                 0 0
                                                                                        000
             .030+
                              00
                                 00
             .000+-
                 10 0
                    00
                       0  0
               800.
                 900.     1000.     1100.     1200.     1300.      1400.
                                                       TIME  (LOT)
1500.
1600.
1700.
1800.
                                             EXAMPLE  1  -  SINGLE  CALCULATION
                                            03    CONCENTRATION  AS  A  FUNCTION  OF  TIME

-------
.050*	+	+ -
.045
 040      0
.035 +
.030 +
     0
            0 00
          0      00
.025 +
.020
.015 +
.010 +
.005 +
.000 +	+	+	+	+	+	+ —
   800.       900.      1000.      1100.      1200.      1300.      HOO.
                                                   TIME  (LOT)
                                                                         00
                                                                           00
00
                                                                                 000
                                                                                        0   000   0  00  0
                                                                        1500.
1600.
             1700.
1800.
                                EXAMPLE  1  - SINGLE  CALCULATION
                               N02  CONCENTRATION AS A  FUNCTION OF  TIME

-------
c
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M
    .500+-
    .450+
    .400+
    ,350+
.300 +
.250 +
.200+
    .150+
     100 +
    .050+
                                          0  0
                                                   0  0
                                                          000
                                                                    0  0
                                                                          0   0000
                                                                               00 0000  000
                                                                                                      0 00 0
.000 +	+	+	+	+	+	+	+	+	+ —
   800.       900.      1000.      1100.      1200.      1300.      1400.      1500.      1600.      1700.
                                                   TIME  (LOT)
                                                                                                          1800.
                                    EXAMPLE 1  - SINGLE CALCULATION
                                   PAR  CONCENTRATION AS A FUNCTION OF TIME

-------
                              EXHIBIT 3

 1)          1234567
 2) 123456789012345678901234567890123456789012345678901234567890123456789012
 3)
 4) MECH      82.        11.       10.
 5) 1.        8.         9.        14.       23.        34.        38.
 6) 39.       45.        69.       74.
 7) ETH       OLE        ALD2      FORM      TOL        XYL        PAR
 8) ISOP      MEOH      NR
 9) 2.        2.         2.        1.        7.        8.         1.
10) 4.        1.         1.
11) N02               1     NO          0                  1.
12) 0                 2     03                              4.323E+6  -1175.
13) 03    NO          3     N02                            26.64       1370.
14) 0     N02         4     NO                             13750.
15) 0     N02         5     N03                            2309.       -687.
16) 0     NO          6     N02                            2438.       -602.
17) N02   03          7     N03                            0.04731     2450.
18) 03                80                              0.053
19) 03                9     010                            1.0
20) 01D              10     0                               4.246E+5   -390.
21) 01D   H20        112.00 OH                             3.26
22) 03    OH         12     H02                            100.         940.
23) 03    H02        13     OH                             3.0          580.
24) N03              140.89 N02    0.89 0      0.11 NO     33.9
25) N03   NO         15 2.  N02    '                        44160.      -250.
26) N03   N02        16     NO          N02                0.5901      1230.
27) N03   N02        17     N205                           1853.       -256.
28) N205  H20        18 2.  HN03                              1.9E-6
29) N205             19     N03         N02                2.776      10897.
30) NO    NO         20 2.  N02                             1.539E-4   -530.
31) NO    N02   H20  21 2.  HN02                             1.6E-11
32) NO    OH         22     HN02                           9799.       -806.
33) HN02             23     NO          OH                 0.1975
34) OH    HN02       24     N02                            9770.
35) HN02  HN02       25     NO          N02                   1.5E-5
36) N02   OH         26     HN03                           16820.      -713.
37) OH    HN03       27     N03                            217.9      -1000.
38) H02   NO         28     OH          N02                12270.      -240.
39) H02   N02        29     PNA                            2025.       -749.
40) PNA              30     H02         N02                5.115      10121.
41) OH    PNA        31     N02                            6833.       -380.
42) H02   H02        32     H202                           4144.      -1150.
43) H02   H02   H20  33     H202                           0.2181     -5800.
44) H202             34 2.  OH                             0.189
45) OH    H202       35     H02                            2520.        187.
46) OH    CO         36     H02                            322.
47) FORM  OH         37     H02         CO                 15000.
48) FORM             38 2.  H02         CO                 1.00
49) FORM             39     CO                             1.00
50) FORM  0          40     OH          H02         CO     237.       1550.

                                137

-------
EXHIBIT 3.   Continued.
( 51)
( 52)
( 53)
( 54)
( 55)
( 56)
( 57)
( 58)
( 59)
( 60)
( 61)
( 62)
( 63)
( 64)
( 65)
( 66)
( 67)
( 68)
( 69)
( 70)
( 71)
( 72)
( 73)
( 74)
( 75)
( 76)
( 77)
( 78)
( 79)
( 80)
( 81)
( 82)
( 83)
( 84)
( 85)
( 86)
( 87)
( 88)
( 89)
( 90)
( 91)
( 92)
( 93)
( 94)
( 95)
( 96)
( 97)
( 98)
( 99)
( 100)
FORM
ALD2
ALD2
ALD2
ALD2

C203

C203
PAN
C203
C203
0.79
OH
PAR
0.11
ROR
-2.1
ROR
ROR
0
0.30
OH

03
0.10
N03
1.0
0
0.7
OH

03
TOL
0.56
T02
T02
OH
0.30
CRES
CRO
OPEN
OPEN

OPEN
0.03
OH
0.8
OH
MGLY
N03
0
OH
N03
X02
NO
X02
N02

C203
H02
OH

OH
ALD2

PAR

N02
OLE
CO
OLE
X02
OLE
OH
OLE
ALD2
ETH
X02
ETH
H02
ETH
OH
T02
NO

CRES
OPEN
N03
N02

OH
C203
03
X02
XYL
MGLY
MGLY

41
42
43
44
45

46

47
48
492.
500.79

51
520.87
-0.11 PAR
530.96
0.04 X02N
54
55
560.63
0.20 FORM
57
H02
580.5
0.330 CO
590.91
1.0 N02
60
0.3 OH
61

62
630.44

640.90
65
660.40

67
68
69
70
FORM
710.03
0.69 CO
720.70
1.1 PAR
73
74
HN03
C203
C203
C203
FORM*

FORM*

PAN
C203
FORM
FORM*

FORM
X02 *
0.76
X02 *
0.02
H02

ALD2*
0.02
FORM*

ALD2*
0.44
X02 *
-1.0
FORM*

X02 *

FORM
H02 *

N02
CRES
CRO *

CRO

C203
X02 *

ALD2*
0.08
H02 *
0.30
X02
C203
2.0





2.0
0.79


0.130
ROR
1.1
ROR


0.38
X02N


0.740
H02
1.0
PAR
1.7

1.56

0.42
0.08

0.90

0.60




2.

0.62
OH
0.50
T02


H02
OH
HN03
H02

N02


N02
X02
X02

X02
X02N

ALD2



H02
0.22
ALD2

FORM
-1.0
FORM

H02

FORM

CO
X02

H02
H02
X02

HN03

H02
CO

C203
0.76
X02

C203
H02






2.0
0.79


0.11

0.94



0.28
PAR
-1.0

0.220
PAR
0.09



0.22

0.12
0.36

0.90

0.60




2.

0.70
H02
0.20



CO
CO

H02



H02
H02

H02
H02

H02



X02
0.2
PAR

X02

X02N

CO

ALD2

H02
CRES

OPEN

H02



CO
H02.

FORM
0.20
CRES


CO
0.93
636.
24000.
3.7
1.0

18315.

12230.
0.0222
3700.
9600.

21.
1203.0

137100.

95445.
22000.
5920.
OH
42000.

0.0180

11.35

1080.

11920.

0.002702
9150.

12000.
250.
61000.

32500.
20000.
8.40
44000.

0.015
MGLY
36200.

26000.
8.96
986.
-250.

-250.

-5500.
14000.



1710.


8000.



324.

-504.

2105.



792.

-411.

2633.
-322.










500.

-116.



      138

-------
      EXHIBIT 3.  Continued.
101) 0     ISOP
102) 0.5   X02
103) OH    ISOP
104) 0.13  X02N
105) 03    ISOP
106) 0.20  MGLY
107) N03   ISOP
108) X02   NO
109) X02N  NO
110) X02   X02
111) MEOH  OH
112) NR
113) ZENITH
114) 9.
115) 0.00124
116) 34.
117) 0.00463
118) 38.
119) 0.00234
120) 39.
121) 0.00463
122) 45.
123) 0.000257
124) 69.
125) 0.00234
126) 74.
127) 0.00234
128) TITL
129) EXAMPLE 2
130) PLAC
131) TEST CITY
132) DILU
133) TEMP
134) 303.
135) MOLE
136) VOC
137) 0.0001362
138) NOX
139) 0.0000415
140) TRANS
141) 0.05
142) .497
143) REAC
144) .0333
145) 0.
146) DEPO
147) NO
148) .1
149) N02
150) 2.5
0.5
0.1
        CO
       76
        ETH
       77
        PAR
       78
       79
       80
       81
       83
       82
  7.
 0.00461
 0.00054
 0.00575
 0.00401
 0.00370
 0.00174
 0.00575
 0.00401
0.000589
0.000158
 0.00370
 0.00174
 0.00370
 0.00174
       750.60  H02  *
              0.450
              X02  *
              0.4
              FORM*
              0.060
              X02N
              N02
              FORM
              NR

           0.00448
           0.00022
           0.00573
           0.00347
           0.00366
           0.00128
           0.00573
           0.00347
          0.000578
          0.000091
           0.00366
           0.00128
           0.00366
           0.00128
250.
11.
304.
-11.
0.0005887
0.0001093
0.0001763
0.0000347
.000
.034
0.
10.
.0315
.1
10.
.1
.1
2.5
2.5
          0.8
          ETH

          MGLY
          0.4
          CO
      ALD2   0.55   OLE
      0.9    PAR
      FORM   0.67   H02
       0.2   C203   0.2
      ALD2   0.55   ETH
      0.44   H02    0.1
                        H02
 27000.

 142000.
ALD2
 0.018
OH
 470.
 12000.
 1000.
 2000.
 1600.
    1.
                             0.00340
                               0.00287

                               0.00535

                               0.00314
                             0.00554   0.00535
 0.00413   0.00359
 0.00013
 0.00567   0.00554
 0.00525
 0.00356
 0.00177
 0.00567
 0.00525
0.000550  0.000502  0.000435
0.000094
 0.00356   0.00340   0.00314
 0.00177
 0.00356   0.00340   0.00314
 0.00177
- CB4 WITH METHANOL
38.629    90.206
                    REACTION ADDED
                    5.0       1986.
                                      6.0
                                                      -1300,
       0.00208

       0.00508

       0.00280

       0.00508

       0.000355

       0.00280

       0.00280



       21.
1700.
293.
306.
2.
0.00048
0.0001075
0.0001343
0.0000308
.080
.020
.01
.25
.0468
.0756
3.
.1
.1
2.5
2.5
                  295.      297.      299.      301.
                  306.      305.      304.      302.
                  250.                .6        0.05
                  0.0004712 0.0003256 0.0002018 0.00014
                  0.0001312 0.00007
                  0.0001228 0.0000893 0.00006   0.0000413
                  0.0000386 0.0000195
                  0.        -10.      0.        0.009
                  .037      .070      .042      .026
                  .273
                   .0189
                    .1
                    .1
                    2.5
                    2.5
                              .0801
                             .1
                             2.5
                    .1053


                    .1

                    2.5
       .5076


       .1

       2.5
               139

-------
                           EXHIBIT 3.   Concluded.
(  151)  03        1.886     1.886     1.886     1.886     1.886     1.886
(  152)  1.886     1.886     1.886     1.886
(  153)  INIT      2.
(  154)  H20       CO
(  155)  15000.     .9
(  156)  ALOFT     2.
(  157)  PAN       CO
(  158)  .0005     .2
(  159)  SPEC      3.
(  160)  03        N02       MEOH
(  161)  CALC      1.         .1        1.
(  162)      BLANK
(  163)
(  164)           1234567
(  165)  123456789012345678901234567890123456789012345678901234567890123456789012
                                  140

-------
*   OZONE ISOPLETH PLOTTING PACKAGE    *

*      WITH OPTIONAL MECHANISMS        *
*                                     *

*              0 2 I P M              *
*                                     *

*             VERSION 4.00            *
*                                     *

*            DECEMBER, 1987           *
*                                     *
                 EXHIBIT 4

-------
THE INPUTS FOR THIS RUN ARE
MECH
1.
39.
ETH
ISOP
2.
4.
N02
0
03
0
0
0
N02
03
03
DID
010
03
03
N03
N03
N03
N03
N205
N205
NO
NO
NO
HN02
OH
HN02
N02
OH
H02
H02
PNA
OH
H02
H02
H202
OH
OH
FORM
FORM
FORM
FORM
FORM
ALD2
82.
8.
45.
OLE
MEOH
2.
1.


NO
N02
N02
NO
03



H20
OH
H02

NO
N02
N02
H20

NO
N02 H20
OH

HN02
HN02
OH
HN03
NO
N02

PNA
H02
H02 H20

H202
CO
OH


0
N03
0







1
2
3
4
5
6
7
8
9
10
112
12
13
140
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
11.
9.
69.
ALD2
NR
2.
1.










.00


.89
2.


2.

2.
2.












2.



2.











NO
03
N02
NO
N03
N02
N03
0
01D
0
OH
H02
OH
N02
N02
NO
N205
HN03
N03
N02
HN02
HN02
NO
N02
NO
HN03
N03
OH
PNA
H02
N02
H202
H202
OH
H02
H02
H02
H02
CO
OH
HN03
C203
                                       10.
                                       14.
                                       74.
                                       FORM

                                       1.
23.

TOL

7.
                                        O.B9 0

                                             N02


                                             N02



                                             OH

                                             N02


                                             N02

                                             N02
   0.11 NO
                                             CO
                                             CO

                                             H02
                                             H02
                                             OH
        CO
        CO
34.
XYL
8.










































38.
PAR
1.
1.
4.323E+6
26.64
13750.
2309.
2438.
0.04731
0.053
1.0
4.246E+5
3.26
100.
3.0
33.9
44160.
0.5901
1853.
1.9E-6
2.776
1.539E-4
1.6E-11
9799.
0.1975
9770.
1.5E-5
16820.
217.9
12270.
2025.
5.115
6833.
4144.
0.2181
0.189
2520.
322.
15000.
1.00
1.00
237.
0.93
636.




-1175
1370

-687
-602
2450


-390

940
580

-250
1230
-256

10897
-530

-806



-713
-1000
-240
-749
10121
-380
-1150
-5800

187




1550

986

-------
THE INPUTS FOR  THIS  RUN ARE
-F*
GJ
ALD2
AL02
ALD2

C203

C203
PAN
C203
C203
0.79
OH
PAR
0.11
ROR
-2.1
ROR
ROR
0
0.30
OH

03
0.10
N03
1.0
0
0.7
OH

03
TOL
0.56
T02
T02
OH
0.30
CRES
CRO
OPEN
OPEN

OPEN
0.03
OH
0.8
OH
MGLY
0
0.5
OH
N03
X02
NO
X02
N02

C203
H02
OH

OH
AL02

PAR

N02
OLE
CO
OLE
X02
OLE
OH
OLE
AL02
ETH
X02
ETH
H02
ETH
OH
T02
NO

CRES
OPEN
N03
N02

OH
C203
03
X02
XYL
MGLY
MGLY

ISOP
X02
43
44
45

46

47
48
492.
500.79

51
520.87
-0.11 PAR
530.96
0.04 X02N
54
55
560.63
0.20 FORM
57
H02
580.5
0.330 CO
590.91
1.0 N02
60
0.3 OH
61

62
630.44

640.90
65
660.40

67
68
69
70
FORM
710.03
0.69 CO
720.70
1.1 PAR
73
74
750.60
0.5 CO
C203
C203
FORM*

FORM*

PAN
C203
FORM
FORM*

FORM
X02 *
0.76
X02 *
0.02
H02

ALD2*
0.02
FORM*

ALD2*
0.44
X02 *
-1.0
FORM*

X02 *

FORM
H02 *

N02
CRES
CRO *

CRO

C203
X02 *

AL02*
0.08
H02 *
0.30
X02
C203
H02 *
0.450
2.0





2.0
0.79


0.130
ROR
1.1
ROR


0.38
X02N


0.740
H02
1.0
PAR
1.7

1.56

0.42
0.08

0.90

0.60




2.

0.62
OH
0.50
T02


0.8
ETH
HN03
H02

N02


N02
X02
X02

X02
X02N

ALD2



H02
0.22
ALD2

FORM
-1.0
FORM

H02

FORM

CO
X02

H02
H02
X02

HN03

H02
CO

C203
0.76
X02

C203
H02
AL02
0.9






2.0
0.79


0.11

0.94



0.28
PAR
-1.0

0.220
PAR
0.09



0.22

0.12
0.36

0.90

0.60




2.

0.70
H02
0.20



0.55
PAR
CO

H02



H02
H02

H02
H02

H02



X02
0.2
PAR

X02

X02N

CO

AL02

H02
CRES

OPEN

H02



CO
H02

FORM
0.20
CRES


CO
OLE

24000.
3.7
1.0

18315.

12230.
0.0222
3700.
9600.

21.
1203.0

137100.

95445.
22000.
5920.
OH
42000.

0.0180

11.35

1080.

11920.

0.002702
9150.

12000.
250.
61000.

32500.
20000.
8.40
44000.

0.015
MGLY
36200.

26000.
8.96
27000.

-250

-250

-5500
14000



1710


8000



324

-504

2105



792

-411

2633
-322










500

-116






-------
THE INPUTS FOR THIS RUN ARE
OH ISOP
0.13 X02N
03 ISOP
0.20 MGLV
N03 ISOP
X02 NO
X02N NO
X02 X02
HEOH OH
NR
ZENITH
9.
0.00124
34.
0.00463
38.
0.00234
39.
0.00463
45.
0.000257
69.
0.00234
74.
0.00234
T1TL
EXAMPLE 2
PLAC
TEST CITY
DILU
TEMP
303.
MOLE
voc
0.0001362
NOX
0.0000415
TRANS
0.05
.497
REAC
.0333
0.
DEPO
NO
.1
N02
2.5
03
1.886
76 X02 *
ETH 0.4
77 FORM*
0.1 PAR 0.060
78
79
80
81
83
82
7.
0.00461
0.00054
0.00575
0.00401
0.00370
0.00174
0.00575
0.00401
0.000589
0.000158
0.00370
0.00174
0.00370
0.00174

- CB4 WITH
38.629

250.
11.
304.
-11.
0.0005887
0.0001093
0.0001763
0.0000347
.000
.034
0.
10.
.0315
.1
10.
.1
.1
2.5
2.5
1.886
1.886
X02N
N02


FORM
NR

0.00448
0.00022
0.00573
0.00347
0.00366
0.00128
0.00573
0.00347
0.000578
0.000091
0.00366
0.00128
0.00366
0.00128

METHANOL
90.206

1700.
293.
306.
2.
0.00048
0.0001075
0.0001343
0.0000308
.080
.020
.01
.25
.0468
.0756
3.
.1
.1
2.5
2.5
1.886
1.886
FORM 0.67 H02 142000.
MGLY 0.2 C203 0.2 AL02
0.4 ALD2 0.55 ETH 0.018
CO 0.44 H02 0,




H02


0.00413
0.00013
0.00567
0.00525
0.00356
0.00177
0.00567
0.00525
0.000550
0.000094
0.00356
0.00177
0.00356
0.00177

REACTION
5.0


295.
306.
250.
0.0004712
0.0001312
0.0001228
0.0000386
0.
.037
.273

.0189


.1
.1
2.5
2.5
1.886
1.886







0.00359

0.00554

0.00340

0.00554

0.000502

0.00340

0.00340


ADDED
1986.


297.
305.

0.0003256
0.00007
0.0000893
0.0000195
-10.
.070


.0801


.1

2.5

1.886

. 1 OH
470.
12000
1000.
2000.
1600.
1.

0.00287

0.00535

0.00314

0.00535

0.000435

0.00314

0.00314



6.0


299.
304.
.6
0.0002018

0.00006

0.
.042


.1053


.1

2.5

1.886



t

-1300



0.00208

0.00508

0.00280

0.00508

0.000355

0.00280

0.00280



21.


301.
302.
0.05
0.00014

0.0000413

0.009
.026


.5076


.1

2.5

1.886


-------
  THE INPUTS FOR THIS RUN ARE
           1NIT      2.
           H20       CO
           15000.     .9
           ALOFT     2.
           PAN       CO
           .0005     .2
           SPEC      3.
           03        N02       MEOH
           CALC      1.         .1
               BLANK
in

-------
THE
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
REACTIONS
N02
0
03 +
0 +
0 +
0 +
N02 +
03
03
01D
010 +
03 +
03 +
N03
N03 +
N03 +
N03 +
N205 +
N205
NO +
NO +
NO +
HN02
OH +
HN02 +



NO
N02
N02
NO
03



H20
OH
H02

NO
N02
N02
H20

NO
N02 +
OH

HN02
HN02

NO
03
N02
NO
N03
N02
N03
0
01D
0
2 OH
H02
OH
0.89 N02
2 N02
NO
N205
2 HN03
N03
2 N02
H20 = 2 HN02
HN02
NO
N02
NO
+ 0.89 0
0.11 NO
       N02
       N02
       OH
       N02
RATE CONSTANT
 l.OOOE+00
 4.323E+06
 2.664E+01
 1.375E+04
 2.309E-t-03
 2.438E-I-03
 4.731E-02
 5.300E-02
 l.OOOE-i-00
 4.246E+05
 3.260E-I-00
 l.OOOE+02
 3.000E+00
 3.390E+01
 4.416E+04
 5.901E-01
 1.853E+03
 1.900E-06
 2.776E+00
 1.539E-04
 1.600E-11
 9.799E+03
 1.975E-01
 9.770E+03
 1.500E-05
ACT. ENERGY(K)
 O.OOOE-t-00
-1.175E+03
 1.370E-»-03
 O.OOOE-t-00
-6.870E-»-02
-6.020E+02
 2.450E+03
 O.OOOE+00
 O.OOOE+00
-3.900E+02
 O.OOOE+00
 9.400E+02
 5.800E-»-02
 O.OOOE+00
-2.500E-»-02
 1.230E+03
-2.560E+02
 O.OOOE+00
 1.090E+04
-5.300E+02
 O.OOOE+00
-8.060E+02
 O.OOOE+00
 O.OOOE+00
 O.OOOE+00

-------
'HE REACTIONS
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
N02 +
OH +
H02 +
H02 +
PNA
OH +
H02 +
H02 +
H202
OH +
OH +
FORM *
FORM
FORM
FORM +
FORM +
ALD2 +
ALD2 +
ALD2 +
ALD2
C203 +
C203 +
PAN
C203 +
C203 +
OH
HN03
NO
N02

PNA
H02
H02 +

H202
CO
OH


0
N03
0
OH
N03

NO
N02

C203
H02
HN03
N03
OH
PNA
H02
N02
H202
H20 = H202
2 OH
H02
H02
H02
2 H02
CO
OH
HN03
C203
C203
C203
FORM
FORM
PAN
C203
2 FORM
0.79 FORM


+ N02

+ N02






+ CO
+ CO

* H02 + CO
+ H02 + CO
+ OH

+ HN03
+ 2 H02 + CO + X02
+ N02 + H02 + X02

+ N02
+ 2 X02 +• 2 H02
* 0.79 X02 + 0.79 H02 -f 0.79 OH
RATE CONSTANT ACT. ENERGY(K)
1.682E+04
2.179E+02
1.227E+04
2.025E+03
5.115E+00
6.833E+03
4.144E+03
2.181E-01
1.890E-01
2.520E+03
3.220E+02
1.500E+04
l.OOOE+00
l.OOOE+00
2.370E+02
9.300E-01
6.360E+02
2.400E+04
3.700E+00
1. OOOE-t-00
1.831E+04
1.223E+04
2.220E-02
3.700E+03
9.600E+03
-7.130E+02
-l.OOOE+03
-2.400E+02
-7.490E+02
1.012E+04
-3.800E+02
-1.150E+03
-5.800E^03
O.OOOE+00
1.870E+02
0. OOOE+OO
O.OOOE+00
0. OOOE-t-00
0. OOOE+OO
1.550E+03
0. OOOE+OO
9.860E+02
-2.500E+02
0. OOOE+OO
0. OOOE+OO
-2.500E+02
-5.500E+03
1.400E+04
0. OOOE+OO
0. OOOE+OO

-------
RATE CONSTANT  ACT. ENERGY(K)
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
OH
PAR +
ROR
ROR
ROR +
0 +
OH +
03 +
N03 +
0 +
OH +
03 +
TOL +
T02 +
T02
OH +
CRES +
CRO +
OPEN
OPEN +

OH


N02
OLE
OLE
OLE
OLE
ETH
ETH
ETH
OH
NO

CRES
N03
N02

OH
FORM
0.87 X02
- 0.11 PAR
0.96 X02
+ 0.04 X02N
H02
8
0.63 ALD2
+ 0.2 FORM
FORM
+ H02
0.5 AL02
+ 0.33 CO
0.91 X02
+ N02
FORM
+ 0.3 OH
X02
FORM
0.44 H02
0.9 N02
CRES
0.4 CRO
CRO
=
C203
X02
+ FORM
+ X02
+ 0.13 X02N
+ 0.76 ROR
+ 1.1 ALD2
+ 0.02 ROR


+ 0.38 H02
+ 0.02 X02N
+ ALD2
+ 0.74 FORM
+ 0.44 H02
+ FORM
PAR
+ 1.7 H02
+1.56 FORM
+ 0.42 CO
+ 0.08 X02
+ 0.9 H02
+ H02
+ 0.6 X02
+ HN03

+ H02
+ 2 CO
+ H02
+ 0.11 H02
+ 0.94 H02


+ 0.28 X02
+ 0.22 PAR
PAR
+ 0.22 X02
PAR
+ 0.09 X02N
+ CO
+ 0.22 AL02
+ 0.12 H02
+ 0.36 CRES
+ 0.9 OPEN

+ 0.6 H02


+ CO
+ 2 H02

+ 0.11 ALD2
- 2.1 PAR


+ 0.3 CO
+ 0.2 OH
+ X02
+ 0.1 OH
+ ALD2
+ 0.7 X02
+ H02

+ 0.56 T02


+ 0.3 OPEN



+ C203
2.100E+01
1.203E+03
1.371E+05
9.545E+04
2.200E+04
5.920E+03
4.200E+04
1.800E-02
1.135E+01
1.080E+03
1.192E+04
2.702E-03
9.150E+03
1.200E+04
2.500E+02
6.100E+04
3.250E+04
2.000E+04
8.400E+00
4.400E+04
1.710E+03
O.OOOE+00
8.000E+03
O.OOOE+00
O.OOOE+00
3.240E+02
-5.040E+02
2.105E+03
O.OOOE+00
7.920E+02
-4.110E+02
2.633E+03
-3.220E+02
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00

-------
THE REACTIONS
RATE CONSTANT  ACT. ENERGY(K)
71
72
73
74
75
76
77
78
79
•- 80
^ 81
83
82
OPEN 4-
OH 4-
OH 4-
MGLY
0 *
OH 4-
03 *
N03 4-
X02 4-
X02N 4-
X02 4-
MEOH 4-
NR
03
XYL
MGLY

ISOP
ISOP
ISOP
ISOP
NO
NO
X02
OH

4-
4-


4-
4-
4-






0.03
0.69
0.7
1.1


0.6
0.5

0.1






ALD2
CO
H02
PAR
X02
C203
H02
CO
X02
ETH
FORM
PAR
X02N
N02


FORM
NR
4-
4-
4-
•f
•f
+
4
4-
4-
4-
4-
4-




4-

0.62
0.08
0.5
0.3


0.8
0.45
0.4
0.4
0.06






C203
OH
X02
T02
C203
H02
ALD2
ETH
FORM
MGLY
AL02
CO




H02

* 0.7
4 0.76
4- 0.2

4-
+ 0.55
+ 0.9
+ 0.67
+ 0.2
4 0.55
+ 0.44






FORM
H02
CRES

CO
OLE
PAR
H02
C203
ETH
H02






+ 0.03
+ 0.2
* 0.8


H- 0.5
+ 0.13
+ 0.2
+ 0.2
-t- 0.1






X02
MGLY
MGLY


X02
X02N
ALD2
MGLY
OH






1.500E-02
3.620E+04
2.600E+04
8.960E+00
2.700E+04
1.420E+05
1.800E-02
4.700E+02
1.200E+04
l.OOOE+03
2.000E*03
1.600E+03
l.OOOE+00
5.000E+02
-1.160E+02
O.OOOE+00
O.OOOE+00
O.OOOE^OO
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
-1.300E+03
O.OOOE+00
O.OOOE+00

-------
                                THE FOLLOWING  PHOTOLYSIS  RATE  CONSTANTS  ARE  USED

REACTION   SPECIES                                           ZENITH ANGLE (OEG)
  NO.                    0        10        20         30         40        50         60        70        78        86




    1         N02    5.89E-01  5.85E-01   5.71E-01   5.47E-01   5.09E-01   4.54E-01   3.74E-01  2.58E-01  1.34E-01  2.42E-02


    8         03     3.12E-02  3.10E-02   3.03E-02   2.90E-02   2.70E-02   2.40E-02   1.98E-02  1.37E-02  7.11E-03  1.28E-03


    9         03     2.72E-03  2.62E-03   2.36E-03   1.96E-03   1.46E-03   9.44E-04   4.64E-04  1.39E-04  2.95E-05  3.15E-06


   14         N03    2.00E+01  1.98E+01   1.94E+01   1.85E+01   1.73E+01   1.54E+01   1.27E+01  8.74E+00  4.55E+00  8.20E-01


   23         HN02   1.16E-01  1.16E-01   1.13E-01   1.08E-01   1.01E-01   8.96E-02   7.39E-02  5.09E-02  2.65E-02  4.78E-03


   34         H202   6.40E-04  6.34E-04   6.12E-04   5.73E-.04   5.15E-04   4.36E-04   3.27E-04  1.95E-04  8.79E-05  2.40E-05


   38         FORM   2.18E-03  2.14E-03   2.03E-03   1.86E-03   1.60E-03   1.27E-03   8.75E-04  4.49E-04  1.72E-04  4.28E-05


   39         FORM   3.39E-03  3.35E-03   3.24E-03   3.03E-03   2.72E-03   2.30E-03   1.73E-03  1.03E-03  4.65E-04  1.27E-04


   45         ALD2   3.47E-04  3.38E-04   3.14E-04   2.75E-04   2.22E-04   1.61E-04   9.61E-05  4.07E-05  1.22E-05  2.27E-06


   69         OPEN   1.83E-02  1.80E-02   1.71E-02   1.56E-02   1.34E-02   1.07E-02   7.35E-03  3.77E-03  1.44E-03  3.60E-04


   74         MGLK   1.95E-02  1.92E-02   1.82E-02   1.67E-02   1.43E-02   1.14E-02   7.84E-03  4.02E-03  1.54E-03  3.84E-04

-------
EXAMPLE 2 -  CB4 WITH METHANOL REACTION ADDED


PHOTOLYTIC RATE CONSTANTS CALCULATED FOR

         TEST CITY
LATITUDE
LONGITUDE
TIME ZONE
DATE
TIME
38.629
90.206
5.0
6 21
800 TO



1986
1800
                                 LOCAL DAYLIGHT TIME
DILUTION DETERMINED FROM THE  FOLLOWING
INVERSION HEIGHTS     INITIAL   250.      FINAL      1700.
TIMING                START     800.      STOP       1500.
MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR)
TIME       800     900    1000    1100    1200     1300    1400    1500

HEIGHT     250.0   503.1    821.2  1119.5  1340.2  1496.2  1610.8  1700.0
TEMPERATURE  (AT THE  BEGINNING OF EACH HOUR)
HOUR         0123456789
            10      11

TEMP       293.0   295.0   297.0   299.0   301.0   303.0   304.0   306.0   306.0   305.0
           304.0   302.0

REACTIVITY

EMISSIONS       ETH   FRACTION  .033   OLE  FRACTION  .032   ALD2 FRACTION  .047

EMISSIONS       FORM FRACTION  .019   TOL  FRACTION  .080   XYL  FRACTION  .105

EMISSIONS       PAR   FRACTION  .508   ISOP FRACTION  .000   MEOH FRACTION  .100

-------
                                       EMISSIONS       NR   FRACTION  ,076




                                       ALOFT           ETH  FRACTION  .034   OLE  FRACTION  .020   ALDZ FRACTION  .037




                                       ALOFT           FORM FRACTION  .070   TOL  FRACTION  .042   XYL  FRACTION  .026



                                       ALOFT           PAR  FRACTION  .497   ISOP FRACTION  .000   MEOH FRACTION  .010




                                       ALOFT           NR   FRACTION  .273




                                       N02/NOX        .250
en
ro

-------
                                       TRANSPORTED  CONCENTRATIONS



                                       SURFACE  LAYER         H20   15000.000       CO             .900


                                       ALOFT                 OZONE      .080       HYDROCARBON    .050    NOX      .009 PPM



                                       ALOFT                 PAN        .001       CO             .200
                                       CONTINUOUS  EMISSIONS  (EXPRESSED  AS  FRACTION  OF  THE  INITIAL PRECURSORS)


                                       SPECIES      HOUR           123456789    10
                                                                11



                                         VOC      FRACTION       .096   .078   .077   .053   .033  .023  .022  .018   .018  .021
                                                               .011



                                         NOX      FRACTION       .345   .263   .240   .175   .117  .081  .081  .068   .060  .076
                                                               .038
.-                                      SURFACE  DEPOSITION  RATES  (CM/SEC)
01
GO
                                       SPECIES      HOUR           123456789    10




                                         NO       RATE           .100   .100   .100   .100  .100  .100  .100  .100  .100  .100




                                         N02      RATE          2.500  2.500  2.500  2.500 2.500 2.500 2.500 2.500 2.500 2.500




                                         03       RATE          1.886  1.886  1.886  1.886 1.886 1.886 1.886 1.886 1.886 1.886

-------
                                             EXAMPLE 2 - CB4 WITH METHANOL REACTION ADDED


INITIAL CONCENTRATIONS

               H20         CO

            1.500E+04   9.000E-01


THE ERROR TOLERANCE IS  3.000E-03


THE TEMPERATURE USED IS  2.930E+02


THE MIXING HEIGHT IS  2.50E+02


THE RATE CONSTANTS USED WERE



    3.248E-01    4.624E+06    2.463E+01    1.375E+04    2.402E+03    2.524E+03    4.112E-02    1.722E-02    2.845E-04    4.342E+05


    3.260E+00    9.476E+01    2.902E+00    1.101E+01    4.480E+04    5.500E-01    1.880E+03    U900E-06    1.487E+00    1.586E-04
in
    1.600E-11    1.026E+04    6.416E-02    9.770E+03    1.500E-05    1.752E+04    2.307E+02    1.244E+04    2.114E+03    2.865E+00
    6.983E+03    4.426E+03    3.040E-01    2.708E-04    2.493E+03    3.220E+02    1.500E+04    6.778E-04    1.433E-03
THE PHOTOLYSIS REACTIONS ARE
                                                  14
                                                               23
34
38
39
45
           69
                        74
THE PHOTOLYTIC RATE CONSTANTS ARE
        3.248E-01    1.722E-02    2.845E-04    1.101E+01     6.416E-02    2.708E-04    6.778E-04    1.433E-03
        5.694E-03    6.074E-03
                                                                                                                         2.169E+02
    9.300E-01    6.011E+02    2.435E+04    3.700E+00    6.830E-05    1.858E + 04    1.676E-t-04    9.958E-03    3.700E+03    9.600E-I-03


    1.904E+01    1.203E+03    8.671E+04    9.545E+04    2.200E+04    5.811E+03    4.323E+04    1.596E-02    1.135E+01    1.032E+03


    1.220E+04    2.324E-03    9.320E+03    1.200E^04    2.500E+02    6.100E+04    3.250E + 04    2.000E-I-04    5.694E-03    4.400E*04


    1.458E-02    3.644E+04    2.600E+04    6.074E-03    2.700E+04    1.420E+05    1.800E-02    4.700E+02    1.200E+04    l.OOOE+03


    2.155E+03    l.OOOE+00    1.600E+03
                                                                                                                6.830E-05

-------
           TIME
          (LOT )


           800.
 NMOC
TOTAL
.99910
 NMOC/
  NOX
9.99100
 NOX
TOTAL
.10000
  N02
FRACTION
 .25000
   03
(INSTANT)


  .00000
   N02
(INSTANT)


  .02500
(INSTANT)


  .10000
TIME
INTERVAL
8.000E+02
l.OOOE-10
NET RATES
N02
HN03
PAR
MGLY
2.500E-02
O.OOOE+00
5.076E-01
O.OOOE+00
-8.446E-03
O.OOOE+00
-5.384E-03
O.OOOE+00
NO
HN02
X02N
XYL
7.500E-02
O.OOOE+00
O.OOOE+00
1.316E-02
7.685E-03
9.000E-10
O.OOOE+00
-1.458E-04
0
PNA
ROR
ISOP
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
8.121E-03
O.OOOE+00
O.OOOE+00
O.OOOE+00
03
H202
OLE
NR
O.OOOE+00
O.OOOE+00
1.575E-02
7.560E-02
1.027E-03
O.OOOE+00
-1.705E-04
-6.741E-04
N03
CO
ETH
MEOH
O.OOOE+00
9.000E-01
1.665E-02
l.OOOE-01
O.OOOE+00
-8.942E-03
-1.761E-04
-1.117E-03
010
FORM
TOL
O.OOOE+00
1.890E-02
1.144E-02
O.OOOE+00
-2.057E-04
-1.247E-04
H20
ALD2
CRES
1.500E+04
2.340E-02
O.OOOE+00
-4.500E-10
-2.526E-04
O.OOOE+00
OH
C203
T02
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
H02
X02
OPEN
O.OOOE+00
O.OOOE+00
O.OOOE+00
2.882E-05
1.598E-06
O.OOOE+00
N205
PAN
CRO
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
6.417E-06
O.OOOE+00
 THE REACTION RATES ARE
in
in
8.12E-03
O.OOE+00
4.50E-10
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
7.56E-02
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
1.60E-06
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
1.28E-05
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
2.71E-05
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
8.92E-07
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
O.OOE+00
 THE PHOTOLYTIC RATE CONSTANTS ARE
         3.248E-01    1.722E-02    2.845E-04    1.101E+01    6.416E-02    2.708E-04    6.778E-04    1.433E-03    6.830E-05
         5.694E-03    6.074E-03
 THE CURRENT MIXING HEIGHT IS
              250.00
 THE CURRENT TEMPERATURE IS
              293.00
 THE CURRENT ZENITH ANGLE IS
               64.75

-------
           TIME      NHOC        NHOC/        NOX         N02         03          N02         MEOH
           (LOT  )    TOTAL         NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
           900.
.56002
8.81899
.06350
.56931
.02260
.03615
.05446
TIME
INTERVAL
9.000E+02
9.637E+00
NET RATES
N02
HN03
PAR
MGLY
3.615E-02
1.124E-03
2.869E-01
3.743E-04
-5.312E-04
2.486E-05
-2.280E-03
2.809E-06
NO
HN02
X02N
XYL
2.735E-02
1.806E-04
1.041E-07
6.642E-03
6.916E-05
-1.451E-06
-5.172E-08
-6.856E-05
0
PNA
ROR
ISOP
3.587E-09
8.531E-06
7.458E-11
O.OOOE+00
-4.453E-04
7.085E-06
1.293E-06
O.OOOE+00
03
H202
OLE
NR
2.260E-02
2.861E-08
7.870E-03
4.802E-02
1.305E-03
1.239E-09
-8.410E-05
-2.870E-04
N03
CO
ETH
MEOH
2.889E-08
5.494E-01
9.204E-03
5.446E-02
-2.610E-06
-3.420E-03
-7.788E-05
-4.690E-04
010
FORM
TOL
3.701E-11
1.221E-02
6.239E-03
-1.438E-07
-6.775E-05
-5.405E-05
H20
ALD2
CRES
1.500E+04
1.374E-02
2.359E-04
-1.839E-06
-9.993E-05
3.094E-06
OH
C203
T02
5.645E-08
3.094E-08
1.023E-08
-5.107E-07
-4.272E-06
2.460E-08
H02
X02
OPEN
4.137E-07
2.362E-07
1.217E-04
-8.730E-06
-9.556E-07
5.359E-07
N205
PAN
CRO
9.866E-07
5.381E-04
7.559E-10
4.583E-07
1.301E-05
-3.263E-11
 THE REACTION RATES ARE
iin
1.56E-02
1.81E-06
2.37E-10
3.36E-09
3.28E-10
1.07E-06
6.34E-06
4.01E-08
1.20E-10
1.66E-02
1.21E-07
1.58E-05
7.58E-10
2.96E-08
1.95E-05
4.83E-07
1.37E-05
4.80E-02
1.52E-02
2.71E-08
1.54E-05
7.81E-10
1.89E-05
6.47E-06
3.28E-06
5.49E-07
4.92E-06
1.78E-06
4.23E-07
9.96E-08
1.16E-11
1.47E-09
7.12E-06
3.36E-06
3.86E-06
3.11E-07
3.54E-05
4.89E-13
4.03E-12
1.93E-06
5.93E-08
2.56E-06
O.OOE+00
2.48E-07
5.74E-10
3.58E-05
9.99E-06
1.57E-05
1.64E-07
8.12E-07
O.OOE+00
3.36E-05
1.96E-06
1.46E-08
1.03E-05
1.87E-05
1.92E-05
2.21E-07
O.OOE+00
5.17E-04
2.81E-08
1.41E-04
1.41E-05
5.36E-06
2.84E-06
5.47E-07
O.OOE+00
1.77E-05
1.47E-06
3.16E-05
2.61E-05
3.54E-12
2.58E-09
1.18E-06
7.75E-05
1.61E-05
1.19E-07
2.44E-05
9.50E-09
1.23E-10
3.41E-08
3.02E-07
2.85E-06
 THE PHOTOLYTIC RATE CONSTANTS ARE
         4.318E-01    2.288E-02
         9.677E-03    1.032E-02
               7.845E-04
                 1.464E+01
                 8.527E-02
                  4.039E-04
                   1.152E-03
                    2.137E-03
                     1.406E-04
 THE CURRENT MIXING HEIGHT  IS
              503.11
 THE CURRENT TEMPERATURE IS
              293.00
 THE CURRENT ZENITH ANGLE  IS
               53.12

-------
          TIME      NHOC       NMOC/        NOX         N02         03          N02         MEOH
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1000.
.37612
8.59213
.04378
.69311
.04279
.03034
.03568
TIME
INTERVAL
1.
1.


NET



THE




1
I



OOOE+03 3
336E+01 2
1
4
RATES -1
3
-9
2
N02
HN03
PAR
MGLY
.034E-02
.750E-03
.951E-01
.402E-04
.010E-04
.101E-05
.644E-04
.067E-07

1
1
2
3
-1
-3
3
-3
NO
HN02
X02N
XYL
.343E-02
.192E-04
.389E-07
.815E-03
.222E-04
.834E-07
.052E-09
.155E-05
0 03
PNA H202
ROR OLE
ISOP NR
3.753E-09 4.279E-02
1.283E-05 1.995E-07
7.567E-11 4.367E-03
O.OOOE+00 3.649E-02
3.713E-07 2.822E-04
5.933E-08 5.451E-09
-2.263E-10 -3.961E-05
O.OOOE+00 -1.197E-04
N03
CO
ETH
MEOH

9.609E-08
4.164E
6.022E
-01
-03

1.
9.
4.
DID
FORM
TOL
249E-10
544E-03
049E-03




H20
AL02
CRES
1.500E+04
9.829E-03
3.727E-04
3.568E-02
-5.252E
-1.362E
-3.468E
-1.961E
-10
-03
-05
-04
-1.
-2.
-2.

906E-09
558E-05
348E-05





-6.170E-06
-3.999E-05
1.614E-06

REACTION RATES ARE
1.52E-02
6.11E-06
9.78E-11
8.18E-09
8.53E-10
1.91E-06
6.70E-06
7.64E-08
5.75E-10
1.64E
3.93E
1.23E
3.77E
2.32E
2.18E
6.76E
1.28E
3.65E
-02
-07
-05
-09
-08
-05
-07
-05
-02
1.51E
1.21E
1.18E
-02 1.57E-06 2.
-07 1.64E-06 5.
-05 1.08E-07 2.
3.14E-09 1.01E-10 4.
2.20E
9.48E
3.45E
1.06E
5.30E
-05 3.49E-09 2.
-06 7.22E-06 5.
-06 2.27E-06 3.
-06 6.14E-06 0.
-06
65E-07
72E-05
13E-13
66E-11
10E-06
05E-08
52E-06
OOE+00

1
1
4
1
1
9
2
0

.24E
.70E
.78E
.24E
.96E
.67E
.11E
-07
-09
-05
-05
-05
-08
-06
.OOE+00


5
5
5
1
3
1
1
0

.97E-05
.42E-06
.63E-08
.33E-05
.14E-05
.71E-05
.16E-06
.OOE+00

                                                                                                   OH
                                                                                                   C203
                                                                                                   T02
                                                                                            H02
                                                                                            X02
                                                                                            OPEN
                                                                                                 9.284E-08   9.474E-07
                                                                                                 7.948E-08   5.321E-07
                                                                                                 1.407E-08   1.198E-04
                                                                                                -2.484E-09   7.230E-09
                                                                                                 1.892E-10   7.968E-09
                                                                                                 6.457E-11  -2.402E-07
                                                                                                1.14E-03
                                                                                                6.19E-08
                                                                                                1.57E-04
                                                                                                1.49E-05
                                                                                                1.97E-05
                                                                                                3.28E-06
                                                                                                2.01E-06
                                                                                                O.OOE+00
                                                                                          5.94E-05
                                                                                          5.33E-06
                                                                                          5.87E-05
                                                                                          2.55E-05
                                                                                          2.34E-11
                                                                                          4.76E-09
                                                                                          1.57E-06
                                                                                          8.58E-05
                                                                                             N205
                                                                                             PAN
                                                                                             CRO
                                                                                                      2.172E-06
                                                                                                      1.040E-03
                                                                                                      3.310E-09
                                                                                                      1.133E-08
                                                                                                      8.147E-06
                                                                                                     -2.478E-11
                                                                                            5.32E-05
                                                                                            2.79E-08
                                                                                            5.86E-05
                                                                                            8.34E-09
                                                                                            7.23E-10
                                                                                            2.42E-08
                                                                                            4.89E-07
                                                                                            3.21E-06
THE PHOTOLYTIC RATE CONSTANTS ARE
        5.025E-01    2.663E-02    1.387E-03    1.704E+01     9.925E-02    5.053E-04    1.556E-03    2.673E-03    2.133E-04
        1.307E-02    1.394E-02
THE CURRENT MIXING HEIGHT IS     821.23


THE CURRENT TEMPERATURE IS       297.00
THE CURRENT ZENITH ANGLE IS
               41.43

-------
            TIME
           (LOT  )
 NMOC
TOTAL
 NMOC/
  NOX
 NOX         N02         03          N02         MEOH
TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
           1100.
.29472
8.76848
.03361
.74528
.05791
.02505
.02771
TIME
INTERVAL
1.100E+03
1.858E+01
NET RATES
N02
HN03
PAR
MGLY
2.505E-02
4.994E-03
1.555E-01
4.344E-04
-6.341E-05
4.510E-05
-4.500E-04
-2.859E-07
NO
HN02
X02N
XYL
8.562E-03
1.094E-04
4.825E-07
2.396E-03
-7.564E-05
-4.833E-08
1.695E-09
-1.842E-05
0
PNA
ROR
ISOP
3.628E-09
1.595E-05
8.687E-11
O.OOOE+00
-7.705E-07
-1.390E-08
7.510E-09
O.OOOE+00
03
H202
OLE
NR
5.791E-02
8.674E-07
2.579E-03
3.170E-02
2.235E-04
1.948E-08
-2.315E-05
-5.220E-05
N03
CO
ETH
MEOH
1.731E-07
3.617E-01
4.509E-03
2.771E-02
-7.018E-08
-5.699E-04
-1.896E-05
-8.858E-05
01D
FORM
TOL
2.406E-10
8.700E-03
3.049E-03
4.347E-09
-5.347E-06
-1.210E-05
H20
AL02
CRES
1.500E+04
8.226E-03
4.328E-04
-1.185E-05
-1.780E-05
3.951E-07
OH
C203
T02
1.485E-07
1.809E-07
1.750E-08
1.735E-07
-1.462E-08
1.173E-10
H02
X02
OPEN
1.819E-06
1.037E-06
1.082E-04
-6.528E-08
-6.072E-08
-1.164E-07
N205
PAN
CRO
2.529E-06
1.531E-03
7.987E-09
-4.760E-09
8.341E-06
1.338E-09
  THE  REACTION  RATES ARE
tn
oo
1.37E-02
1.18E-05
5.15E-11
1.61E-08
1.40E-09
3.18E-06
7.95E-06
9.45E-08
2.12E-09
1.55E-02
8.69E-07
1.23E-05
1.35E-08
1.92E-08
2.78E-05
7.27E-07
1.29E-05
3.17E-02
1.34E-02
3.18E-07
1.18E-05
1.01E-08
2.92E-05
1.30E-05
4.13E-06
1.68E-06
6.58E-06
1.25E-06
3.21E-06
1.59E-07
4.96E-10
5.27E-09
8.29E-06
1.80E-06
7.23E-06
2.08E-07
6.53E-05
1.80E-13
3.25E-10
2.26E-06
4.79E-08
4.37E-06
O.OOE+00
7.52E-08
2.59E-09
6.21E-05
1.73E-05
2.83E-05
5.56E-08
3.92E-06
O.OOE+00
7.05E-05
8.01E-06
1.60E-07
1.94E-05
5.21E-05
1.60E-05
2.43E-06
O.OOE+00
1.68E-03
7.21E-08
1.91E-04
1.62E-05
3.98E-05
2.75E-06
4.00E-06
O.OOE+00
1.13E-04
7.93E-06
9.15E-05
2.63E-05
1.21E-10
5.07E-09
1.69E-06
1.07E-04
1.02E-04
1.12E-08
9.14E-05
7.61E-09
3.16E-09
1.78E-08
7.07E-07
4.13E-06
  THE  PHOTOLYTIC  RATE  CONSTANTS  ARE
          5.467E-01     2.898E-02    1.959E-03     1.853E+01    1.080E-01     5.723E-04     1.858E-03     3.028E-03     2.741E-04
          1.560E-02     1.664E-02
  THE  CURRENT  MIXING  HEIGHT  IS     1119.47
  THE  CURRENT  TEMPERATURE  IS
              299.00
  THE  CURRENT  ZENITH ANGLE  IS
               30.10

-------
          TIME      NMOC       NMOC/        NOX          N02         03          N02         HEOH
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1200.
.25067
9.63161
.02603
.78662
.07281
.02047
.02380
TIME N02 NO 0 03
INTERVAL HN03 HN02 PNA H202
PAR X02N ROR OLE
MGLY XYL ISOP NR
1.
1.


NET



THE



t__i
en




200E+03 2.047E-02 5.553E-03 3.381E-09 7.281E
858E+01 8.179E-03 1.037E-04 1.959E-05 3.242E
1.350E-01 9.928E-07 1.031E-10 1.440E
3.993E-04 1.467E-03 O.OOOE+00 2.948E
RATES -7.909E-05 -4.227E-05 -1.911E-06 2.731E
6.100E-05 -1.521E-07 2.625E-07 6.992E
-2.687E-04 1.323E-08 1.971E-08 -1.565E
-9.169E-07 -1.328E-05 O.OOOE+00 -2.648E
REACTION RATES ARE
1.17E-02 1.41E-02 1.13E-02 9.52E-07
1.79E-05 1.70E-06 7.76E-07 5.40E-06
2.73E-11 1.20E-05 1.17E-05 2.30E-07
3.00E-08 4.85E-08 3.27E-08 1.98E-09
2.25E-09 1.64E-08 3.98E-05 7.61E-09
5.04E-06 3.68E-05 1.85E-05 9.84E-06
9.46E-06 7.62E-07 5.04E-06 1.35E-06
1.12E-07 1.20E-05 2.35E-06 7.27E-06
7.77E-09 2.95E-02 8.64E-06
-02
-06
-03
-02
-04
-08
-05
-05

1
6
1
1
2
4
5
0

2
3
3
2
-3
-2
-1
-4

.56E
.79E
.61E
.86E
.31E
.64E
.07E
N03
CO
ETH
MEOH
.791E
.385E
.549E
.380E
.456E
.525E
.426E
.908E

-07
-05
-13
-09
-06
-08
-06
.OOE+00



-07
-01
-03
-02
-08
-04
-05
-05

4
3
7
2
4
2
5
0

01D
FORM
TOL
3.662E-10
8.687E-03
2.457E-03

-8.880E-09
3.426E-06
-8.502E-06


.49E-08
.51E-09
.62E-05
.47E-05
.06E-05
.91E-08
.70E-06
.OOE+00











7
1
3
2
8
1
3
0

H20
AL02
CRES
1.500E+04
7.369E-03
4.120E-04

-1.801E-05
-1.287E-05
-1.095E-06


.65E-05
.05E-05
.91E-07
.95E-05
.38E-05
.35E-05
.74E-06
.OOE+00

OH
C203
T02
2.268E-07
4.022E-07
2.029E-08

-5.559E-08
-1.760E-07
6.307E-10


2.20E-03
7.42E-08
2.36E-04
1.76E-05
7.20E-05
2.02E-06
6.02E-06
O.OOE+00

H02
X02
OPEN
3.486E-06
2.015E-06
1.012E-04

-1.383E-07
2.546E-08
-1.534E-07


1.71E-04
1.04E-05
1.41E-04
2.81E-05
5.98E-10
4.56E-09
1.73E-06
1.34E-04

N205
PAN
CRO
2.603E-06
2.030E-03
1.469E-08

1.349E-08
8.310E-06
6.112E-10


1.53E-04
4.66E-09
1.41E-04
7.33E-09
1.35E-08
1.33E-08
1.01E-06
5.51E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.710E-01    3.026E-02    2.353E-03
        1.706E-02    1.820E-02
                            1.936E+01
                              1.128E-01
                              6.117E-04
                               2.031E-03
                                3.236E-03
                                 3.136E-04
THE CURRENT MIXING HEIGHT IS    1340.22
THE CURRENT TEMPERATURE IS
              301.00
THE CURRENT ZENITH ANGLE IS
               20.18

-------
            TIME       MMOC        NMOC/         NOX         N02         03           N02          MEOH
           (LOT  )    TOTAL         NOX        TOTAL      FRACTION    (INSTANT)    (INSTANT)    (INSTANT)
           1300.
.21948
11.64461
.01885
.82757
.09108
.01560
.02135
TIME
INTERVAL
1.300E+03
1.858E+01
NET RATES
N02
HN03
PAR
UGLY
1.560E-02
1.221E-02
1.209E-01
3.215E-04
-8.528E-05
7.182E-05
-2.124E-04
-1.668E-06
NO
HN02
X02N
XYL
3.250E-03
8.972E-05
2.287E-06
7.821E-04
-3.161E-05
-3.332E-07
4.960E-08
-9.474E-06
0
PNA
ROR
ISOP
2.972E-09
2.492E-05
1.234E-10
O.OOOE+00
2.663E-06
-4.353E-07
-3.917E-08
O.OOOE+00
03
H202
OLE
NR
9.108E-02
1.276E-05
6.777E-04
2.824E-02
3.392E-04
3.012E-07
-9.739E-06
-1.562E-05
N03
CO
ETH
MEOH
4.541E-07
3.280E-01
2.733E-03
2.135E-02
5.440E-08
-1.162E-04
-1.311E-05
-3.455E-05
010
FORM
TOL
4.914E-10
8.968E-03
1.978E-03
1.491E-08
4.491E-06
-7.634E-06
H20
ALD2
CRES
1.500E+04
6.556E-03
3.124E-04
-2.423E-05
-1.458E-05
-2.048E-06
OH
C203
T02
3.402E-07
9.228E-07
2.165E-08
-3.946E-07
4.142E-07
1.417E-09
H02
X02
OPEN
7.357E-06
4.257E-06
8.635E-05
1.067E-06
2.795E-07
-3.549E-07
N205
PAN
CRO
2.539E-06
2.488E-03
2.309E-08
-2.451E-08
7.006E-06
9.B82E-10
 THE REACTION RATES ARE
en
o
9.04E-03
2.40E-05
1.22E-11
5.67E-08
3.79E-09
7.85E-06
1.08E-05
1.21E-07
3.37E-08
1.20E-02
3.26E-06
1.04E-05
2.10E-07
1.31E-08
4.95E-05
7.78E-07
9.57E-06
2.82E-02
8.51E-03
2.08E-06
1.03E-05
1.28E-07
5.28E-05
2.63E-05
6.05E-06
2.84E-06
1.16E-05
6.38E-07
8.92E-06
2.98E-07
7.97E-09
1.10E-08
1.18E-05
8.44E-07
6.03E-06
1.03E-07
6.43E-05
1.21E-13
1.11E-08
2.15E-06
4.23E-08
5.41E-06
O.OOE+00
2.28E-08
4.47E-09
8.58E-05
3.59E-05
5.42E-05
1.21E-08
6.48E-06
O.OOE+00
7.70E-05
1.29E-05
8.56E-07
4.58E-05
1.30E-04
9.42E-06
4.61E-06
O.OOE+00
2.80E-03
7.24E-08
2.90E-04
1.88E-05
1.20E-04
1.25E-06
7.20E-06
O.OOE+00
2.28E-04
1.29E-05
2.23E-04
2.96E-05
3.15E-09
3.49E-09
1.52E-06
1.66E-04
2.04E-04
1.58E-09
2.23E-04
6.88E-09
6.52E-08
9.17E-09
1.29E-06
7.43E-06
 THE PHOTOLYTIC RATE CONSTANTS ARE
         5.793E-01     3.070E-02     2.506E-03    1.964E-I-01    1.144E-01    6.247E-04    2.094E-03     3.305E-03     3.278E-04
         1.759E-02     1.876E-02
 THE CURRENT MIXING HEIGHT  IS     1496.21
 THE CURRENT TEMPERATURE  IS
              303.00
 THE CURRENT ZENITH ANGLE  IS
               15.19

-------
          TIME      NMOC       NMOC/        NOX         N02         03          N02         MEOH
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)    (INSTANT)    (INSTANT)
         1400.
.19359
16.07089
.01205
.86496
.11301
.01042
.01945
TIME N02 NO 0 03
INTERVAL HN03 HN02 PNA H202
PAR X02N ROR OLE
MGLY XYL ISOP NR
1.
1.


NET
400E+03 1.042E-02 1.627E-03 2.413E-09 1.130E-01
491E+01 1.642E-02 6.490E-05 3.351E-05 5.806E
1.086E-01 5.793E-06 1.467E-10 2.573E
2.084E-04 3.391E-04 O.OOOE+00 2.747E
RATES -8.964E-05 -1.722E-05 -7.253E-06 3.980E
-05
-04
-02
-04
6.626E-05 -4.468E-07 2.211E-06 1.547E-06


THE



I
I
t



-1.977E-04 9.438E-08 1.626E-07 -4.461E
-1.927E-06 -5.269E-06 O.OOOE-i-00 -9.904E
REACTION RATES ARE
5.96E-03 9.65E-03 5.36E-03 3.46E-07
2.84E-05 5.78E-06 5.92E-06 1.35E-05
4.07E-12 7.26E-06 7.33E-06 3.05E-07
1.07E-07 1.08E-06 6.29E-07 3.56E-08
5.82E-09 9.18E-09 6.35E-05 1.45E-08
1.13E-05 6.28E-05 3.42E-05 1.40E-05
1.10E-05 7.18E-07 6.59E-06 3.94E-07
1.07E-07 5.85E-06 2.60E-06 3.81E-06
1.69E-07 2.75E-02 1.49E-05
-06
-06

5
4
6
7
1
3
5
0

N03
CO
ETH
MEOH
6.972E
3.230E
1.976E
1.945E
-1.720E
-5.529E
-1.193E

-07
-01
-03
-02
-07
-05
-05
010
FORM
TOL
5.805E-10
8.981E-03
1.531E-03

-5.857E-08
-3.535E-06
-7.194E-06





_
.
_
H20
ALD2
CRES
1.500E+04
5.604E-03
1.944E-04

2.908E-05
1.657E-05
1.709E-06
OH
C203
T02
4.804E-07
2.055E-06
2.020E-08

-1.519E-07
-1.802E-06
-3.428E-10

1
9
6

-1
4
-4
H02
X02
OPEN
.680E-05
.606E-06
.100E-05

.916E-06
.591E-08
.416E-07
N205
PAN
CRO
2.291E-06
2.999E-03
3.207E-08

7.627E-08
1.102E-05
-5.525E-10
-2.874E-05

.55E-08
.93E-05
.32E-14
.12E-08
.77E-06
.36E-08
.05E-06'
.OOE+00


9.
4.
8.
5.
6.
3.
5.
0.


19E-09
65E-09
03E-05
OOE-05
02E-05
76E-09
70E-06
OOE+00


6.
1.
1.
6.
1.
5.
4.
0.


55E-05
32E-05
61E-06
47E-05
82E-04
02E-06
40E-06
OOE+00


3.43E-03
6.53E-08
3.30E-04
1.83E-05
1.68E-04
6.02E-07
6.68E-06
0. OOE+00


2
1
3
2
1
2
1
1


.69E-04
.31E-05
.37E-04
.92E-05
.56E-08
.04E-09
.05E-06
.88E-04


2.40E-04
3.93E-10
3.35E-04
5.69E-09
3.31E-07
5.43E-09
1.29E-06
9.42E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        5.722E-01    3.033E-02    2.376E-03    1.940E+01     1.130E-01    6.137E-04    2.041E-03    3.247E-03    3.158E-04
        1.714E-02    1.828E-02
THE CURRENT MIXING HEIGHT IS    1610.77
THE CURRENT TEMPERATURE IS
              304.00
THE CURRENT ZENITH ANGLE IS
               19.50

-------
          TIME      NMOC       NHOC/        NOX         N02         03          N02         MEOH
         (LOT )    TOTAL        NOX        TOTAL      FRACTION   (INSTANT)   (INSTANT)   (INSTANT)
         1500.
.17121
24.95541
.00686
.90174
.13718
.00619
.01781
TIME
INTERVAL
1.
1.


NET



THE



*





500E+03 6.
037E+01 1.
9.
1.
RATES -5.
4.
-1.
-1.
N02
HN03
PAR
MGLY
187E-03 6
989E-02 3
665E-02 1
069E-04 1
668E-05 -1
613E-05 -4
976E-04 2
371E-06 -2
NO 0 03
HN02 PNA H202
X02N ROR OLE
XYL ISOP NR
.741E-04 1.963E-09 1.372E-01
.700E-05 3.949E-05 3.256E-04
.596E-05 1.490E-10 9.149E-05
.249E-04 O.OOOE+00 2.699E-02
.026E-05 -2.762E-10 3.936E-04
.614E-07 -4.922E-09 9.050E-06
.263E-07 -2.734E-12 -1.458E-06
.097E-06 O.OOOE+00 -6.814E-06
N03
CO
ETH
MEOH
1.016E
3.206E
1.319E
1.781E
4.827E
-2.873E
-9.554E
-2.636E

-06
-01
-03
-02
-09
-05
-06
-05
01D
FORM
TOL
5.975E-10
8.724E-03
1.120E-03

2.910E-11
-5.400E-06
-6.250E-06










H20
ALD2
CRES
1.500E+04
4.688E-03
1.115E-04

-3.271E-05
-1.349E-05
-1.056E-06

OH
C203
T02
6.184E-07
5.540E-06
1.659E-08

1.033E-09
8.143E-08
-1.034E-10

H02
X02
OPEN
4.186E-05
2.517E-05
3.741E-05

5.093E-07
3.462E-07
-3.349E-07

N205
PAN
CRO
1.572E-06
3.362E-03
4.335E-08

-1.261E-08
1.558E-06
1.505E-10

REACTION RATES ARE
3.40E-03
2.92E-05
l.OOE-12
1.61E-07
8.24E-09
1.51E-05
9.38E-06
8.04E-08
1.13E-06
7.65E-03
9.21E-06
3.81E-06
6.56E-06
6.38E-09
7.19E-05
6.16E-07
2.77E-06
2.70E-02
2.78E-03 1.67E-07 2
1.81E-05 1.89E-05 2
4.01E-06 2.24E-07 2
3.45E-06 1.88E-07 5
6.81E-05 1.76E-08 1
4.12E-05 1.42E-05 2
6.16E-06 1.34E-07 4
1.72E-06 1.80E-06 0
1.76E-05
.64E-08
.96E-05
.05E-14
.16E-07
.30E-06
.03E-08
.15E-06
.OOE+00

3.
4.
6.
6.
6.
1.
4.
0.

06E-09
13E-09
04E-05
38E-05
69E-05
09E-09
21E-06
OOE+00

4
1
2
8
2
2
3
0

.98E-05
.14E-05
.45E-06
.09E-05
.59E-04
.27E-06
.68E-06
.OOE+00

3.99E-03
4.48E-08
3.39E-04
1.64E-05
2.55E-04
2.72E-07
5.36E-06
O.OOE+00

2.74E-04
1.14E-05
4.91E-04
2.66E-05
1.14E-07
1.05E-09
5.90E-07
2.04E-04

2.45E-04
6.68E-11
4.91E-04
4.65E-09
2.23E-06
3.00E-09
1.02E-06
1.08E-05

THE PHOTOLYT1C RATE CONSTANTS ARE
        5.494E-01    2.912E-02    2.000E-03    1.B62E+01     1.085E-01     5.766E-04    1.877E-03    3.051E-03    2.783E-04
        1.577E-02    1.682E-02
THE CURRENT MIXING HEIGHT IS    1700.00
THE CURRENT TEMPERATURE IS
              306.00
THE CURRENT ZENITH ANGLE IS
               29.20

-------
           TIME       NHOC        NMOC/         NOX          N02          03           N02          MEOH
          (LOT  )     TOTAL         NOX         TOTAL       FRACTION    (INSTANT)    (INSTANT)    (INSTANT)
          1600.
.15809
38.78848
.00408
.92322
.15774
.00376
.01708
TIME
INTERVAL
1.600E+03
1.352E-I-01
NET RATES
N02
HN03
PAR
MGLY
3.763E-03
2.257E-02
8.893E-02
5.060E-05
-2.311E-05
3.067E-05
-1.046E-04
-5.692E-07
NO
HN02
X02N
XYL
3.129E-04
1.592E-05
2.653E-05
5.533E-05
-3.503E-06
-2.113E-07
7.616E-08
-4.456E-07
0
PNA
ROR
ISOP
1.633E-09
3.409E-05
1.136E-10
O.OOOE+00
-2.251E-07
3.064E-08
5.047E-09
O.OOOE+00
03
H202
OLE
NR
1.577E-01
1.204E-03
3.901E-05
2.716E-02
2.396E-04
1.796E-05
-2.551E-07
3.271E-06
N03
CO
ETH
MEOH
1.128E-06
3.243E-01
8.922E-04
1.708E-02
-3.934E-09
5.020E-05
-5.013E-06
-9.665E-06
010
FORM
TOL
4.935E-10
8.389E-03
8.473E-04
3.436E-09
-7.807E-06
-3.364E-06
H20
ALD2
CRES
1.500E+04
4.144E-03
6.684E-05
-3.110E-05
-7.135E-06
-5.160E-07
OH
C203
T02
5.120E-
8.872E-
9.716E-
1.147E-
-1.961E-
1.073E-

07
06
09
07
07
10
H02
X02
OPEN
5.940E-05
3.973E-05
2.218E-05
-2.268E-07
1.928E-08
-1.906E-07
N205
PAN
CRO
1.061E-06
3.365E-03
4.365E-08
-2.896E-09
-3.130E-06
-2.622E-10
 THE  REACTION  RATES  ARE
oo
1.91E-03
2.41E-05
2.83E-13
1.15E-07
8.80E-09
1.25E-05
5.25E-06
5.48E-08
2.82E-06
6.37E-03
8.77E-06
1.46E-06
1.32E-05
4.69E-09
5.48E-05
4.79E-07
1.02E-06
2.72E-02
1.48E-03
2.96E-05
1.59E-06
6.94E-06
4.98E-05
3. HE-OS
3.86E-06
6.74E-07
1.40E-05
8.45E-08
1.94E-05
7.96E-08
6.16E-07
1.73E-08
1.08E-05
3.65E-08
7.19E-07
1.34E-08
1.52E-05
3.80E-15
1.58E-06
9.07E-07
9.40E-09
2.43E-06
O.OOE+00
1.18E-09
2.79E-09
3.04E-05
5.35E-05
4.97E-05
3.88E-10
2.09E-06
O.OOE+00
3.48E-05
7.69E-06
2.31E-06
6.44E-05
2.52E-04
8.03E-07
2.45E-06
O.OOE+00
4.24E-03
3.02E-08
2.23E-04
1.33E-05
2.55E-04
1.33E-07
3.28E-06
O.OOE+00
2.27E-04
7.66E-06
4.24E-04
2.27E-05
2.91E-07
4.99E-10
2.95E-07
1.49E-04
2.03E-04
1.44E-11
4.24E-04
3.72E-09
5.06E-06
1.69E-09
5.00E-07
8.30E-06
 THE  PHOTOLYTIC  RATE  CONSTANTS  ARE
         5.071E-01     2.688E-02    1.437E-03     1.719E+01     1.002E-01     5.118E-04     1.585E-03    2.708E-03    2.188E-04
         1.331E-02     1.420E-02
 THE  CURRENT  MIXING  HEIGHT  IS     1701.34
 THE  CURRENT  TEMPERATURE  IS
              306.00
 THE  CURRENT  ZENITH  ANGLE  IS
               40.48

-------
          TIME      NMOC       NMOC/        NOX         N02          03           N02          MEOH
         (LOT )    TOTAL        NOX        TOTAL      FRACTION    (INSTANT)    (INSTANT)    (INSTANT)
         1700.
.15034
47.56795
.00316
.93352
.16698
.00295
.01665
TIME N02 NO 0 03
INTERVAL HN03 HN02 PNA H202
PAR X02N ROR OLE
MGLY XYL ISOP NR
1.
1.


NET



THE



i—"
4^




700E+03 2.950E-03 2.101E-04 1.347E-09 1.670E-01
352E+01 2.391E-02 8.230E-06 2.639E-05 2.186E-03
8.410E-02 2.584E-05 7.720E-11 3.562E-05
3.107E-05 4.528E-05 O.OOOE+00 2.736E-02
RATES -6.298E-06 -1.909E-07 -1.111E-06 8.450E-05
1.632E-05 -7.152E-08 3.632E-07 1.324E-05
-5.596E-05 -9.422E-08 2.658E-08 1.221E-07
-1.537E-07 6.189E-08 O.OOOE+00 3.584E-06
REACTION RATES ARE
1.29E-03 5.32E-03 1.04E-03 5.46E-08 8
1.48E-05 6.21E-06 2.74E-05 1.74E-05 1
1.49E-13 6.70E-07 7.13E-07 2.78E-08 1
6.06E-08 1.04E-05 5.72E-06 9.05E-07 1
8.62E-09 3.53E-09 3.11E-05 1.65E-08 5
8.29E-06 3.50E-05 1.96E-05 7.37E-06 5
2.72E-06 3.76E-07 2.16E-06 1.38E-08 1
3.61E-08 5.62E-07 2.79E-07 3.31E-07 0
2.50E-06 2.74E-02 9.22E-06
N03
CO
ETH
MEOH

1.172E-06
3.267E-01
6.796E
1.665E
2.037E
3.302E
-2.303E
-4.475E

.70E-09
.07E-05
.02E-15
.93E-06
.61E-07
.01E-09
.37E-06
.OOE+00

-04
-02
-09
-05
-06
-06

6
2
1
3
3
2
9
0

010
FORM
TOL
3.019E
7.904E
7.008E

-1.714E

-10
-03
-04

-08





_
-7.671E-06 -
-1.622E


.59E-10
.24E-09
.63E-05
.64E-05
.18E-05
.91E-10
.16E-07
.OOE+00

-06











_


2.
6.
1.
4.
1.
4.
1.
0.

H20
AL02
CRES
1.500E+04
3.814E-03
4.339E-05

2.051E-05
3.976E-06
3.103E-07


81E-05
28E-06
67E-06
10E-05
99E-04
98E-07
65E-06
OOE+00

OH
C203
T02
3.460E-07
8.427E-06
5.467E-09

-1.160E-07
-7.930E-07
1.980E-10


3.88E-03
2.77E-08
1.32E-04
9.40E-06
2.03E-04
1.26E-07
2.02E-06
0. OOE+00


5.
3.
1.

-6.
-1.
-9.


1.
6.
2.
1.
2.
4.
1.
9.

H02
X02
OPEN
227E-05
717E-05
388E-05

256E-07
942E-07
891E-08


39E-04
24E-06
95E-04
73E-05
63E-07
74E-10
39E-07
37E-05

N205
PAN
CRO
9.717E-07
3.107E-03
3.424E-08

1.141E-08
-3.693E-06
-1.072E-09


1.24E-04
6.52E-12
2.94E-04
2.84E-09
4.23E-06
1.05E-09
2.11E-07
5.43E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        4.388E-01    2.326E-02    8.334E-04    1.488E+01     8.667E-02     4.140E-04     1.189E-03     2.191E-03     1.470E-04
        9.991E-03    1.066E-02
THE CURRENT MIXING HEIGHT IS    1701.34
THE CURRENT TEMPERATURE IS
              305.00
THE CURRENT ZENITH ANGLE IS
               52.16

-------
          TIME
         (LOT )


         1800.
 NMOC
TOTAL
.14717
  NMOC/
   NOX
45.41303
 NOX
TOTAL
.00324
  N02         03
FRACTION   (INSTANT)
 .94491
.16912
             N02
          (INSTANT)
.00306
   MEOH
(INSTANT)


  .01653
TIME
INTERVAL

1.
1.


NET



THE



m*
T*
Jl




BOOE+03 3
537E+01 2
8
2
RATES 5
1
-2
6
N02
HN03
PAR
MGLY
.062E-03 1.
.469E-02 5.
.198E-02 1.
.782E-05 5.
.753E-06 -1.
.002E-05 -4.
.361E-05 -1.
.021E-09 1.
NO 0 03 N03
HN02 PNA H202 CO
X02N ROR OLE ETH
XYL ISOP NR MEOH
785E-04 1.024E-09 1.691E-01 1.488E-06
378E-06 2.074E-05 2.737E-03 3.283E-01
734E-05 4.555E-11 4.845E-05 5.916E-04
707E-05 O.OOOE+00 2.760E-02 1.653E-02
169E-06 4.924E-07 1.040E-04 4.803E-08
073E-08 -6.128E-07 5.308E-06 1.907E-05
526E-07 -1.754E-08 7.221E-08 -1.005E-06
233E-07 O.OOOE+00 3.023E-06 -1.198E-06
DID
FORM
TOL

1.159E
7.547E
6.392E

4.512E
-4.093E
-6.677E



-10
-03
-04

-09
-06
-07











H20
ALD2
CRES

1.500E+04
3.658E-03
2.578E-05

-8.444E-06
-1.754E-06
-3.253E-07

OH
C203
T02

1.965E-07
5.955E-06
2.977E-09

-4.899E-09
7.172E-07
2.424E-10



3
2
9

1
-2
-6

H02
X02
OPEN

.505E-05
.491E-05
.246E-06

.854E-07
.341E-07
.151E-08

N205
PAN
CRO

1.447E-06
2.845E-03
2.237E-08

-6.970E-09
-4.673E-06
-3.104E-10

REACTION RATES ARE
1.03E-03
5.67E-06
1.31E-13
2.72E-08
1.04E-08
4.62E-06
1.35E-06
2.42E-08
1.14E-06
4.10E-03
3.54E-06
3.26E-07
4.72E-06
2.54E-09
1.94E-05
3.22E-07
4.03E-07
2.76E-02
8.81E-04 4.31E-08 6.92E-09 4.
1.85E-05 1.69E-05 1.15E-05 2.
3.56E-07 1.03E-08 4.34E-16 9.
2.74E-06 7.74E-07 1.37E-06 2.
1.70E-05 2.01E-08 2.69E-07 1.
1.06E-05 4.35E-06 3.07E-09 3.
1.13E-06 6.38E-09 7.44E-07 3.
1.42E-07 1.79E-07 O.OOE+00 0.
5.20E-06
28E-10
92E-09
65E-06
08E-05
92E-05
OOE-10
09E-07
OOE+00










2
8
9
2
1
3
1
0

.88E-05
.30E-06
.89E-07
.22E-05
.55E-04
.87E-07
.25E-06
.OOE-t-00

3.01E-03
4.12E-08
7.56E-05
5.42E-06
1.60E-04
1.70E-07
1.37E-06
O.OOE+00

5
8
2
1
1
8
5
5

.36E-05
.26E-06
.07E-04
.13E-05
.31E-07
.18E-10
.58E-08
.34E-05

4.79E-05
4.74E-12
2.07E-04
2.03E-09
2.00E-06
6.90E-10
7.99E-08
3.10E-06

THE PHOTOLYTIC RATE CONSTANTS ARE
        3.355E-01    1.778E-02    3.170E-04    1.137E+01     6.625E-02    2.828E-04    7.181E-04    1.496E-03    7.366E-05
        6.032E-03    6.434E-03
THE CURRENT MIXING HEIGHT IS    1701.34


THE CURRENT TEMPERATURE IS       304.00
THE CURRENT ZENITH ANGLE IS
               63.80

-------
                              MAXIMUM 03     NOT  REACHED, THE  LAST ONE HOUR  AVERAGE  WAS   .16788  PPM.




                              MAXIMUM ONE  HOUR AVE  N02   =   .03540  CENTERED AT   859.  LDT




                              MAXIMUM ONE  HOUR AVE  MEOH  =   .07392  CENTERED AT   830.  LDT
en

-------

C
0
N
C
E
N
T
R
A
T
1
0
N

P
P
H
             ,200+-
                 I
            .180+
             .160+
             ,140+
             ,120 +
             ,100+
             .080
             .060+
            .040+
    .020+
                10
            .000+--
               800.
                                                                                                     0  0
                                                                                                         00000
                                                                                             00
                                    0 0
                        00
                    00
                 900*ioOO~     1100.     1200.     1300.     1400.     1500.
                                                       TIME (LOT)
1600.      1700.     1800.
                                            EXAMPLE 2 - CB4 WITH METHANOL  REACTION  ADDED
                                           03   CONCENTRATION AS A FUNCTION OF  TIME

-------
00
c
0
N
C
E
N
T
R
A
T
I
0
N

P
P
M
             .040+-
             .036+
             .032 +
             .028+
                  0
             .024
             .020 +
             .016
             .012
             .008+
    .004 +
    I
.000+--
   800.
                00 0
              0      0
             0        0
                                                                                         00
                                                                                            0 0
                                                                                               00
                                                                                                    0000  00  00
. -•••	+	•«•	+	-f	+ --
 900.      1000.     1100.     1200.     1300.      1400.
                                       TIME  (LOT)
                                                                                      1500.
                                                                                       1600.
.--+.-
 1700.
— •»•
 1800.
                                             EXAMPLE 2 - CB4 WITH METHANOL  REACTION  ADDED
                                            N02  CONCENTRATION AS A  FUNCTION  OF  TIME

-------

-------
                               EXHIBIT 5
 1)          1234567
 2) 123456789012345678901234567890123456789012345678901234567890123456789012
 3)
 4) TITL
 5) EXAMPLE 3 - EKMA OPTION USING MASS AND CREDIT OPTIONS
 6) TRANS     .060      .080      0.         .050      0.         0.009
 7) PLAC      38.629    90.206    5.0       1986.     6.0       21.
 8) TEST CITY
 9) DILU      250.      1700.
10) MASS      -11.      .6        0.05      250.
11) 9.42      7.68      7.54      5.21      3.23      2.24      2.18
12) 1.75      1.72      2.10      1.12
13) 8.11      6.18      5.65      4.11      2.76      1.90      1.91
14) 1.60      1.42      1.78      0.90
15) CRED                -11.       250.
16) CO        1.                  .5        -35.                .5
17) 12.9      19.4      14.2      11.6      11.6      11.6      11.6
18) 12.9      14.2      15.5      20.7
19) EKMA      .17       10.       -10.      1.        2.         1.
20) -1.       -1.       0.        0.04      0.        0.009
21) .6        .05                           -50.
22)     BLANK
23)
24)          1234567
25) 123456789012345678901234567890123456789012345678901234567890123456789012
                               170

-------
*                                     *

*   OZONE ISOPLETH PLOTTING PACKAGE   *

*      WITH OPTIONAL MECHANISMS       *
*                                     *

*              0 Z I P M              *
*                                     *

*             VERSION 4.00            *
*                                     *

*            DECEMBER, 1987           *
*                                     *
***************************************
               EXHIBIT 6

-------
THE INPUTS FOR THIS RUN ARE
TITL
EXAMPLE 3
TRANS
PLAC
TEST CITY
DILU
MASS
9.42
1.75
8.11
1.60
CRED
CO
12.9
12.9
EKMA
-1.
.6
BLANK

- EKMA
.060
38.629

250.
-11.
7.68
1.72
6.18
1.42

1.
19.4
14.2
.17
-1.
.05


OPTION USING
.080
90.206

1700.
.6
7.54
2.10
5.65
1.78
-11.

14.2
15.5
10.
0.



MASS AND
0.
5.0


0.05
5.21
1.12
4.11
0.90
250.
.5
11.6
20.7
-10.
0.04



CREDIT
.050
1986.


250.
3.23

2.76


-35.
11.6

1.
0.
-50.


OPTIONS
0.
6.0



2.24

1.90



11.6

2.
0.009


                                                                     0.009
                                                                     21.
                                                                     2.18

                                                                     1.91
                                                                     .5
                                                                     11.6

                                                                     1.
 ro

-------
                                     EXAMPLE  3  -  EKMA  OPTION  USING MASS AND  CREDIT OPTIONS
                                     PHOTOLYTIC  RATE  CONSTANTS  CALCULATED  FOR
                                              TEST  CITY
LATITUDE
LONGITUDE
TIME ZONE
DATE
TIME
38.629
90.206
5.0
6 21
800 TO



1986
1800
                                                                      LOCAL  DAYLIGHT  TIME
                                     DILUTION  DETERMINED  FROM THE  FOLLOWING
                                     INVERSION  HEIGHTS      INITIAL    250.      FINAL       1700.
                                     TIMING                 START      800.      STOP        1500.
OJ
                                     MIXING  HEIGHTS  (AT  THE  BEGINNING  OF  EACH  HOUR)
                                     TIME        800      900     1000     1100     1200     1300     1400     1500
                                     HEIGHT      250.0    503.1    821.2   1119.5   1340.2   1496.2   1610.8   1700.0

                                     REACTIVITY

                                     EMISSIONS       ETH  FRACTION   .037   OLE   FRACTION   .035    ALD2  FRACTION   .052
                                     EMISSIONS       FORM  FRACTION   .021   TOL   FRACTION   .089    XYL   FRACTION   .117
                                     EMISSIONS       PAR  FRACTION   .564   ISOP  FRACTION   .000    NR    FRACTION   .085
                                     ALOFT           ETH  FRACTION   .034   OLE   FRACTION   .020    AL02  FRACTION   .037

                                     ALOFT           FORM  FRACTION   .070   TOL   FRACTION   .042    XYL   FRACTION   .026
                                     ALOFT           PAR  FRACTION   .498   ISOP  FRACTION   .000    NR    FRACTION   .273

                                     N02/NOX         .250

-------
TRANSPORTED CONCENTRATIONS

SURFACE LAYER        OZONE      .060      HYDROCARBON   .000    NOX      .000 PPM

ALOFT                OZONE      .080      HYDROCARBON   .050    NOX      .009 PPM




CONTINUOUS EMISSIONS  (EXPRESSED AS FRACTION OF THE  INITIAL PRECURSORS)

SPECIES     HOUR          123456789    10
                         11


  VOC     FRACTION      .106  .086  .084  .058  .036  .025  .024  .020  .019  .024
                        .013


  NOX     FRACTION      .343  .262  .239  .174  .117  .080  .081  .068  .060  .075
                        .038


  CO      FRACTION      .045  .068  .050  .041  .041  .041  .041  .045  .050  .054
                        .072

-------
EKMA CALCULATIONS ARE PERFORMED TO ESTIMATE





SITE-SPECIFIC VOC CONTROL REQUIREMENTS







BASE YEAR OZONE                           .170 PPM





BASE YEAR NMOC/NOX                      10.000





ANTICIPATED CHANGE IN NOX              -10.000 PERCENT





FUTURE OZONE TRANSPORTED ALOFT            .068 PPM





FUTURE NMOC TRANSPORTED ALOFT             .040 PPMC





FUTURE NOX TRANSPORTED ALOFT              .009 PPM





EMISSION CREDITS WILL BE ALLOWED FOR CO





ANTICIPATED CHANGE IN CO               -35.000 PERCENT





FUTURE CO   TRANSPORTED ALOFT             .500 PPM





FUTURE OZONE IN THE SURFACE LAYER         .054 PPM





FUTURE NMOC IN THE SURFACE LAYER          .000 PPMC





FUTURE NOX IN THE SURFACE LAYER           .000 PPM

-------
THE FOLLOWING SIMULATIONS WERE DONE.
NMOC
1.00000
.80967
.38139
.46065
.23033
.20591
.13567
.14872
NOX
.10000
.08097
.03814
.04607
.04146
.04146
.04146
.04146
RATIO
10.00000
10.00000
10.00000
10.00000
5.55556
4.96660
3.27243
3.58727
03
.20996
.19767
.16372
.17082
.13423
.13056
.11759
.12032
TIME
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
VOC CONTROL REQUIREMENT IS  67.7 PERCENT

-------
                         THE  FOLLOWING  SIMULATION  WAS  DONE  WITH  A





                          •50.00  PERCENT  CHANGE  IN NHOC.





 NMOC                 NOX              RATIO                 03                  TIME




.23033              .04146             5.55556               .13423               NOT  MAX

-------
                          EKMA PREDICTED  CHANGES  IN  OZONE
                          HC      NOX       03     X-CHG  HC    X-CHG  NOX    X-CHG  03

                          .461     .041    .1591         .0       -10.0         -6.4
                          .415     .041    .1551      -10.0       -10.0         -8.8
                          .369     .041    .1508      -20.0       -10.0        -11.3
                          .322     .041    .1459      -30.0       -10.0        -14.2
                          .276     .041    .1405      -40.0       -10.0        -17.3
                          .230     .041    .1342      -50.0       -10.0        -21.0
                          .184     .041    .1270      -60.0       -10.0        -25.3
                          .138     .041    .1181      -70.0       -10.0        -30.5
                          .092     .041    .1073      -80.0       -10.0        -36.9
                          .046     .041    .0954      -90.0       -10.0        -43.9
                          .000     .041    .0846     -100.0       -10.0        -50.2
oo

-------
                               EXHIBIT 7

 1)          1234567
 2) 123456789012345678901234567890123456789012345678901234567890123456789012
 3)
 4) TITL
 5) EXAMPLE 4 - EKMA OPTION - 1981 APPENDIX B PROCEDURES
 6) TRANS     .060      .100      0.08      .09       0.        0.009
 7) PLAC      38.629    90.206    5.0       1986.      6.0       21.
 8) TEST CITY
 9) DILU      250.      1700.
10) MASS      -11.      .6        0.05      250.
11) 9.42      7.68      7.54      5.21      3.23       2.24      2.18
12) 1.75      1.72      2.10      1.12
13) 8.11      6.18      5.65      4.11      2.76       1.90      1.91
14) 1.60      1.42      1.78      0.90
15) CRED                -11.       250.
16) CO        1.                  .5        -35.                 .5
17) 12.9      19.4      14.2      11.6      11.6       11.6      11.6
18) 12.9      14.2      15.5      20.7
19) EKMA      .17       10.       -10.      1.
20) -1.       -1.       -.32      0.05      0.        0.009
21) .6        .05
22)     BLANK
23)
24)          1234567
25) 123456789012345678901234567890123456789012345678901234567890123456789012
                              179

-------
                                              *   OZONE  ISOPLETH PLOTTING PACKAGE

                                              *      WITH OPTIONAL MECHANISMS
                                              *

                                              *              0 Z I P M
                                              *

                                              *             VERSION 4.00
                                              *

                                              *            DECEMBER, 1987
                                              *
00
o
                                                            EXHIBIT 8

-------
 THE  INPUTS  FOR  THIS  RUN  ARE


         TITL
         EXAMPLE  4 -  EKMA  OPTION  -  1981 APPENDIX B PROCEDURES
         TRANS     .060       .100      0.08      .09       0.        0.009
         PLAC      38.629     90.206    5.0       1986.     6.0       21.
         TEST CITY
         DILU      250.       1700.
         MASS      -11.       .6        0.05      250.
         9.42      7.68       7.54      5.21      3.23      2.24      2.18
         1.75      1.72       2.10      1.12
         8.11      6.18       5.65      4.11      2.76      1.90      1.91
         1.60      1.42       1.78      0.90
         CREO                 -11.       250.
         CO        1.                  .5        -35.                .5
         12.9      19.4       14.2      11.6      11.6      11.6      11.6
         12.9      14.2       15.5      20.7
         EKMA      .17        10.       -10.      1.
         -1.       -1.        -.32      0.05      0.        0.009
         .6        .05
             BLANK

h->
00

-------
                                      EXAMPLE 4 - EKMA OPTION - 1981 APPENDIX B PROCEDURES
                                      PHOTOLYT1C RATE CONSTANTS CALCULATED FOR
                                               TEST CITY
LATITUDE
LONGITUDE
TIME ZONE
DATE
TIME
38.629
90.206
5.0
6 21
800 TO



1986
1800
                                                                       LOCAL DAYLIGHT TIME
oo
ro
DILUTION DETERMINED FROM THE FOLLOWING
INVERSION HEIGHTS     INITIAL   250.      FINAL      1700.
TIMING                START     800.      STOP       1500.


MIXING HEIGHTS  (AT THE BEGINNING OF EACH HOUR)
TIME       800      900    1000    1100    1200    1300    1400    1500
                                      HEIGHT
           250.0   503.1    821.2  1119.5  1340.2  1496.2  1610.8  1700.0
                                      REACTIVITY

                                      EMISSIONS       ETH  FRACTION  .037   OLE  FRACTION  .035   AL02 FRACTION  .052

                                      EMISSIONS       FORM FRACTION  .021   TOL  FRACTION  .089   XYL  FRACTION  .117
                                      EMISSIONS       PAR  FRACTION  .564   ISOP FRACTION  .000   NR   FRACTION  .085

                                      SURFACE LAYER   ETH  FRACTION  .034   OLE  FRACTION  .020   ALD2 FRACTION  .037

                                      SURFACE LAYER   FORM FRACTION  .070   TOL  FRACTION  .042   XYL  FRACTION  .026

                                      SURFACE LAYER   PAR  FRACTION  .498   ISOP FRACTION  .000   NR   FRACTION  .273
                                      ALOFT
                ETH  FRACTION   .034    OLE   FRACTION  .020   ALD2 FRACTION  .037

-------
                                      ALOFT           FORM FRACTION  .070   TOL  FRACTION  .042   XYL  FRACTION  .026



                                      ALOFT           PAR  FRACTION  .498   ISOP FRACTION  .000   NR   FRACTION  .273



                                      N02/NOX        .250
oo
CO

-------
                                     TRANSPORTED CONCENTRATIONS

                                     SURFACE LAYER        OZONE      .060      HYDROCARBON    .080    NOX       .000 PPM

                                     ALOFT                OZONE      .100      HYDROCARBON    .090    NOX       .009 PPM




                                     CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE  INITIAL PRECURSORS)

                                     SPECIES     HOUR          123456789     10
                                                             11


                                      VOC     FRACTION      .106  .086   .084   .058   .036   .025   .024   .020   .019   .024
                                                            .013


                                      NOX     FRACTION      .343  .262   .239   .174   .117   .080   .081   .068   .060   .075
                                                            .038


                                      CO      FRACTION      .045  .068   .050   .041   .041   .041   .041   .045   .050   .054
                                                            .072
oo

-------
oo
tn
EKMA CALCULATIONS ARE PERFORMED TO ESTIMATE




SITE-SPECIFIC VOC CONTROL REQUIREMENTS






BASE YEAR OZONE                           .170 PPM




BASE YEAR NMOC/NOX                      10.000




ANTICIPATED CHANGE IN NOX              -10.000 PERCENT




FUTURE OZONE TRANSPORTED ALOFT            .082 PPM




FUTURE NMOC TRANSPORTED ALOFT             .050 PPMC




FUTURE NOX TRANSPORTED ALOFT              .009 PPM




EMISSION CREDITS WILL BE ALLOWED FOR CO




ANTICIPATED CHANGE IN CO               -35.000 PERCENT




FUTURE CO   TRANSPORTED ALOFT             .500 PPM




MEDIAN CONTRIBUTION FACTOR FOR NMOC       .320




MEDIAN CONTRIBUTION FACTOR FOR NOX        .000




ADJUSTED NMOC/NOX                        6.800




FUTURE OZONE IN THE SURFACE LAYER         .054 PPM




FUTURE NMOC IN THE SURFACE LAYER          .048 PPMC




FUTURE NOX IN THE SURFACE LAYER           .000 PPM

-------
                                    THE FOLLOWING SIMULATIONS WERE DONE.
oo
NHOC
1.00000
.73833
.16532
.28699
.26890
.18265
.18430
.19322
.09661
.08310
.00000
NOX
.10000
.07383
.01653
.02870
.02689
.02689
.02710
.02841
.02557
.02557
.02557
RATIO
10.00000
10.00000
10.00000
10.00000
10.00000
6.80000
6.80000 .
6.80000
3.77778
3.24958
.00000
03
.23025
.21136
.15885
.17195
.17006
.16866
.16885
.16995
.13951
.13816
.12903
TIME
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
                                    COULD HOT FIND
.1200 OZONE IN   3 TRYS
                                    CHECK INPUT CONDITIONS OR GENERATE
                                    AN ISOPLETH DIAGRAM.

-------
  EXHIBIT 9
( 1)
( 2) 123456789
( 3)
( 4) PLOT
( 5) TITL
( 6) EXAMPLE 5
( 7) TRANS
( 8) PLAC
( 9) TEST CITY
( 10) DILU
( 11) MASS
( 12) 9.42
( 13) 1.75
( 14) 8.11
( 15) 1.60
( 16) CRED
( 17) CO
( 18) 12.9
( 19) 12.9
( 20) SPEC
( 21) 03
( 22) ISOP
( 23) .06
( 24) .20
( 25) .02
( 26) .09
1
01234567J



2
5901234567J



- ISOPLETH OPTION
.000
38.629

250.
-11.
7.68
1.72
6.18
1.42

1.
19.4
14.2
2.
N02

.08
.22
.03
.10
.080
90.206

1700.
.6
7.54
2.10
5.65
1.78
-11.

14.2
15.5



.10
.24
.04
.12
3
J9012345678S

8.

USING MASS
0.
5.0


0.05
5.21
1.12
4.11
0.90
250.
.5
11.6
20.7


11.
.12
.26
.05
.14
4 5
)012345678901234567!

5.6

AND CREDIT OPTIONS
.05 0.
1986. 6.0


250.
3.23 2.24

2.76 1.90



11.6 11.6



1.
.14 .16

.06 .07

( 27) BLANK
( 28)
( 29)
( 30) 123456789

1
'01234567!

2
B901234567I

3
B9012345678(

4 5
9012345678901234567
                                  0.009
                                  21.
                                  2.18

                                  1.91



                                  11.6
                                   2.
                                   .18

                                   .08
187

-------
                                              *                                     *
                                              *   OZONE ISOPLETH PLOTTING PACKAGE   *
                                              *      WITH OPTIONAL MECHANISMS       *
                                              *                                     *
                                              *              0 Z I P M              *
                                              *                                     *
                                              *             VERSION 4.00            *
                                              *                                     *
                                              *            DECEMBER, 1987           *
                                              *                                     *
oo
00
                                                            EXHIBIT 10

-------
THE INPUTS FOR THIS RUN ARE
PLOT
TITL
EXAMPLE 5
TRANS
PLAC
TEST CITY
DILU
MASS
9.42
1.75
8.11
1.60
CRED
CO
12.9
12.9
SPEC
03
1SOP
.06
.20
.02
.09


- ISOPLETH
.000
38.629

250.
-11.
7.68
1.72
6.18
1.42

1.
19.4
14.2
2.
N02

.08
.22
.03
.10


OPTION
.080
90.206

1700.
.6
7.54
2.10
5.65
1.78
-11.

14.2
15.5



.10
.24
.04
.12
8.

USING MASS
0.
5.0


0.05
5.21
1.12
4.11
0.90
250.
.5
11.6
20.7


11.
.12
.26
.05
.14
5.6

AND CREDIT
.05
1986.


250.
3.23

2.76



11.6



1.
.14

.06



OPTIONS
0.
6.0



2.24

1.90



11.6




.16

.07

                                                                     0.009
                                                                     21.
                                                                     2.18

                                                                     1.91



                                                                     11.6
                                                                      2.
                                                                      .18
 oo
 "*       .02       .03       .04       .05       .06       .07        .08

             BLANK

-------
                                        EXAMPLE  5 -  ISOPLETH  OPTION  USING  MASS  AND  CREDIT  OPTIONS
                                        PHOTOLYTIC  RATE  CONSTANTS  CALCULATED  FOR
                                                 TEST  CITY
LATITUDE
LONGITUDE
TIME ZONE
DATE
TIME
38.629
90.206
5.0
6 21
800 TO



1986
1800
                                        SOLAR  NOON    1259
                                        SUNRISE
   542
SUNSET
                                                                         LOCAL  DAYLIGHT  TIME
2024
vo
o
                                        DILUTION  DETERMINED  FROM  THE  FOLLOWING
                                        INVERSION HEIGHTS      INITIAL    250.      FINAL       1700.
                                        TIMING                 START      800.      STOP        1500.
                                        MIXING  HEIGHTS  (AT  THE  BEGINNING  OF  EACH  HOUR)
                                        TIME        800      900     1000     1100     1200     1300     1400     1500
                                        HEIGHT

                                        REACTIVITY
                                        EMISSIONS

                                        EMISSIONS

                                        EMISSIONS

                                        ALOFT
                                        ALOFT
250.0   503.1    821.2  1119.5  1340.2  1496.2  1610.8  1700.0
     ETH  FRACTION  .037   OLE   FRACTION  .035   ALD2 FRACTION  .052

     FORM FRACTION  .021   TOL   FRACTION  .089   XYL  FRACTION  .117

     PAR  FRACTION  .564   ISOP FRACTION  .000   NR   FRACTION  .085
     ETH  FRACTION  .034   OLE   FRACTION  .020   ALD2 FRACTION  .037

     FORM FRACTION  .070   TOL   FRACTION  .042   XYL  FRACTION  .026

-------
ALOFT           PAR  FRACTION  .498   ISOP FRACTION  .000   NR   FRACTION  .273





N02/NOX        .250

-------
TRANSPORTED CONCENTRATIONS

ALOFT                OZONE      .080       HYDROCARBON   .050    NOX      .009  PPM




CONTINUOUS EMISSIONS  (EXPRESSED AS  FRACTION  OF  THE  INITIAL PRECURSORS)

SPECIES     HOUR           1      2      3      4      5     6     7     8     9    10
                         11


  VOC     FRACTION       .106  .086   .084   ,058   .036  .025  .024  .020   .019   .024
                        .013


  NOX     FRACTION       .343  .262   .239   .174   .117  .080  .081  .068   .060   .075
                        .038


  CO      FRACTION       .045  .068   .050   .041   .041  .041  .041  .045   .050   .054
                        .072

-------
            THE  FOLLOWING  SIMULATIONS WERE DONE.
    NHOC
u>
CO
          NOX
.00000   .00000



.00000   .01400



.00000   .02800



.00000   .04200



.00000   .05600



.00000   .07000



.00000   .08400



.00000   .09800



.00000   .11200



.00000   .12600



.00000   .14000



.20000   .00000
RATIO
03
TIME
N02
                        .00000   1.2739E-01   1800.  3.4320E-03
    .20000    .01400    14.28571   1.3801E-01   1800.  9.5467E-03



    .20000    .02800     7.14286   1.4145E-01   1800.  1.5541E-02
TIME
.00000  1.1630E-01   1800.   3.9657E-03    958.



.00000  1.2064E-01   1800.   9.6312E-03    913.



.00000  1.1701E-01   1800.   1.5481E-02    904.



.00000  9.5272E-02   1800.   2.0875E-02    903.



.00000  7.6894E-02   1800.   2.5778E-02    904.



.00000  6.6215E-02   1719.   3.0255E-02    906.



.00000  5.9402E-02   1631.   3.4350E-02    908.



.00000  5.4433E-02   1529.   3.8114E-02    909.



.00000  5.0773E-02   1512.   4.1603E-02    911.



.00000  4.7495E-02   1500.   4.4841E-02    912.



.00000  4.4663E-02   1452.   4.7654E-02    913.
                                          940.
                                                              906.
                                                              901
    ,20000    .04200    4.76190  1.3761E-01   1800.  2.1001E-02    902.



    .20000    .05600    3.57143  1.1740E-01   1800.  2.5950E-02    903.



    .20000    .07000    2.85714  9.3990E-02   1800.  3.0459E-02    905.



    .20000    .08400    2.38095  7.9587E-02   1800.  3.4594E-02    907.
    .20000    .09800     2.04082  6.9433E-02   1728.  3.8383E-02
                                                              909.

-------
.20000
.20000
.20000
.40000
.40000
.40000
.40000
.40000
.40000
.40000
.40000
.40000
.40000
.40000
.60000
.60000
.60000
.60000
.60000
.60000
.60000
.60000
.11200
.12600
.14000
.00000
.01400
.02800
.04200
.05600
.07000
.08400
.09800
.11200
.12600
.14000
.00000
.01400
.02800
.04200
.05600
.07000
.08400
.09800
1
1
1

28
14
9
7
5
4
4
3
3
2

42
21
14
10
8
7
6
.78571
.58730
.42857
.00000
.57143
.28571
.52381
.14286
.71429
.76190
.06163
.57143
.17460
.85714
.00000
.85714
.42857
.28571
.71429
.57143
.14286
.12245
6
5
5
1
1
1
1
1
1
1
9
8
7
6
1
1
1
1
1
1
1
1
.1949E-02
.6151E-02
.1517E-02
.3095E-01
.4881E-01
.5713E-01
.5999E-01
.5631E-01
.3839E-01
.1248E-01
.4651E-02
.1927E-02
.1993E-02
.4171E-02
.3045E-01
.5427E-01
.6721E-01
.7435E-01
.7691E-01
.7362E-01
.5806E-01
.3151E-01
1654.
1623.
1541.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1704.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
4.
4.
4.
3.
9.
1.
2.
2.
3.
3.
3.
4.
4.
4.
2.
9.
1.
2.
2.
3.
3.
3.
1892E-02
5130E-02
8180E-02
1176E-03
4831E-03
5714E-02
1307E-02
6351E-02
0936E-02
5110E-02
8947E-02
2486E-02
5761E-02
8834E-02
9161E-03
4234E-03
5922E-02
1695E-02
6890E-02
1582E-02
5860E-02
9763E-02
910.
912.
912.
930.
858.
858.
859.
902.
904.
906.
908.
910.
911.
912.
924.
852.
854.
857.
900.
902.
905.
907.

-------
.60000
.60000
.60000
.80000
.80000
.80000
.80000
.80000
.80000
.80000
J£ .80000
.80000
.80000
.80000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
.11200
.12600
.14000
.00000
.01400
.02800
.04200
.05600
.07000
.08400
.09800
.11200
.12600
.14000
.00000
.01400
.02800
.04200
.05600
.07000
.08400
.09800
5
4
4

57
28
19
14
11
9
8
7
6
5

71
35
23
17
14
11
10
.35714
.76190
.28571
.00000
.14286
.57143
.04762
.28571
.42857
.52381
.16326
.14286
.34921
.71429
.00000
.42857
.71428
.80952
.85714
.28571
.90476
.20408
l
9
8
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
.iuy«t-ui
.5755E-02
.4007E-02
.2830E-01
.5603E-01
.7306E-01
.8392E-01
.9019E-01
.9266E-01
.8994E-01
. 7656E-01
.5063E-01
.2799E-01
.1077E-01
.2594E-01
.5559E-01
.7585E-01
.8980E-01
.9928E-01
.0528E-01
.0760E-01
.0534E-01
IOUU .
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
1800.
*•
4.
4.
2.
9.
1.
2.
2.
3.
3.
4.
4.
4.
5.
2.
9.
1.
2.
2.
3.
3.
4.
"*»"•"
6679E-02
9767E-02
7716E-03
3522E-03
6104E-02
2116E-02
7494E-02
2348E-02
6732E-02
0745E-02
4438E-02
7829E-02
0972E-02
6679E-03
2745E-03
6251E-02
2496E-02
8096E-02
3133E-02
7698E-02
1849E-02
»"»
911
912
921
848
851
854
857
900
903
906
908
910
912
918
844
848
851
855
858
901
904

-------
    1.00000    .11200    8.92857   1.9370E-01   1800.  4.5648E-02    907.




    1.00000    .12600    7.93651   1.6938E-01   1800.  4.9136E-02    909.




    1.00000    .14000    7.14286   1.4549E-01   1800.  5.2365E-02    911.




    1.20000    .00000      .00000   1.2380E-01   1800.  2.5882E-03    916.




    1.20000    .01400   85.71429   1.5412E-01   1800.  9.1899E-03    841.




    1.20000    .02800   42.85714   1.7654E-01   1800.  1.6363E-02    845.
    1.20000   .04200   28.57143   1.9310E-01   1800.  2.2832E-02
    1.20000   .08400   14.28571  2.1934E-01   1800.  3.8653E-02
    1.20000   .14000    8.57143  1.8766E-01   1800.  5.3870E-02
    1.40000   .04200   33.33333  1.9452E-01   1800.  2.3113E-02
849.
    1.20000   .05600   21.42857  2.0526E-01   1800.  2.8646E-02    853.




    1.20000   .07000   17.14286  2.1389E-01   1800.  3.3891E-02    856.
859.
H-  1.20000   .09800   12.24490  2.2175E-01   1800.  4.2966E-02    902.
10
a*


    1.20000   .11200   10.71429  2.1991E-01   1800.  4.6916E-02    905.




    1.20000   .12600    9.52381  2.0993E-01   1800.  5.0540E-02    908.
910.
    1.40000   .00000     .00000  1.2203E-01   1800.  2.5320E-03    915.




    1.40000   .01400  100.00000  1.5229E-01   1800.  9.1048E-03    839.




    1.40000   .02800   50.00000  1.7593E-01   1800.  1.6428E-02    843.
847,
    1.40000   .05600   25.00000  2.0878E-01   1800.  2.9152E-02    851,




    1.40000   .07000   20.00000  2.1963E-01   1800.  3.4620E-02    854,




    1.40000   .08400   16.66667  2.2763E-01   1800.  3.9583E-02    857.




    1.40000   .09800   14.28571  2.3269E-01   1800.  4.4087E-02    900.

-------
1.4UUUU




1.40000





1.40000




1.60000




1.60000




1.60000





1.60000




1.60000





1.60000




1.60000




1.60000




1.60000





1.60000




1.60000




1.80000




1.80000




1.80000




1.80000





1.80000




1.80000




1.80000




1.80000
illlUU   1£.9UUUU  C.JJJJI.~U1    10UU.   -l.UU/L-Vt     3UJ.
.12600   11.11111   2.3399E-01    1800.   5.1978E-02
.14000   10.00000  2.2524E-01




.00000     .00000  1.2029E-01
                     1800.   5.5437E-02
                     1800.   2.4690E-03
.01400  114.28570  1.5031E-01    1800.   9.0194E-03
.02800   57.14286  1.7465E-01    1800.   1.6468E-02
.04200   38.09523  1.9461E-01    1800.   2.3340E-02
.05600   28.57143  2.1068E-01    1800.   2.9597E-02
.07000    22.85714   2.2335E-01    1800.   3.5275E-02
.08400   19.04762  2.3327E-01    1800.   4.0448E-02
.09800   16.32653  2.4084E-01    1800.   4.5152E-02
 11200   14.28571   2.4568E-01    1800.   4.9453E-02
,12600    12.69841   2.4838E-01    1800.   5.3395E-02
 14000   11.42857   2.4748E-01    1800.   5.7022E-02
.00000
.00000  1.1898E-01    1800.   2.4324E-03
.01400   128.57140  1.4861E-01    1800.   8.9267E-03
.02800    64.28571   1.7305E-01    1800.   1.6477E-02
.04200    42.85714   1.9379E-01    1800.   2.3520E-02
.05600    32.14286   2.1114E-01    1800.   2.9969E-02
.07000    25.71429   2.2548E-01    1800.   3.5871E-02
.08400   21.42857   2.3693E-01    1800.   4.1242E-02
,09800   18.36735  2.4617E-01    1800.   4.6148E-02
906.





908.




914.





838.




841.




845.





849.




852.




855.




858.




901.




904.





907.




913.




836.




840.




843.




847.




850.




853.





856.

-------
   1.80000


   1.80000


   1.80000


   2.00000


   2.00000


   2.00000


   2.00000


   2.00000


   2.00000


   2.00000


_  2.00000


   2.00000
VD
00
              .11200   16.07143  2.5331E-01


              .12600   14.28571  2.5839E-01


              .14000   12.85714  2.6095E-01


              .00000      .00000  1.1777E-01


              .01400  142.85710  1.4678E-01


              .02800   71.42857  1.7131E-01
1800.   5.0648E-02


1800.   5.4776E-02


1800.   5.8556E-02


1800.   2.3900E-03


1800.   8.8423E-03


1800.   1.6469E-02
              .04200   47.61905   1.9260E-01   1800.  2.3663E-02
              .05600   35.71428  2.1091E-01   1800.  3.0293E-02
              .07000   28.57143  2.2641E-01


              .08400   23.80952  2.3920E-01
1800.   3.6382E-02
1800.   4.1953E-02
              .09800   20.40816  2.5002E-01   1800.  4.7079E-02
              ,11200   17.85714  2.5870E-01   1800.  5.1789E-02
900.


902.


905.


912.


835.


839.


842.


845.


849.


852.


855.


858.
   2.00000   .12600   15.87301  2.6553E-01   1800.  5.6089E-02    901,


   2.00000   .14000   14.28571  2.7039E-01   1800.  6.0068E-02    903,

-------
I 1 1
I 4 2
.140+ ++ ++ ++ ++ ++ ++ ++ ++ ++
I 4-4- 4-4- 4-4- 4-4- 4-+ ++ 4- 4- 4- +
I ++ 4-+ ++ ++ +4- + +4- 4-4- 4-
4- 4-4- 4-4- ++ ++ ++ ++ ++ ++ 4-
I 4- 4-4- ++ ++ ++ ++ ++ + 4-
I +4- 4-+ +4- 4-4- ++ 4-4- 4-4- 4-4- 4
.120+ ++ ++ ++ ++ ++ ++ ++ ++ + +
1 ++ 4-4- ++ + 4- ++ ++ ++ ++ + +
I ++ + ++ ++ ++ ++ 4-+ ++ +
+ ++ ++ 4-+ + + + ++ +4- +4-+ ++ +
I + ++ ++ ++ ++ + + + ++ ++ +
I + 4-4- 4-4- ++ ++ +4- ++ 4-4- 4-
.100+ ++ + ++ ++ ++ ++ ++ + +
14-4- + +4- 4-+ ++ 4-4- +4- 4-4- 4-
I + 4- +4- 4-4- + + + +4- +4- + 4-
4- 4- 4-4- 4-4- 4-4- 4-4- 4-4- 4-4- 4-4- 4-
N I +4-4-4- 4-4- 4-4- 4-4- 4-4- 4- 4-4-
01 +44-+ +4- +4-4- +4-4- 4- 4- + +
X .080+ ++ ++ ++ ++ + ++ + + + + +
I 4-4- 4-4- 4-4- ++ + + + + + +
P I +4-4-4- 4-4- 4-4- 4-+ +4- 4- +
,_, P 4- 4- 4-4-4- 4-4- 4- 4-4- 4- 4-4-
VO H I + ++ ++ + ++ + + + +
*° 1 4- 4-4- 4-4- 4-4- 4-4- + + + +
.060+ + ++ ++ ++ + ++ + 4-4-4-4-4-
I +4- + + 4-4- +4- 4-4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4-
I 4-+ ++ 4-4- + + 4-4-4- + 4-4-
4- 4-4- ++ ++ + + +
I +4- ++ 4- 4- 4- + +
I ++ + +4- + 4-4-4-4-
.040+ ++ + + 4- + + + + + + + + +
I +4- + + 4-4- ++++++++++++++++++
I + ++ 4- + +
+ + + + + + + +
I 4- 4-4- 4- + + + 4- + + + + +++++++
] 4- + 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4- 4-4- +
.020+ + ++
I 4-4-4-4-4- + + + + +
I +++++++++++++++++++++++++++++++++++++++++++++++++
+
I +
I
000+---------+ 	 + 	 - 	 + _-----«_. + 	 - 	 4- 	 ..-.4----. 	 4- 	
.000 .20 .40 .60 .80 1.00 1.20 1.40
NHOC (PPHC)
I
I
4- 4-4-4-
+ + I
+ ++ 1
4- 4-4-4-
+ I
+ I
4- +
+ I
4-4- I
4-4- +
+ + + I
4-4-4- I

4- + + + 4-4- I
4-4-4-4-j
•f
I
j
+
+ + 4*4- ]
4- 4- + 4- + 4- + + 4- 4- 4- 4- 4- 4- j
4- +4- 4- 4-4- 4-
1
I
4-
I
4-4-4- + 4- + + 4- + 4-4-4-4-4-4- + + + + + + + +I
4-
I
]
4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-4-
4- + + + 4- I
1
4-
4-4-4-4-4-4-4-4-4-4-4-4-4-4-4- + + + + + + + +I
I
4-
4-4-4-4-4-4-4-4-4-4-4- + 4-4-4- + + + + + + + +1
I
4-
+ + 4- + + + + + + + + + +1
I
	 4. 	 _____4-__-_-__--4-
1.60 1.80 2.00

                          EXAMPLE 5 - ISOPLETH OPTION USING MASS AND CREDIT OPTIONS
THE 03   LINES ARE
.06000  .08000  .10000  .12000  .14000  .16000  .18000  .20000  .22000  .24000
.26000

-------
ro
o
o


















N
0
X

P
P
M






















1
I 2
.140+ ++++++
I +++++++
I ++++++
4- ++++++
I 4- 4- 4- 4- 4-4-4-
1 +++++++
.120+ + + + •!
I
I +++++++++
4- +++++++++++++++
I ++++++++++
I ++++++++++
.100+ ++++++++++
I +++++++++++
1 ++++++++++++
+ + + + + + + + + -I
I
I
.080+
I +++++++++++++++
I +++++++++++++++++++
+ +++++++++++++++++
I ++++++++++++++++++++++
I + + + + + + + + + + •(
.060+
I
I
+
1 +++++++++++++++++++++++++++++
I ++++++++++++++++++++++++++++++++++++++++++++++++++++4
.040+
I
I
+
I
I
.020+
I
I
+
I
I
000+---- 	 +- 	 + 	 - 	 •- + --- 	 --+ 	 + 	 + 	 + 	 + 	
.000 .20 .40 .60 .80 1.00 1.20 1.40 1.60
NMOC (PPMC)
I
I
+
I
I
+
I
1
h+++++ +
++++++++I
1
+
I
I
+
I
I
H++++++ +
++++++++I
I
+
I
I
+
I
I- + + + + + + + + + + + + +I
+
1
I
+
I
h+++++++++++++J
+
I
I
+
I
I
+
I
I
+
I
1
+ +•
1.80 2.00

                                          EXAMPLE 5 - ISOPLETH OPTION USING MASS AND CREDIT OPTIONS
                THE N02  LINES ARE
.02000   .03000   .04000   .05000   .06000

-------
                                REFERENCES
Baugues, K.  1987.  Private communications with U.S.  Environmental
     Protection Agency.

Calvert, J. G. (1976), "Hydrocarbon Involvement in Photochemical  Smog
     Formation in Los Angeles Atmosphere," Environ. Sci.  Technol..  Vol.
     10, No. 3, p. 257.

Cline, A. K. (1974), "Sealer and Planar - Valued Curve Fitting Using
     Splines Under Tension," Communication of the Association for
     Computing Machinery. 17(4), pp. 218-220.

Dodge, M. C. (1977), "Effect of Selected Parameters on Predictions of a
     Photochemical Model," EPA-600/3-77-048, U.S. Environmental Protection
     Agency, Research Triangle Park, North Carolina.

EPA (1977), "Uses, Limitations and Technical Basis of Procedures for
     Quantifying Relationships between Photochemical Oxidants and
     Precursors," EPA-450/2-77-021a, U.S. Environmental Protection Agency,
     Research Triangle Park, North Carolina.

EPA (1981), "Guideline for Use of City-Specific EKMA in Preparing 02one
     SIPs," EPA-450/4-80-027, U.S. Environmental Protection Agency,
     Research Triangle Park, North Carolina.

EPA (1984), "Guidelines for Using the Carbon-Bond Mechanism in City-
     Specific EKMA," EPA-450/4-84-005, U.S. Environmental Protection
     Agency, Research Triangle Park, North Carolina.

EPA (1987), "Guideline for Use of City-Specific EKMA in Preparing Post-
     1987 Ozone SIP's," U.S. Environmental Protection Agency, Research
     Triangle Park, North Carolina.

Gear, C. W. (1971), "The Automatic  Integration of Ordinary Differential
     Equations,"  in Communication of the Association for Computing
     Machinery. Vol.  14, No. 3, pp. 176-179.
                                  201

-------
Gery, M. W.t 6. Z. Whitten, and J.  P.  Killus.   1988.   "Development and
     Testing of the Carbon-Bond IV  Mechanism for Urban and  Regional
     Modeling."  U.S. Environmental Protection Agency, Research Triangle
     Park, North Carolina.

Gipson, G. L. (1984), "User's Manual for OZIPM-2:  Ozone Isopleth Plotting
     with Optional Mechanisms/Version 2," EPA-450/4-84-024, U.S.
     Environmental Protection Agency,  Research Triangle Park,  North
     Carolina.

Hogo, H, and G. Z. Whitten (1985),  "Guidelines for Using OZIPM-3 with CBM-
     X or Optional Mechanisms, Volume 1:  Description of the Ozone
     Isopleth Plotting Package, Version 3," Contract No. 68-02-3735, U.S.
     Environmental Protection Agency, Research Triangle Park,  North
     Carolina.

Jeffries, H. E., and K. G. Sexton.   1987.  "Technical Discussion Related
     to the Choice of Photolytic Rates for Carbon Bond Mechanisms in
     OZIPM4/EKMA."  U.S. Environmental Protection Agency, Research
     Triangle Park, North Carolina  (EPA-450/4-87-003).

Jeffries, H. E., K. G. Sexton, and J. R. Arnold.  1987.  "Analysis of
     Hydrocarbon Composition from Ground-Level and Aloft Measurements for
     the Carbon Bond and Carter, Atkinson, and Lurmann Photochemical
     Mechanisms."  University of North Carolina, Chapel Hill, North
     Carolina (Cooperative Agreement CR-813107).

Jeffries, H. E., K. G. Sexton, and  C. N. Salmi (1981), "The Effects of
     Chemistry and Meteorology on Ozone Control Calculations Using Simple
     Trajectory Models and the EKMA Procedure," EPA-450/4-81-034, U.S.
     Environmental Protection Agency, Research Triangle Park, North
     Carolina.

Killus, J. P., and G. Z. Whitten (1984), "Technical Discussions  Relative
     to the Use of Carbon-Bond Mechanism in OZIPM/EKMA," EPA-450/4-84-009,
     Systems Applications, Inc., San Rafael,  California.

Overton, J. H. (1976),  "Users Guide to  EPASIM—A Chemical  Kinetics
     Simulation Program,"  TN-262-1643,  Northrop  Services,  Incorporated,
     Huntsville, Alabama.

Schere, K.  L., and K.  L. Demerjian  (1977),  "Calculation of Selected
     Photolytic Rate Constants over a Diurnal  Range,"  EPA-600/4-77-015,
     U.S. Environmental Protection  Agency,  Research Triangle Park,  North
     Carolina.
                                   202

-------
Sherman, A. H. (1975), "Yale Sparse Matrix Package User's Guide,"  UCID-
     30114, University of California, Livermore,  California.

Spellman, J. W., and A. C. Hindmarsh (1975), "GEARS:   Solution of  Ordinary
     Differential Equations Having a Sparse Jacobian  Matrix,"  UCID-30116,
     University of California, Livermore, California.

Sutcliffe, D. C.  1978.  "Contouring over Rectangular and Skewed
     Rectangular Grids-An Introduction."  Proceedings Mathematicl
     Methods in Computer Graphics and Design. University of Leicester,
     28 September, 1978.

Whitten, G. Z., and H. Hogo, (1978a), "User's Manual  for Kinetics  Model
     and Ozone Isopleth Plotting Package," EPA-600/8-78-014a,  Systems
     Applications, Inc., San Rafael, California.

Whitten, G. Z., and H. Hogo (1978b), "User's Manual for Ozone Isopleth
     Plotting with Optional Mechanism (OZIPM)," SAI No. EF78-30, Systems
     Applications, Inc., San Rafael, California.

Whitten, G. Z., and H. Hogo (1980), "Volume II.  CHEMK:  A Computer
     Modeling Scheme for Chemical Kinetics," EPA-600/3-80-028b, Systems
     Applications, Inc., San Rafael, California.

Whitten, G. Z., J. P. Killus, and H. Hogo  (1980), "Modeling of Simulated
     Photochemical Smog with Kinetic Mechanisms:   Volume I.  Final
     Report," EPA-600/3-80-028a, Systems Applications, Inc., San Rafael,
     California.

Whitten, G. Z., J. P. Killus, and R. G. Johnson (1985),  "Modeling of Auto
     Exhaust Smog Chamber Data for EKMA Development," EPA/600/3-85-025,
     Systems Applications,  Inc., San Rafael, California.
                                  203

-------

-------
       Appendix A




THE CARBON-BOND MECHANISM (CBM-IV)

-------

-------
TABLE A-l.  The Carbon Bond Mechanism-IV.
                                                                                   Reaction Rate Data
Number
  1)
  2)
  3)
  4)
  5)
  6)
  7)
  8)
  9)
 10)
 11)
 12)
 13)
 14)
 15)
 16)
 17)
 18)
 19)
 20)
 21)
 22)
 23)
 24)
 25)
 26)
 27)
 28)
 29)
 30)
 31)
 32)
 33)
 34)
 35)
 36)
 37)
 38)
 39)
 40)
 41)
 42)
 43)
 44)
 45)
 46)
 47)
 48)
 49)
 50)

 51)
                   Reaction
 03
 0
 0
 0
 03
 03
 03

 N03
 N03
 N03
 NO
 NO
 OH

 OH
 HONO
 OH
 OH
 H02
 H02

 OH
 H02
 H02

 OH
 OH
 FORM
FORM
FORM
ALD2
ALD2
ALD2

C203
C203

C203
C203
 N02
 0
 NO
 N02
 N02
 NO
 N02
 03
 03
 010
 010
 OH
 H02
 N03
 NO
 N02
 N02
 N205
 N205
 NO
 N02
 NO
 HONO
 HONO
 HONO
 N02
 HN03
 NO
 N02
 PNA
 PNA
 H02
 H02
 H202
 H202
 CO
 OH
 FORM
 FORM
 0
 N03
 0
 OH
 N03
ALD2
 NO
 N02
 PAN
C203
H02

OH
-hv—>
	>
	>
	>
	>
	>
	>
-hv—>
+ H20	>
      	>
      	>
 —-->
 	>
 	>
 ——>
 	>
 	>
 	>
 —-__>
 -hv—>
              + H20
+ H20
  H20
	>
	>
	>
	>
	>
	_>
-hv—>
—_—>
	>
	>

-hv—>
	>
	>
	>
	>
—-->

	>
NO + 0

N02
NO
N03
N02

0
010
0
2.OOOH
H02
OH
0.89N02 + 0.890 +• 0.11NO
2.00N02
NO   +- N02
        2.C

        2.00N02

        HONO
        OH   -t- NO
        N02
        NO   -t- N02
        HN03
        N03
        OH   + N02
        PNA
              H02
              N02
             + N02
        H202
        2.OOOH
        H02
        H02
        H02  +•
        CO   +•
        CO
                     CO
                     2.00H02
                     H02
                     OH
                      CO
                      CO
       C203
       C203
       C203 +- HN03
       FORM + X02  -t- CO
       N02  + X02  + FORM
       PAN
       C203 -t- N02
       2.00FORM + 2.00X02
       0.79FORM + 0.79X02
       0.790H
       X02  -t- FORM + H02
                  +  2.00H02
                  +•  H02
                           -i- 2.00H02
                           -t- 0.79H02 +•
                                                 Pre-factor   Temp.  Factor  Rate Constant $ 298K
                                                          )  exp((-E/R)/T)    k298
                                                       *EXP(  1175/T)
                                                       *EXP(- 1370/T)

                                                       *EXP(   687/T)
                                                       *EXP(   602/T)
                                                       *EXP(- 2450/T)
                                                8.383  E+04
                                                2.643  E+03
                                                1.375  E-t-04
                                                2.303  E+02
                                                3.233  E+02
                                                1.760  E+02
                                                5.300  E-02
1.147 E+05
3.260
2.344 E-t-03
2.100 E+01
3.390 E+01
1.909 E+04
3.660 E+01
7.849 E-KJ2
1.900 E-06
2.110 E-i-16
2.600 E-05
1.600 E-ll
6.554 E-»-02
1.975 E-01
9.770 E-t-03
1.500 E-05
1.537 E-t-03
7.600
5.482 E+03
1.640 E-t-02
2.876 E-t-15
1.909 E-t-03
8.739 E-t-01
7.690 E-10
1.890 E-01
4.720 E-t-03
3.220 E+02
1.500 E-t-04
4.302 E-t-04
9.300 E-01
1.739 E+04
1.037 E+04
3.700
*EXP( 390/T)

*EXP(- 940/T)
*EXP(- 580/T)

*EXP( 250/T)
*EXP(- 1230/T)
*EXP( 256/T)

*EXP(-10897/T)
*EXP( 530/T)

*EXP( 806/T)



*EXP( 713/T)
*EXP( 1000/T)
*EXP( 240/T)
*EXP( 749/T)
*EXP(-10121/T)
*EXP( 380/T)
*EXP( 1150/T)
*EXP( 5800/T)

*EXP(- 187/T)


*EXP(- 1550/T)

*EXP(- 986/T)
*EXP( 250/T)

                                                7.915 E-t-03  *EXP(    250/T)
                                                1.180 E-04  *EXP(   5500/T)
                                                5.616 E+18  *EXP(-14000/T)
                                                3.700 E-t-03
                                                             9.600 E-t-03
                                                             6.521 E+03
                                                            *EXP(- 1710/T)
  see notes
 4.323 E+06
 2.664 E+01
 1.375 E+04
 2.309 £+03
 2.438 £+03
 4.731 E-02
 5.300 E-02xk1
  see notes
 4.246 £+05
 3.260
 1.000 E+02
 2.999
 3.390 E+01xk1
 4.416 £+04
 5.901 E-01
 1.853 E+03
 1.900 E-06
 2.776
 1.539 E-04
 1.600 E-ll
 9.799 £+03
 1.975 E-Olxk,
 9.770 E+03
 1.500 E-05
 1.682 £+04
 2.179 £+02
 1.227 £+04
 2.025 E+03
 5.115
 6.833 E+03
 4.144 E+03
 2.181 E-01
 1.890 E-01xk39
 2.520 E+03
 3.220 E+02
 1.500 £+04
 see  notes
 see  notes
 2.370 E+02
 9.300 E-01
 6.360 E+02
 2.400 £+04
 3.700
 see  notes
 1.831  E+04
 1.223  E+04
 2.220  £-02
 3.700  E+03

9.600  £+03
 2.100  £+01
                                                                                                        (Continued)

-------
TABLE A-l.  (Continued)
                                                                                   Reaction Rate  Data
Number
Reaction1
Pre-factor
Temp. Factor  Rate Constant @ 298K
exp((-E/R)/T)   kog,  '—-n-*--1*
cp\
°'J
c^
3j;
54\
an;
cc\
OOj
Cg\
3O)
57\
-" J
CQ\
3°)
CQ\
3»j
60\
£1 \
01)
62^
QC.)
63\
DJ;
f.A\
01;
fi5\
oa;
££\
67\
o/ ;
CQ\
69)
jr\\
/\j)
71\
' AJ
72^
1 *)
73\
1 ^1
74)
75\
73;
7g\
10)
n\
i ' >
7O\
/o)
70 \
•'I
QQ\
Q1 \
ai)
a2\
a*l
PAR


pop
n
OH
03
unq
0
DH
03
OH
TO?

nw
CRES
rpn
OPEN
OPEN
OH
OH
n
HH
n-i
un->
YQ2
VQ2
YO?N


+ OH
pnp
ROR
+ NO?
+ OLE
+ OLE
+ 01 F
+ OIF
+ FTH
-t- FTH
+ ETH
+ TOL
+ NO
TO?
+ (-RFC
+ N03
+ NO?
OPEN
-I- OH
+ 03
+ XYL
+ MGLY
MGLY
+ ISOP
•4. i^np
+ TSOP
+ TSOP
4- NO
+ yo?
+ wn
up
















--___>

-hv— >



-hv — >








0 87X02
0.11ALD2
i ifiALD?
0.04X02N
HO?

0 61ALD2
0.30CO
0.22PAR
FORM
H02
Ocnfll D?
0.44H02
- PAR
0 Q1X02
0.09X02N
FORM
1.70H02
X02
0.22ALD2
FORM
0 08X02
0.56T02
OQflNfi?
rpcc
OdOfRO
0.300PEN
CRO

C203
xo?
C203
0 O^ALD?
0.03X02
0.76H02
0 70H02
0.80MGLY
X02
C203
0 fif>H02
0.50X02
0.90PAR
vn?
0.40MGLY
0.20AL02
FORM
0.20MGLY
0.44H02
Yfl?N
NO?


NR

+ 0 13X02N
+ 0.76ROR
+ 0 96X0?
+ 0.02ROR

+ 0 38H02
+ 0.20FORM
+ 0.200H
+ ALD2
- PAR
+ 0 74FORM
+ 0.22X02
+ FORM
+ N02
+ 0 70X02
+ 0.300H
+ 1 56FORM
+ 0 42CO
+ 0 36CRES
+ 0 90H02
+ H02
+ 0 60X0?
+ HN03

+ H02
+ ? ooco
+ FORM
+ 0 62C203
+ 0.69CO
+ 0.20MGLY
+ 0 50X02
+ 1.10PAR
+ C203
+ H02
+ 0 SOALD2
+ 0.50CO
+ FORM
+ 0.20C203
+ 0.13X02N
+ 0 40AI D?
+ 0.10PAR
+ 0.100H





+ 0 11H02 +
- 0.11PAR
+ n QdHn? +
- 2.10PAR

+ 0 28X02 +
+ 0.02X02N +
+ X02 +
+ o T?ro +
+ 0.100H
+ ALD2 +
- PAR
+ CO +
-*• Hfl? 4-
+ 0 12H02
+ 0 44H02 +
+ 0 900PEN

+ 0 60H02 +


+ CO
+ 2 OOH02 +
+ 0 70FORM +
+ 0.080H +
+ 0 20CRES +
+ 0.30T02
+ CO
+ 0 S50LE +
+ 0.45ETH +
+ 0 67HO? +
+ l.OOETH +
+ 0 "WTH +
+ 0.06CO +






1.203 E+03
6.250 E+16
9 545 E+04
? 200 F+04

1.756 E+04
7.740 E+03
2.104 E+01
1.135 E+01
1.540 E+04
3.000 E+03
1 856 E+01

3.106 E+03
1 200 E+04
2 500 E+0?

6.100 E+04
3 250 E+04
? 000 F+04
8.400
4.400 E+04
8.030 E-02
2.453 E+04
2 600 E+04
8.960
2.700 E+04
1.420 E+05
1.800 E-02
4 700 F+0?
1 200 E+04
2 550 E+Q1
1 000 E+03
1 000



*EXP(-


*EXP(-
*EXP(
*EXP(-

*EXP(-
*EXP(
*cvp/_

*EXP(






*EXP(-
*EXP(





*FXP/





8000/T)


324/T)
504/T)
2105/T)

792/T)
411/T)
2633/T^

322/T)






500/T)
116/T)





1 3QQ/T\




1.203
1.371
9 545
9 POO

5.920
4.200
1.800
1.135
1.080
1.192
2 700

9.150
1 ?00
? 500

6.100
3 250
? 000
8.400
4.400
1.500
3.620
2 600
8.960
2.700
1.420
1.800
47fm
1 ?00
? 000
1 000
1 000


E+03
E+05
F+04
F+Od

E+03
E+04
E-02
E+01
E+03
E+04
E-03

E+03
F+fld
F+fl?

E+04
E+04
F-t/ld
xk38
E+04
E-02
E+04
E+04
*k38
E+04
E+05
E-02
F-4-TIP
E+04
E+fH
F+O-J


                                                                                                       (Continued)

-------
TABLE A-l  (continued).

Notes:

 1.  Pressure dependent values for M, 02 and CH4 are Included 1n the rate
     constant data (see text).

        (M) = 1 x 106 ppm, [02] = 2.095 x 105 ppm, and
        [CH4] = 1.85 ppm.

     The symbols hv 1n the reaction listing indicate photolysis reactions
     with rates dependent on zenith angle and solar irradiation.  The
     basis for these rates is discussed in Section 4.
 2.  Chemical species in the CBM-IV are:

     	Species Name	             Representation

        Nitric Oxide                                            NO
        Nitrogen Dioxide                                        N02
        Nitrogen Trioxide  (nitrate radical)                     N03
        Dinitrogen Pentoxide                                    N205
        Nitrous Acid                                            HONO
        Nitric Acid                                             HN03
        Peroxynitric acid  (H02N02)                              PNA
        Oxygen Atom (singlet)                                   01D
        Oxygen Atom (triplet)                                   0
        Hydroxyl Radical                                        OH
        Water                                                   H20
        Ozone                                                   03
        Hydroperoxy Radical                                     H02
        Hydrogen Peroxide                                       H202
        Carbon Monoxide                                         CO
        Formaldehyde (CH2=0)                                    FORM
        High Molecular Weight Aldehydes  (RCHO, R>H)             ALD2
        Peroxyacyl Radical  (CH3C(0)00*)                         C203
        Peroxyacyl Nitrate (CH3C(0)OON02)                       PAN
        Paraffin Carbon Bond  (C-C)                              PAR
        Secondary Organic  Oxy Radical                           ROR
        Olefinic Carbon Bond  (C=C)                              OLE
        Ethene  (CH2=CH2)                                        ETH
        Toluene  (C6H5-CH3)                                      TOL
        Cresol  and higher  molecular weight Phenols              CRES

-------
TALBE A-l  (concluded).

     	Species Name	             Representation

        Toluene-Hydroxyl Radical Adduct                         T02
        Methylphenoxy Radical                                   CRO
        High Molecular Weight Aromatic Oxidation
                               Ring Fragment                    OPEN
        Xylene (C6H4-(CH3)2)                                    XYL
        Methylglyoxal (CH3C(0)C(0)H)                            MGLY
        Isoprene                                                ISOP
        NO-to-N02 operation                                     X02
        NO-to-Nitrate Operation                                 X02N
        Nonreactive Carbon                                      NR	

                TOTAL =                                          34

-------
                  Appendix  B



CBM-IV CARBON BOND GROUPS FOR ORGANIC SPECIES

-------

-------
TABLE B-l.  Molecular weights of molecules
(in alphabetical order).
SAROAD
Code
43814
43820
43813
99013
45225
45208
99016
45207
43218
46201
98104
43268
98111
98113
98005
43245
98037
43267
43224
43312
43269
43296
43276
98033
43299
43291
43280
43279
43234
98001
43274
98054
98055
43277
43271
43278
98110
43308
98108
98051
43311
Chemical Name
1,1,1-TRICHLOROETHANE
1,1,2-TRICHLOROETHANE
1.1-DICHLOROETHANE
1,1-DICHLOROETHENE
1,2,3-TRIMETHYLBENZENE
1,2,4-TRIMETHYLBENZENE
1.2-DICHLOROPROPANE
1,3,5-TRIMETHYLBEMZENE
1,3-BUTADIENE
1,4-DIOXANE
1-CHLOROBUTANE
1-DECENE
l-ETHOXY-2-PROPANOL
1-HEPTANOL
1-HEPTENE
1-HEXENE
1-METHYLCYCLOHEXANE
1-NONENE
1-PENTENE
1-T-2-C-4-TM-CYCLOPENTANE
1-UNDECENE
2,2,3-TRIMETHYLPENTANE
2,2,4-TRIMETHYLPENTANE
2,2,5-TRIMETHYLHEXANE
2,2,5-TRIMETHYLPENTANE
2,2-DIMETHYLBUTANE
2,3,3-TRIMETHYLPENTANE
2,3,4-TRIMETHYLPENTANE
2,3-DIMETHYL-l-BUTENE
2,3-DIMETHYLBUTANE
2,3-DIMETHYLPENTANE
2,4,4-TRIMETHYL-l-PENTENE
2,4,4-TRIMETHYL-2-PENTENE
2,4-DIMETHYLHEXANE
2,4-OIMETHYLPENTANE
2,5-OIMETHYLHEXANE
2-(2-BUTOXYETHOXY)-ETHANOL
2-BUTYLETHANOL
2-BUTYLTETRAHYDROFURAN
2-CHLOROTOLUENE
2-ETHOXYETHANOL
Molecular
Weight
133.42
131.66
98.97
96.95
120.19
120.19
112.99
120.19
54.09
88.12
92.57
140.27
104.15
116.21
98.18
84.16
96.17
127.05
70.13
112.23
154.30
114.23
114.22
128.26
114.23
86.17
114.22
114.22
84.16
86.17
100.20
112.22
112.22
114.22
100.20
114.22
162.18
118.17
128.19
126.59
90.12

-------
TABLE B-l.  (Continued)
SAROAD
Code
43452
98002
98112
43310
43229
43225
98040
43228
98004
98076
43275
98032
98105
99021
98041
43230
43223
43211
43270
43298
43295
43293
43297
98042
45221
98025
98097
43503
43404
43551
43702
43206
43505
43704
98078
98085
99001
98015
98020
98026
45201
Chemical Name
2-ETHOXYETHYL ACETATE
2-ETHYL-l-BUTENE
2-ETHYL-l-HEXANOL
2-METHOXYETHANOL
2-METHYL PENTANE
2-METHYL-l-BUTENE
2-METHYL-l-PENTENE
2-METHYL-2-BUTENE
2-METHYL-2-PENTENE
2-METHYL-3-HEXANONE
2-METHYLHEXANE
3,5,5-TRIMETHYLHEXANE
3- (CHLOROMETHYL) -HEPTANE
3-CARENE
3-HEPTENE
3-METHYL PENTANE
3-METHYL-l-BUTENE
3-METHYL-l-PENTENE
3-METHYL-T-2-PENTENE
3-METHYLHEPTANE
3-METHYLHEXANE
4-METHYL-T-2-PENTENE
4-METHYLHEPTANE
4-NONENE
A-METHYLSTYRENE
A-PINENE
A-TERPINEOL
ACETALEHYDE
ACETIC ACID
ACETONE
ACETONITRILE
ACETYLENE
ACROLEIN (ACRYLIC ALDHYDE)
ACRYLONITRILE
ALKENE KETONE
ALKYL SUSTITUTED CYCLOHEXANE
ALLYL CHLORIDE
ANTHRACENE
B-METHYLSTYRENE
B-PINENE
BENZENE
Molecular
Weight
132.00
84.16
130.23
76.09
86.17
70.13
84.16
70.13
84.16
114.19
100.20
128.26
148.68
136.23
98.19
86.17
70.13
84.16
84.16
114.23
100.20
84.16
114.23
127.05
118.15
136.24
154.24
44.05
60.05
58.08
41.05
26.04
56.06
53.06
72.10
132.21
76.53
178.22
118.15
136.24
78.11

-------
TABLE B-l.  (Continued)
SAROAD
Code
45402
98024
99017
99019
98080
43213
98074
43510
98035
43266
98003
43115
43116
43117
98050
98039
98086
98084
98064
43511
98068
98065
98069
98066
98070
98073
43512
98067
98075
98071
98095
43289
98072
98093
43294
43513
43290
98049
98038
98096
Chemical Name
BENZOIC ACID
BENZYL CHLORIDE
BROMODICHLOROMETHANE
BROMOFORM
BUTANDIOL
BUTENE
BUTYL CELLOSOLVE
BUTYRALDEHYDE
C-2-HEXENE
C-2-OCTENE
C-3-HEXENE
C-7 CYCLOPARAFFINS
C-8 CYCLOPARAFFINS
C-9 CYCLOPARAFFINS
CIO AROMATICS
CIO OLEFINS
C2 ALKYL DECALIN
C2 ALKYL INDAN
C2 CYCLOHEXANE
C3 ALDEHYDE
C3 ALKYL CYCLOHEXANE
C3 CYCLOHEXANE
C4 ALKYL CYCLOHEXANE
C4 CYCLOHEXANE
C4 SUBSTITUTED CYCLOHEXANE
C4 SUBSTITUTED CYCLOHEXANONE
C5 ALDEHYDE
C5 CYCLOHEXANE
C5 ESTER
C5 SUBSTITUTED CYCLOHEXANE
C6 ALDEHYDE
C6 OLEFINS
C6 SUBSTITUTED CYCLOHEXANE
C7 ESTER
C7-OLEFINS
C8 ALDEHYDE
C8 OLEFINS
C9 AROMATICS
C9 OLEFINS
CARBITOL
Molecular
Weight
122.13
126.56
163.82
252.77
90.12
56.10
118.17
72.12
84.16
112.22
84.16
98.19
112.23
126.26
134.22
140.27
166.27
146.23
112.22
58.08
126.24
126.24
140.27
140.27
142.28
154.26
86.14
154.30
130.19
154.30
100.17
84.16
170.32
158.24
98.18
128.21
112.23
120.20
127.05
134.17

-------
TABLE B-l.  (Continued)
SAROAD
Code
98030
43807
43804
98031
98087
98088
43443
99020
43825
43830
43803
43827
99003
43826
43217
43227
98019
. 43248
43264
43273
43242
43292
43207
98027
43320
99015
98107
43823
43802
43828
98062
98018
43450
98059
45103
98091
98012
98017
43287
43285
99006
Chemical Name
CARBON SULFIOE
CARBON TETRABROMIDE
CARBON TETRACHLORIDE
CARBONYL SULFIDE
CARVOMENTHOL
CARVONE
CELLOSOLVE ACETATE
CHLORODIBROMOMETHANE
CHLORODIFLUOROMETHANE (F-22)
CHLOROFLUOROHYDROCARBONS
CHLOROFORM
CHLOROPENTAFLUOROETHANE(F-llS)
CHLOROPRENE
CHLOROTRIFLUOROMETHANE (F-13)
CIS-2-BUTENE
CIS-2-PENTENE
CRYOFLOURANE (F 114)
CYCLOHEXANE
CYCLOHEXANONE
CYCLOHEXENE
CYCLOPENTANE
CYCLOPENTENE
CYCLOPROPANE
D-LIMONENE
DIACETONE ALCOHOL
DIBENZOFURAN
DIBUTYL ETHER
DICHLORODIFLOUROMETHANE (F-12)
DICHLOROMETHANE
DICHLOROTETRAFLUOROETHANE/114
OIETHYLCYCLOHEXANE
DIMETHYL ETHER
DIMETHYL FORMAMIDE
DIMETHYLCYCLOHEXANE
DIMETHYLETHYLBENZENE
DIMETHYLHEPTANE
DIMETHYLNAPHTHALENE
DM-2,3,DH-1H-INDENE
DOCOSANE
EICOSANE
EPICHLOROHYDRIN
Molecular
Weight
76.14
331.67
153.84
60.08
156.27
150.22
132.00
208.27
86.47
118.00
119.39
154.47
88.54
104.46
56.10
70.13
170.93
84.16
98.15
82.14
70.14
68.11
42.08
136.24
116.16
168.18
130.23
120.91
84.94
170.92
140.27
46.07
73.09
112.12
134.21
128.26
156.22
146.23
. 310.59
282.54
92.53

-------
TABLE B-l.  (Continued)
SAROAD
Code
43202
43433
43438
43302
43812
43351
98106
43219
43721
45203
43288
98061
98057
43203
99014
43815
43370
43601
98082
98011
43502
43368
43367
43286
43282
43232
98077
99007
43281
43231
43371
98044
98048
98115
43214
43446
43306
43451
98047
43215
98036
Chemical Name
ETHANE
ETHYL ACETATE
ETHYL ACRYLATE
ETHYL ALCOHOL
ETHYL CHLORIDE
ETHYL ETHER
ETHYL ISOPROPYL ETHER
ETHYLACETYLENE
ETHYLAMINE
ETHYLBENZENE
ETHYLCYCLOHEXANE
ETHYLCYCLOHEXANE
ETHYLCYCLOPENTANE
ETHYLENE
ETHYLENE DIBROMIDE
ETHYLENE DICHLORIDE
ETHYLENE GLYCOL
ETHYLENE OXIDE
ETHYLHEPTENE
ETHYLNAPHTHALENE
FORMALDEHYDE
GLYCOL
GLYCOL ETHER
HENEICOSANE
HEPTADECANE
HEPTANE
HEPTANONE
HEXACHLOROCYCLOPENTADIENE
HEXADECANE
HEXANE
HEXYLENE GLYCOL
INDAN
INDENE
ISOAMYL ISOBUTYRATE
ISOBUTANE
ISOBUTYL ACETATE
ISOBUTYL ALCOHOL
ISOBUTYL ISOBUTYRATE
ISOBUTYLBENZENE
ISOBUTYLENE
ISOBUTYRALDEHYDE
Molecular
Weight
30.07
88.10
100.11
46.07
64.52
74.12
88.15
54.09
45.09
106.16
112.23
112.22
98.19
28.05
187.88
99.00
62.07
44.05
127.05
156.22
30.03
62.07
62.07
296.57
240.46
100.20
114.18
272.77
226.44
86.17
118.18
118.18
116.16
158.24
58.12
116.16
74.12
144.21
134.22
56.10
72.11

-------
TABLE B-l.  (Continued)
SAROAD
Code
43120
45105
43109
45106
43112
45104
43106
43105
43108
43107
43114
43122
43121
43113
43111
43110
45102
43243
43444
43304
98043
98089
98056
43119
98022
98045
45212
45205
99008
43201
43432
43301
43445
43561
43819
43801
43552
98090
43560
98114
43559
Chemical Name
ISOMERS OF BUTENE
ISOMERS OF BUTYLBENZENE
ISOMERS OF DECANE
ISOMERS OF DIETHYLBENZENE
ISOMERS OF DODECANE
ISOMERS OF ETHYLTOLUENE
ISOMERS OF HEPTANE
ISOMERS OF HEXANE
ISOMERS OF NONANE
ISOMERS OF OCTANE
ISOMERS OF PENTADECANE
ISOMERS OF PENTANE
ISOMERS OF PENTENE
ISOMERS OF TETRADECANE
ISOMERS OF TRIDECANE
ISOMERS OF UNDECANE
ISOMERS OF XYLENE
ISOPRENE
ISOPROPYL ACETATE
ISOPROPYL ALCOHOL
ISOPROPYLBENZENE (CUMENE)
ISOPULEGONE
ISOVALERALDEHYDE
LACTOL SPIRITS
M-CRESOL (3-M-BENZENOL)
M-DIETHYLBENZENE
M-ETHYLTOLUENE
M-XYLENE
MALEIC ANHYDRIDE
METHANE
METHYL ACETATE
METHYL ALCOHOL
METHYL AMYL ACETATE
METHYL AMYL KETONE
METHYL BROMIDE
METHYL CHLORIDE
METHYL ETHYL KETONE
METHYL HEPTENE
METHYL ISOBUTYL KETONE
METHYL ISOBUTYRATE
METHYL N-BUTYL KETONE
Molecular
Weight
56.10
134.21
142.28
134.21
170.33
120.19
100.20
86.17
128.25
114.23
212.41
72.15
70.13
198.38
184.36
156.30
106.16
68.13
104.00
60.09
120.20
154.26
86.14
114.23
110.16
134.22
120.19
106.16
98.06
16.04
74.08
32.04
140.00
114.19
94.95
50.49
72.10
112.22
100.16
102.13
100.16

-------
TABLE B-l.  (Continued)
SAROAD
Code
43209
98016
43261
43262
43272
43805
98010
45234
43118
45801
43212
43435
43305
43238
43255
43260
43220
98063
43303
45209
43259
43258
45101
98046
99009
99010
43284
43235
98021
45211
45204
43283
43233
43265
98023
45807
45206
98094
43817
45300
43850
Chemical Name
METHYLACETYLENE
METHYLANTHRACENE
METHYLCYCLOHEXANE
METHYLCYCLOPENTANE
METHYLCYCLOPENTENE
METHYLENE BROMIDE
METHYLNAPHTHALENE
METHYLPROPYLBENZENE
MINERAL SPIRITS
MONOCHLOROBENZENE
N-BUTANE
N-BUTYL ACETATE
N-BUTYL ALCOHOL
N-DECANE
N-DODECANE
N-PENTADECANE
N-PENTANE
N-PENTYLCYCLOHEXANE
N-PROPYL ALCOHOL
N-PROPYLBENZENE
N-TETRADECANE
N-TRIDECANE
NAPHTHA
NAPHTHALENE
NITROBENZENE
NITROSOMORPHOLINE
NONADECANE
NONANE
0-CRESOL (2-M-BENZENOL)
0-ETHYLTOLUENE
0-XYLENE
OCTADECANE
OCTANE
OCTENE
P-CRESOL (4-M-BENZENOL)
P-DICHLOROBENZENE
P-XYLENE
PENTYL ALCOHOL
PERCHLOROETHYLENE
PHENOLS
PHOSGENE (CCL20)
Molecular
Weight
40.06
192.25
85.16
84.16
82.14
173.85
142.19
134.21
114.23
112.56
58.12
116.16
74.12
142.28
170.33
212.41
72.15
154.30
60.09
120.19
198.38
184.36
114.23
128.19
123.11
116.11
268.51
128.25
110.16
120.19
106.16
254.49
114.23
112.21
110.16
147.01
106.16
88.15
165.85
94.11
98.92

-------
TABLE B-l.  (Concluded)
SAROAD
Code
98028
43208
43204
43504
43434
45108
98109
43205
43369
43602
98013
45216
45220
98116
98117
98034
98052
43123
98079
43309
45215
43390
45232
45202
99018
43216
43226
45233
43824
43811
43821
43740
45107
98060
98058
98083
43822
98014
43241
43860
45401
Chemical Name
PHTHALIC ANAHYDRIDE
PROPADIENE
PROPANE
PROPRIONALDEHYDE
PROPYL ACETATE
PROPYLBENZENE
PROPYLCYCLOHEXANONE
PROPYLENE
PROPYLENE GLYCOL
PROPYLENE OXIDE
PROPYLNAPHTHALENE
SEC-BUTYLBENZENE
STYRENE
SUBSTITUTED C7 ESTER (C12)
SUBSTITUTED C9 ESTER (C12)
T-2-HEXENE
T-BUTYLBENZENE
TERPENES
TERPINENE
TERT-BUTYL ALCOHOL
TERT-BUTYLBENZENE
TETRAHYDROFURAN
TETRAMETHYLBENZENE
TOLUENE
TRANS-1.2-DICHLOROETHENE
TRANS-2-BUTENE
TRANS-2-PENTENE
TRI/TETRAALKYL BENZENE
TRICHLOROETHYLENE
TRICHLOROFLOUROMETHANE
TRICHLOROTRIFLOUROETHANE
TRIMETHYL AMINE
TRIMETHYLBENZENE
TRIMETHYLCYCLOHEXANE
TRIMETHYLCYCLOPENTANE
TRIMETHYLDECENE
TRIMETHYLFLUOROSILANE
TRIMETHYLNAPHTHALENE
UNDECANE
VINYL CHLORIDE
XYLENE BASE ACIDS
Molecular
Weight
148.00
40.06
44.09
58.08
102.13
120.19
140.23
42.08
76.09
58.08
170.25
134.21
104.14
211.19
218.24
84.16
134.22
136.24
136.23
74.12
134.21
72.10
134.21
92.13
96.95
56.10
70.13
148.23
131.40
137.38
187.38
59.11
120.19
129.27
112.16
182.35
92.00
170.25
156.30
62.50
230.00

-------
TABLE B-2.  Species profiles by bond groups for CBM-IV.
SAROAO
Code
43814
43820
43813
99013
45225
45208
99016
45207
43218
46201
98104
43268
98111
98113
98005
43245
98037
43267
43224
43312
43269
Chemical Name
1,1,1-TRICHLOROETHANE
1,1,2-TRICHLOROETHANE
1,1-DICHLOROETHANE
1,1-DICHLOROETHENE
1,2,3-TRIMETHYLBENZENE
1,2,4-TRIMETHYLBENZENE
1,2-DICHLOROPROPANE
1,3,5-TRIMETHYLBENZENE
1,3-BUTADIENE
1,4-DIOXANE
1-CHLOROBUTANE
1-DECENE
l-ETHOXY-2-PROPANOL
1-HEPTANOL
1-HEPTENE
1-HEXENE
1-METHYLCYCLOHEXANE
1-NONENE
1-PENTENE
1-T-2-C-4-TM-CYCLOPENTANE
1-UNDECENE
OLE

—
—
—
—
—
—
—
2
1
—
1
—
—
1
1
—
1
1
—
1
PAR TOL XYL FORM ALD2 ETH

—
—
1
1 1
1 1
2
1 — 1
—
_ _1
4.
4
8
3 __ „ __ l
7
5
4
7
7
3
8
g
I SOP NR
2
2
2
—
—
—
1
—
—
—
—
—
—
—
—
—
—
—
—
—
— —

-------
TABLE B-2.  (Continued)
SAROAD
Code
43296
43276
98033
43299
43291
43280
43279
43234
98001
43274
98054
98055
43277
43271
43278
98110
43308
98108
98051
43311
43452
98002
Chemical Name
2,2,3-TRIMETHYLPENTANE
2,2,4-TRIMETHYLPENTANE
2,2,5-TRIMETHYLHEXANE
2,2,5-TRIMETHYLPENTANE
2,2-DIMETHYLBUTANE
2,3,3-TRIMETHYLPENTANE
2,3,4-TRIMETHYLPENTANE
2,3-DIMETHYL-l-BUTENE
2,3-DIMETHYLBUTANE
2,3-DIMETHYLPENTANE
2,4,4-TRIMETHYL-l-PENTENE
2.4.4-TRIMETHYL-2-PENTENE
2,4-DIMETHYLHEXANE
2,4-DIMETHYLPENTANE
2,5-DIMETHYLHEXANE
2- (2-BUTOXYETHOXY) -ETHANOL
2-BUTYLETHANOL
2-BUTYLTETRAHYDROFURAN
2-CHLOROTOLUENE
2-ETHOXYETHANOL
2-ETHOXYETHYL ACETATE
2-ETHYL-l-BUTENE
OLE PAR TOL
8
8
9
8
6
8
8
1 4
6
7
1 6
4
8
7
8
6
6
6
1
2
4
5
XYL FORM ALD2 ETH

—
—
— .
—
__
—
—
—
__
—
2
—
—
—
1
__
1
__
i
1
1
1
ISOP NR

—
—
—
—
—
—
—
—
—
—
—
—
—
—
—
— __
— —
—
__
—
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
98112
43310
43229
43225
98040
43228
98004
98076
43275
98032
98105
99021
98041
43230
43223
43211
43270
43298
43295
43293
43297
98042
Chemical Name
2-ETHYL-l-HEXANOL
2-METHOXYETHANOL
2-METHYL PENTANE
2-METHYL-l-BUTENE
2-METHYL-l-PENTENE
2-METHYL-2-BUTENE
2-METHYL-2-PENTENE
2-METHYL-3-HEXANONE
2-METHYLHEXANE
3,5,5-TRIMETHYLHEXANE
3- (CHLOROMETHYL) -HEPTANE
3-CARENE
3-HEPTENE
3-METHYL PENTANE
3-METHYL-l-BUTENE
3-METHYL-l-PENTENE
3-METHYL-T-2-PENTENE
3-METHYLHEPTANE
3-METHYLHEXANE
4-METHYL-T-2-PENTENE
4-METHYLHEPTANE
4-NONENE
OLE

—
—
1
—
_-
—
—
—
—
—
2
--
—
1
1
—
—
—
—
—
—
PAR TOL XYL
8
1
6
3
5
3
4
7
7
9
8
6
3
6
3
4
4
8
7
2
8
5
FORM ALD2 ETH

1
__ — —
__ — —
1
1
1
—
—
—
—
— — —
2
—
—
—
1
— — —
__
2
— — —
2
ISOP NR

— —
— —
— —
—
— —
—
—
—
—
—
—
__
—
—
—
—
—
—
—
—
—

-------
TABLE B-2.  (Continued)
SAROAO
Code
45221
98025
98097
43503
43404
43551
43702
43206
43505
43704
98078
98085
99001
98015
98020
98026
45201
45402
98024
99017
99019
98080
Chemical Name
A-METHYLSTYRENE
A-PINENE
A-TERPINEOL
ACETALEHYDE
ACETIC ACID
ACETONE
ACETONITRILE
ACETYLENE
ACROLEIN (ACRYLIC ALDHYDE)
ACRYLONITRILE
ALKENE KETONE
ALKYL SUSTITUTED CYCLOHEXANE
ALLYL CHLORIDE
ANTHRACENE
B-METHYLSTYRENE
B-PINENE
BENZENE
BENZOIC ACID
BENZYL CHLORIDE
BROMODICHLOROMETHANE
BROMOFORM
BUTANDIOL
OLE

0.5
1
—
—
—
__
--
1
1
1
—
1
—
—
1
—
—
—
—
—
—
PAR
1
6
6
—
1
3
1
1
—
1
2
9.5
1
6
--
8
1
--
--
--
--
4
TOL
1
—
—
—
—
—
—
—
—
—
—
—
—
—
1
—
—
1
1
—
—
—
XYL FORM ALD2 ETH
1
1.5
1
1
— —
— — — —
__ — — —
__
1
— — —
__ — — —
__
—
1
1
— —
— — — —
__
— — _-
__
— —
—
ISOP NR

— —
—
—
1
— —
1
1
—
—
— —
—
__
— —
—
—
5
— __
— __
1
1
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
43213
98074
43510
98035
43266
98003
43115
43116
43117
98050
98039
98086
98084
98064
435il
98068
98065
98069
98066 .
98070
98073
43512
Chemical Name
BUTENE
BUTYL CELLOSOLVE
BUTYRALDEHYDE
C-2-HEXENE
C-2-OCTENE
C-3-HEXENE
C-7 CYCLOPARAFFINS
C-8 CYCLOPARAFFINS
C-9 CYCLOPARAFFINS
CIO AROMATICS
CIO OLEFINS
C2 ALKYL DECALIN
C2 ALKYL INDAN
C2 CYCLOHEXANE
C3 ALDEHYDE
C3 ALKYL CYCLOHEXANE
C3 CYCLOHEXANE
C4 ALKYL CYCLOHEXANE
C4 CYCLOHEXANE
C4 SUBSTITUTED CYCLOHEXANE
C4 SUBSTITUTED CYCLOHEXANONE
C5 ALDEHYDE
OLE PAR TOL
1 2
4
2
2
4
1 4
7
8
g
3 1
1 8
12
4 1
8
1
9
9
10
10
10
10
3
XYL FORM ALD2 ETH

1
1
2
2
— — — —
__
__ — — —
—
__ — — —
__
—
__
— — — —
1
— — — —
— — — —
__
__
— — — —
— — — —
i
X
I SOP NR

—
—
—
—
__ —
—
—
—
— —
—
—
—
— —
—
—
—
—
—
—
—
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
98067
98075
98071
98095
43289
98072
98093
43294
43513
43290
98049
98038
98096
98030
43807
43804
98031
98087
98088
43443
99020
43825
Chemical Name
C5 CYCLOHEXANE
C5 ESTER
C5 SUBSTITUTED CYCLOHEXANE
C6 ALDEHYDE
C6 OLEFINS
C6 SUBSTITUTED CYCLOHEXANE
C7 ESTER
C7-OLEFINS
C8 ALDEHYDE
C8 OLEFINS
C9 AROMATICS
C9 OLEFINS
CARBITOL
CARBON SULFIDE
CARBON TETRABROMIDE
CARBON TETRACHLORIDE
CARBONYL SULFIDE
CARVOMENTHOL
CARVONE
CELLOSOLVE ACETATE
CHLORODIBROMOMETHANE
CHLORODIFLUOROMETHANE (F-22)
OLE

--
—
—
1
-_
—
1
—
1
--
1
—
—
—
—
—
2
2
—
—
—
PAR TOL
11
7
11
4
4
12
9
5
6
6
2 1
7
2
1
—
— __
— —
6
6
3
—
__
XYL FORM ALD2 ETH

__ __ — —
— — __ —
1
__
— — — —
— — — —
— — — —
1
__
— __ — —
— — — -_
2
— — — —
__
__
__ —
— —
__
1
__
—
ISOP NR

__ —
—
—
—
—
—
—
—
—
—
—
—
—
I
1
1
—
—
1
1
1

-------
TABLE B-2.  (Continued)
SAROAO
Code
43830
43803
43827
99003
43826
43217
43227
98019
43248
43264
43273
43242
43292
43207
98027
43320
99015
98107
43823
43802
43828
98062
Chemical Name
CHLOROFLUOROHYDROCARBONS
CHLOROFORM
CHLOROPENTAFLUOROETHANE(F-115)
CHLOROPRENE
CHLOROTRIFLUOROMETHANE (F-13)
CIS-2-BUTENE
CIS-2-PENTENE
CRYOFLOURANE (F 114)
CYCLOHEXANE
CYCLOHEXANONE
CYCLOHEXENE
CYCLOPENTANE
CYCLOPENTENE
CYCLOPROPANE
D-LIMONENE
DIACETONE ALCOHOL
DIBENZOFURAN
DIBUTYL ETHER
DICHLORODIFLOUROMETHANE (F-12)
DICHLOROMETHANE
DICHLOROTETRAFLUOROETHANE/114
DIETHYLCYCLOHEXANE
OLE

—
—
2
—
__
__
—
—
—
1
—
1
—
1
—
—
—
—
—
—
_ _
PAR TOL

--
—
—
—
— —
1
__
6
6
4
5
3
3
4
4
2 2
6
—
— —
—
10
XYL FORM ALD2 ETH

— — — —
—
—
—
9
™ "" ™" t, •••
•)
L. •••
—
—
—
__
__
—
—
2
1 __
__
1
—
__
—
__
ISOP NR
1
1
2
—
1
— —
— —
2
—
—
—
—
—
—
—
—
—
—
1
1
2
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
98018
43450
98059
45103
98091
98012
98017
43287
43285
99006
43202
43433
43438
43302
43812
43351
98106
43219
43721
45203
43288
98061
Chemical Name
DIMETHYL ETHER
DIMETHYL FORMAMIDE
DIMETHYLCYCLOHEXANE
DIMETHYLETHYLBENZENE
DIMETHYLHEPTANE
DIMETHYLNAPHTHALENE
DM-2.3.DH-1H-INDENE
DOCOSANE
EICOSANE
EPICHLOROHYDRIN
ETHANE
ETHYL ACETATE
ETHYL ACRYLATE
ETHYL ALCOHOL
ETHYL CHLORIDE
ETHYL ETHER
ETHYL ISOPROPYL ETHER
ETHYLACETYLENE
ETHYLAMINE
ETHYLBENZENE
ETHYLCYCLOHEXANE
ETHYLCYCLOHEXANE
OLE PAR TOL XYL FORM ALD2 ETH
2
— — __ — __ — —
8
2 1
Q
7 ~ « • »™ w « w«
4 1
-3 1
22
20
3
0.4
3
1 _. — __ 2
2
— — — — — — —
2 ~ -- ~ 1
3 __ __ __ l
4
1
1 1
8
8
I SOP NR

3
—
—
—
—
—
—
—
__
1.6
1
—
—
2
—
—
—
1
—
—
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
98057
43203
99014
43815
43370
43601
98082
98011
43502
43368
43367
43286
43282
43232
98077
99007
43281
43231
43371
98044
98048
98115
Chemical Name
ETHYLCYCLOPENTANE
ETHYLENE
ETHYLENE DIBROMIOE
ETHYLENE DICHLORIDE
ETHYLENE GLYCOL
ETHYLENE OXIDE
ETHYLHEPTENE
ETHYLNAPHTHALENE
FORMALDEHYDE
GLYCOL
GLYCOL ETHER
HENEICOSANE
HEPTADECANE
HEPTANE
HEPTANONE
HEXACHLOROCYCLOPENTADIENE
HEXADECANE
HEXANE
HEXYLENE GLYCOL
INDAN
INDENE
1SOAMYL ISOBUTYRATE
OLE

--
—
—
—
—
1
—
—
—
—
—
—
—
—
1
—
—
—
—
1
—
PAR TOL XYL FORM ALD2 ETH
7
1
2
1
2
1
1 	
5 l __
1
2
2
21
17
7
7
3
16
6
6
2 1 —
1
g
ISOP NR

— __
—
— —
— —
1
— —
— —
— —
—
— —
— —
— —
—
—
—
—
__
—
—
—
— —

-------
TABLE B-2.  (Continued)
SAROAD
Code
43214
43446
43306
43451
98047
43215
98036
43120
45105
43109
45106
43112
45104
43106
43105
43108
43107
43114
43122
43121
43113
43111
Chemical Name
ISOBUTANE
ISOBUTYL ACETATE
ISOBUTYL ALCOHOL
ISOBUTYL ISOBUTYRATE
ISOBUTYLBENZENE
ISOBUTYLENE
ISOBUTYRALDEHYDE
ISOMERS OF BUTENE
ISOMERS OF BUTYLBENZENE
ISOMERS OF DECANE
ISOMERS OF DIETHYLBENZENE
ISOMERS OF DODECANE
ISOMERS OF ETHYLTOLUENE
ISOMERS OF HEPTANE
ISOMERS OF HEXANE
ISOMERS OF NONANE
ISOMERS OF OCTANE
ISOMERS OF PENTADECANE
ISOMERS OF PENTANE
ISOMERS OF PENTENE
ISOMERS OF TETRADECANE
ISOMERS OF TRIDECANE
OLE PAR TOL
4
6
4
6
3 1
1
2
— — __
3 1
10
2
12
1
7
6
9
8
15
5
1
14
13
XYL FORM ALD2 ETH
_.
__ __ -_ --
— — —
1
__
1 1
2
2
— — — —
__
1
— •
1
— — — —
__
— —
—
—
__ — — —
2
—
—
ISOP NR

—
—
—
—
—
—
—
—
__
—
—
. —
— —
—
—
—
—
— -_
—
—
—

-------
TABLE B-2.  (Continued)
SAROAD
Code
43110
45102
43243
43444
43304
98043
98089
98056
43119
98022
98045
45212
45205
99008
43201
43432
43301
43445
43561
43819
43801
43552
Chemical Name
ISOMERS OF UNDECANE
ISOMERS OF XYLENE
ISOPRENE
ISOPROPYL ACETATE
ISOPROPYL ALCOHOL
ISOPROPYLBENZENE (CUMENE)
ISOPULEGONE
ISOVALERALDEHYDE
LACTOL SPIRITS
M-CRESOL (3-M-BENZENOL)
M-DIETHYLBENZENE
M-ETHYLTOLUENE
M-XYLENE
MALE 1C ANHYDRIDE
METHANE
METHYL ACETATE
METHYL ALCOHOL
METHYL AMYL ACETATE
METHYL AMYL KETONE
METHYL BROMIDE
METHYL CHLORIDE
METHYL ETHYL KETONE
OLE PAR
11
__ —
2 1
5
3
2
1 8
3
8
— __
2
1
— —
1 2
— —
— —
1
8
7
__ __
__ __
4
TOL XYL FORM ALD2 ETH

1
— — — — —
— — _- — —
— __ — __ --
1
• — — — — --
1
— __ — — —
1
1
1
1
— — — — —
— — — — —
— —
— — — — —
—
— — — — —
— — — -- --
— — — — —
__ — _- — —
ISOP NR

__ __
—
— __
— —
—
__ __
__ __
—
— —
—
— —
—
—
—
3
—
—
—
1
1
__ —

-------
TABLE B-2.  (Continued)
SAROAD
Code
r
98090
43560
98114
43559
43209
98016
43261
43262
43272
43805
98010
45234
43118
45801
43212
43435
43305
43238
43255
43260
43220
98063
Chemical Name
METHYL HEPTENE
METHYL ISOBUTYL KETONE
METHYL ISOBUTYRATE
METHYL N-BUTYL KETONE
METHYLACETYLENE
METHYLANTHRACENE
METHYLCYCLOHEXANE
METHYLCYCLOPENTANE
METHYLCYCLOPENTENE
METHYLENE BROMIDE
METHYLNAPHTHALENE
METHYLPROPYLBENZENE
MINERAL SPIRITS
MONOCHLOROBENZENE
N-BUTANE
N-BUTYL ACETATE
N-BUTYL ALCOHOL
N-DECANE
N-DODECANE
N-PENTADECANE
N-PENTANE
N-PENTYLCYCLOHEXANE
OLE PAR TOL XYL FORM ALD2 ETH
1 6 --
6
5
6 	 -
1.5
-.9 1
7
6
1 4 - —
— — — — — — —
„ 3 1
~ 2 1
6 - — - 1
5
4
5
2 - - -- 1
10
12
15
5
11
ISOP NR

—
—
—
1.5
—
—
— —
—
1
— —
__ —
— —
1
—
1
—
—
—
—
—
— —

-------
TABLE B-2.  (Continued)
SAROAD
Code
43303
45209
43259
43258
45101
98046
99009
99010
43284
43235
98021
45211
45204
43283
43233,
43265
98023
45807
45206
98094
43817
45300
Chemical Name
N-PROPYL ALCOHOL
N-PROPYLBENZENE
N-TETRADECANE
N-TRIDECANE
NAPHTHA
NAPHTHALENE
NITROBENZENE
NITROSOMORPHOLINE
NONAOECANE
NONANE
0-CRESOL (2-M-BENZENOL)
0-ETHYLTOLUENE
0-XYLENE
OCTADECANE
OCTANE
OCTENE
P-CRESOL (4-M-BENZENOL)
P-DICHLOROBENZENE
P-XYLENE
PENTYL ALCOHOL
PERCHLOROETHYLENE
PHENOLS
OLE PAR
3
2
14
13
8
2
1
2
19
9
—
1
— —
18
8
1 6
—
5
— —
5
— —
—
TOL XYL FORM ALD2 ETH

1
— — __
__ — — — —
— — — — —
1
— __
1
—
—
I
1
1
— — —
—
— — -- — —
1
—
1
—
— — — — —
1
ISOP NR

— —
— —
— —
—
— —
5
—
.
—
—
—
—
—
—
—
—
1
—
—
2
4

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TABLE B-2.  (Continued)
SAROAD
Code
43850
98028
43208
43204
43504
43434
45108
98109
43205
43369
43602
98013
45216
45220
98116
98117
98034
98052
43123
98079
43309
45215
Chemical Name
PHOSGENE (CCL20)
PHTHALIC ANAHYDRIDE
PROPADIENE
PROPANE
PROPRIONALDEHYDE
PROPYL ACETATE
PROPYLBENZENE
PROPYLCYCLOHEXANONE
PROPYLENE
PROPYLENE GLYCOL
PROPYLENE OXIDE
PROPYLNAPHTHALENE
SEC-BUTYLBENZENE
STYRENE
SUBSTITUTED C7 ESTER (C12)
SUBSTITUTED C9 ESTER (C12)
T-2-HEXENE
T-BUTYLBENZENE
TERPENES
TERPINENE
TERT-BUTYL ALCOHOL
TERT-BUTYLBENZENE
OLE
„
—
1.5
—
—
—
—
—
1
—
—
—
—
—
—
—
—
—
1
2
—
—
PAR
„
--
--
1.5
1
4
2
9
1
3
2
6
3
--
10
10
2
3
8
6
—
1
TOL XYL FORM ALD2 ETH
i
X ™
1 	
__ _ _ __ — _ _—
— — -_ —
1
__ — — — —
1
— — __ — —
— — — __ —
—
— — — — —
i
J. ~
1
1 — 1
—
—
2
1
— — — — —
__
— — — — —
j
ISOP NR

2
__ __
1.5
—
1
—
— —
—
—
1
— —
—
—
2
2
—
__
—
—
4
"•• j

-------
TABLE B-2.  (Concluded)
SAROAD
Code
43390
45232
45202
99018
43216
43226
45233
43824
43811
43821
43740
45107
98060
98058
98083
43822
98014
43241
43860
45401
Chemical Name
TETRAHYOROFURAN
TETRAMETHYLBENZENE
TOLUENE
TRANS-1.2-DICHLOROETHENE
TRANS-2-BUTENE
TRANS-2-PENTENE
TRI/TETRAALKYL BENZENE
TRICHLOROETHYLENE
TRICHLOROFLOUROMETHANE
TRICHLOROTRIFLOUROETHANE
TRIMETHYL AMINE
TRIMETHYLBENZENE
TRIMETHYLCYCLOHEXANE
TRIMETHYLCYCLOPENTANE
TRIMETHYLDECENE
TRIMETHYLFLUOROSILANE
TRIMETHYLNAPHTHALENE
UNDECANE
VINYL CHLORIDE
XYLENE BASE ACIDS
OLE PAR TOL
2
2
1
—
— _- __
1
3
__ __ —
— — —
— —
3
1
9
8
1 11
—
5
11
— — —
— — —
XYL FORM ALD2 ETH
1
1
— __ — ._
	 1
2
2
1
1
__ — — —
— — —
— — __
1
—
__
— — — —
__
1
__
1
1
ISOP NR

— —
-- —
—
—
— —
—
—
1
2
—
—
—
—
—
3
—
—
—
—

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