United States
Environmental
Protection
Agency
Office of Air Quality
Planning and Standards
Research Triangle Park, NC 27711
EPA-450/4-89-009a
JULY 1989
SEPA
AIR
USER'S MANUAL FOR OZIPM-4
(OZONE ISOPLETH PLOTTING
WITH OPTIONAL MECHANISMS)
VOLUME 1
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EPA-450/4-89-009a
USER'S MANUAL FOR OZIPM-4
(OZONE ISOPLETH PLOTTING
WITH OPTIONAL MECHANISMS)
VOLUME 1
OFFICE OF AIR QUALITY PLANNING AND STANDARDS
U. S, ENVIRONMENTAL PROTECTION AGENCY
RESEARCH TRIANGLE PARK, NC 27711
JULY 1989
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DISCLAIMER
This report has been reviewed by the Office of Air Quality Planning and
Standards, U. S. Environmental Protection Agency, and approved for publication.
Mention of trade names or commercial products is not intended to constitute
endorsement or recommendation for use.
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ACKNOWLEDGEMENTS
The original OZIPM-4 User's Manual was prepared by Drs. Gary Whitten and
Mike Gery and Mr. Henry Hogo of Systems Applications, Inc., and served as a
basis for this manual.
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PREFACE
This document is one of five related to application of EKMA and the use of
OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms), the computer program
used by EKMA. Listed below are the titles of the five documents and a brief
description of each.
"Procedures for Applying City-specific EKMA", EPA-450/4-89-012, July 1989
Describes the procedures for using the Empirical Kinetic Modeling
Approach (EKMA). The major focus is on how to develop needed inputs for
OZIPM-4. In addition this document describes how to determine a control
target once OZIPM-4 has been run.
"A PC Based System for Generating EKMA Input Files", EPA-450/4-88-016, November
1988
- Describes a program that creates EKMA input files using a menu driven
program. This sofware is only available for an IBM-PC or compatible
machine. Files built using this system can be uploaded to a mainframe
computer.
"User's Manual for OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms)-
Volume 1", EPA-450/4-89-009a, July 1989
- Describes the conceptual basis behind OZIPM-4. It describes the chemical
mechanism, Carbon Bond 4, and each of the options available in OZIPM-4.
Formats for each of the options are outl ined so that a user can create input
files using any text ed'itor.
"User's Manual for OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms)-
Volume 2: Computer Code", EPA-450/4-89-009b, July 1989
- Describes modifications to the computer code that are necessary in order
to use OZIPM-4 on various machines. A complete listing of OZIPM-4 is also
found in this publication.
"Consideration of Transported Ozone and Precursors and Their Use in EKMA",
EPA-450/4-89-010, July 1989
- Recommends procedures for considering transported ozone and precursors
in the design of State Implementation Plans to meet national ambient air
quality standards for ozone. A computerized (PC) system for determining
whether an ozone exceedance is due to overwhelming transport is described.
This document is necessary, only if an area is suspected of experiencing
overwhelming transport of ozone or ozone precursors.
iv
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EKMA may be used in several ways: (1) as a means for helping to focus more
resource-intensive photochemical grid modeling analyses on strategies most
likely to be successful in demonstrating attainment; (2) as a procedure to
assist in making comparisons between VOC and NOx controls; (3) in non-SIP
applications, such as in helping to make national policy evaluations assessing
cost/benefits associated with various alternatives and (4) for preparation of
control estimates consistent with limitations/provisions identified in Clean
Air Act Amendments.
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TABLE OF CONTENTS
Page
DISCLAIMER ii
ACKNOWLEDGEMENTS Hi
PREFACE iv
FIGURES -. ix
TABLES 'x
1.0 OVERVIEW 1
1.1 BACKGROUND AND PURPOSE 1
1.2 SCOPE OF USE AND LIMITATIONS 3
1.3 BASIC DEFINITIONS 4
1.3.1 Kinetic Mechanism 4
1.3.2 Precursors of Ozone 5
1.3.3 Simulation 5
1.3.4 Ozone Isopleth Diagram .* 6
1.3.5 Reactivity 6
1.3.6 Biogenic Emissions 6
1.3.7 Default Values ". 6
1.3.8 Diagram Point 7
1.3.9 Spline Interpolation 9
1.4 SUMMARY OF INPUT DATA 9
1.5 OUTPUT OPTIONS 10
2.0 TECHNICAL DISCUSSION 11
2.1 CONCEPTUAL BASIS FOR THE OZIPM-4 MODEL 11
2.2 COMPUTATIONAL PROCEDURES 13
2.2.1 Data-Preparation Steps 13
2.2.2 Determination of Initial Concentrations 14
2.2.3 Mathematical Formulation of Kinetics Model 15
2.2.4 Description of Numerical Integration 23
2.3 SELECTION OF SIMULATIONS FOR GENERATION OF ISOPLETH DIAGRAMS . 25
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3.0 DESCRIPTION OF OZIPM-4 OPTIONS ........ 26
3.1 SITE-SPECIFIC OPTIONS 27
3.1.1 Place and Date 27
3.1.2 Dilution Rate 29
3.1.3 Temperature 29
3.1.4 Atmospheric Moisture 30
3.1.5 Initial Conditions of Transported Species 30
3.1.5 Simulation Starting and Ending Times 31
3.1.7 Emissions 31
3.1.8-Consideration of Carbon Monoxide 32
3.1.9 Biogenic Emissions 32
3.1.10 Reactivity of Initial Mix and VOC Emissions ...... 34
3.2 OUTPUT OPTIONS 34
3.2.1 Performing a Single Simulation (CALC) 35
3.2.2 Calculating VOC Control Requirements for a Specific Case
(EKMA) 35
3.2.3 Generating an Isopleth Diagram (ISOP) ... 39
3.2.4 ISOPLETH Option 39
3.2.5 TITLE Option 41
3.2.6 PLOT Option 41
3.2.7 SPECIES Option* . 42
3.2.8 ACCURACY Option 42
3.2.9 ALREADY Option 43
4.0 USING THE CBM-4 IN OZIPM-4 " 44
4.1 DEFAULT CBM-4 MECHANISM 45
4.2 DEFAULT PHOTOLYSIS RATE CONSTANTS 46
4.3 DEFAULT VOC AND iNMOC REACTIVITIES 47
4.4 SELECTING A USER-SPECIFIED ORGANIC REACTIVITY 51
5.0 USER'S GUIDE 60
5.1 FORMAT OF INPUT DATA 60
5.2 PROGRAM-GENERATED ERROR MESSAGES 62
5.2.1 Fatal Error Messages 63
5.2.2 Nonfatal Error Messages 64
5.3 COMPUTER CONSIDERATIONS 64
5.3.1 Language Considerations 64
5.3.2 Use of CALCOMP Routines 66
VI 1
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6.0 EXAMPLE OZIPM-4 RUNS 92
6.1 OZIPM-4/CB-4 TEST CASE 92
6.2 PREDICTION OF PEAK OZONE 94
6.3 PERFORMING AN EKMA CALCULATION 94
6.4 GENERATING A BASE CASE DIAGRAM WITH THE ISOP OPTION 94
6.5 GENERATION OF FUTURE CASE DIAGRAM WITH THE ISOP OPTION .... 97
REFERENCES 100
APPENDIX A A-l
APPENDIX B B-l
APPENDIX C . C-l
APPENDIX D 0-1
APPENDIX E E-l
APPENDIX F F-l
APPENDIX G G-l
vi n
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FIGURES
Number Page
1 OZIPM4 Example Isopleth Run 8
2 Characteristic Curve 21
3 Future Ozone Transport as a Function of Present Transport... 38
4 Schematic of OZIPM4 System 61
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TABLES
Number Page
1 Carbon Numbers of Carbon Bond Groups for Primary Species 45
2 Multiplication Factors for CMB-4 Photolysis Reactions 48
3 N02 Photolysis Rate Constants Stored in OZIPM4 49
4 Photolysis Reaction Rate Ratios Stored in OZIMPM4 50
5 Default NMOC Fractions Used in OZJMP4 52
6 Reactivity of Initial Mix and VOC Emissions 53
7 Carbon Bond Splits for Los Angeles Ambient Measurements 55
8 Input Format for OZIPM4 Options 67
9 Files Used by OZIPM4 91
10 Input Data for Benchmark Run 93
11 Example Inputs for Predicting Peak Ozone 95
12 Example Inputs for Using the EKMA Option 96
13 Example Inputs for Generating a Base-Case
Isopleth Diagram 98
14 Example Inputs for Generating a Future Case
Isopleth Diagram 99
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1.0 OVERVIEW
1.1 BACKGROUND AND PURPOSE
This report describes the OZIPM-4 model including system structures,
computer code, input files, information needed to build the input files and
output options.
EKMA was developed as a procedure for relating concentrations of
photochemical!y formed ozone to levels of organic compounds and oxides of
nitrogen (EPA, 1977); it utilizes a set of ozone isopleths that depict maximum
afternoon concentrations of ozone as a function of the following parameters:
Morning concentrations of nonmethane organic compounds (NMOC), oxides
of nitrogen (NOX), and carbon monoxide (CO);
Fresh emissions of volatile organic compounds (VOC's), NOX, and CO
occurring during the day;
Transport of pollutants from upwind sources;
Meteorological conditions;
Reactivity of the NMOC mix; and
Biogenic emissions.
The isopleths are developed through computer simulations of atmospheric
photochemical reactions using various assumed levels of NMOC and NOX
concentrations. Fresh emissions of VOC's and NOX are also varied proportionally
with the initial NMOC and NOX levels. The ozone isopleths are then plotted as
an explicit function of initial precursor concentrations and an implicit function
of emissions, initial CO concentrations, meteorology, transport, reactivity of
the NMOC mix and biogenic emissions. The isopleths are used to compute the
percent reduction in NMOC that is needed to lower peak ozone to the concentration
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(0.12 ppm) specified in the national ambient air quality standard (NAAQS) for
ozone.
A computer program was developed to readily generate the ozone isopleths
for EKMA users. This program is called the Ozone Isopleth Plotting Package
(OZIPP). Detailed documentation of EKMA and OZIPP is given in EPA (1977);
Whitten and Hogo, (1978a); EPA (1981); EPA (1984); and Hogo and Whitten, (1985).
Since its origin, more sophisticated versions of the OZIPP model have been
developed. These models are:
OZIPM--Version l--a computer routine with the capability of handling
different chemical kinetics mechanisms (Whitten and Hogo, 1978b).
OZIPM--Version 2--this version of OZIPM contains some code modifications
to the original version so that it can be used easily on different
computer systems. This version also has the capability of calculating
the needed percent reduction in NMOC without first generating an
isopleth (Gipson, 1984).
OZIPM--Version 3--a new mechanism, called the CBM-X, which was recently
developed and tested against auto exhaust smog chamber data, has been
incorporated into this version. The results of that work are described
in Whitten et al. (1985).
OZIPM--Version 4--the current version is an update to OZIPM3. This
version requires less computer memory and contains some internal code
modifications to correct computer errors associated with OZIPM3. The
default chemical mechanism is CBM-4, a condensed version of CBM-X
(Whitten and Gery, 1986).
OZIPM-4 is the software currently applied in regulatory applications of
EKMA. Volume 1 serves as the User's Manual for OZIPM-4. Section 2 of this volume
contains an overall technical description of how OZIPM-4 operates. Section 3
presents a detailed description of the different input and output options
available for applications of OZIPM-4. Section 4 provides information on how
to select input options when using the CBM-4 chemical mechanism stored in OZIPM-
4. Section 5 contains a summary of the options discussed in Sections 3 and 4 and
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serves as a quick reference guide for the user. Users interested only in running
the program can skip to this section. Section 6 contains examples of model runs.
These examples demonstrate the use and flexibility of OZIPM-4. Volume 2 contains
the computer code listing of OZIPM-4.
Much of the discussion of concepts and model applicability in the original
OZIPP manual applies to OZIPM-4. However, in Volume 1, we repeat some of this
information for the sake of convenience.
1.2 SCOPE OF USE AND LIMITATIONS
The OZIPM-4 is limited in 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 is given to existing 1 imitations
and assumptions:
The rural ozone problem;
Situations in which transported ozone and/or precursors are clearly
dominant (i.e., multi-day transport situations);
Cases in which the maximum ozone concentration occurs at night or in
the early morning; and
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
particular city may be affected 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 the parameters
required to apply OZIPM-4;
The availability and reliability of current ozone data, precursor
concentration data, and the VOC, NOX, and CO emission inventories
including biogenic emissions;
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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 concepts
that constitute OZIPM-4 and EKMA, they are explained more fully in the following
sections.
1.3 BASIC DEFINITIONS
1.3.1 Kinetic Mechanism
A kinetic mechanism is a set of chemical reactions and rate constants
that is intended to describe some chemical process. Using a kinetic mechanism,
one can derive coupled, first-order, ordinary, nonlinear differential equations
that describe the rates of change of pollutant concentrations with time. These
equations can then be integrated using a computer to simulate the changing
pollutant concentrations in a smog chamber or in the atmosphere.
The original version of EKMA (OZIPP) used a two-hydrocarbon/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 reactivity of the urban hydrocarbon mix.
Because of this and other shortcomings of the original OZIPP program, many users
indicated the need for a more flexible chemical mechanism. Such a mechanism was
provided by Killus and Whitten (1984) with a version 3 of the carbon bond
mechanism (CBM-3). Recently, an expanded version of CBM-3, called the extended
carbon bond mechanism (CBM-X), was developed. This mechanism was incorporated
in OZIPM3 as the default chemical mechanism. The CBM-X was consolidated to form
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the CBM-4 (Whitten and Gery, 1986) for use in regional oxidant models. Comparisons
made using OZIPM3 with CBM-X and CBM-4 indicate close agreement (Gery, et al.,
1988). Therefore, the less resource-intensive mechanism (CBM-4) has been selected
for use in OZIPM-4.
Use of a mechanism such as the carbon bond mechanism (CBM-4) in OZIPM-4
instead of the Dodge propylene/butane mechanism has the following advantages:
(1) The CBM-4 is more responsive to a wider range of reactivity than is
the Dodge mechanism.
(2) Reactivity is difficult to define as a function of propylene and
butane if such reactivity is to be related to changes in the ambient
mix of hydrocarbons.
Use of the CBM-4 in OZIPM-4 instead of the CBM-3 mechanism has the following
advantages:
(1) The CBM-4 is based on more recent measurements of rate constants.
(2) The CBM-4 has been validated with more extensive smog chamber data
than has the CBM-3.
(3) CBM-4 corrects errors made in computing photolytic rates in CBM-3.
1.3.2 Precursors of Ozone
Precursors of ozone are the chemical species that react to form ozone.
The primary precursors are organic compounds and oxides of nitrogen (NOX). The
EPA guidelines (EPA, 1981) on the use of city-specific EKMA contain two
definitions of organic compounds. The first definition, termed "VOC" or volatile
organic compounds, represents the sum of the reactive organic emissions included
in emission inventories. The second definition, termed "NMOC" or nonmethane
organic compounds, represents ambient measurements of all organic compounds other
will be termed "NMOC." NOX, as used in this report, signifies the sum of the
concentrations of nitric oxide (NO) and nitrogen dioxide (N02).
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1.3.3 Simulation
A computer simulation involves the calculation of the concentrations
of pollutants found in the kinetic mechanism as a function of time. Concentrations
are calculated at various times specified by the user. The calculations involve
the integration of a set of coupled, first-order, nonl inear, ordinary differential
equations defined by the kinetic mechanism 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.
1.3.4 Ozone Isopleth Diagram
An ozone isopleth diagram, as generated by OZIPM-4, is illustrated in
Figure 1. Each curved line in the diagram represents a constant, maximum, 1-
hour average ozone concentration. Thus, the NMOC and NOX coordinates associated
with any point on a single, curved line produce the same maximum concentration
of ozone. In OZIPM-4, 121 simulations are normally performed to produce such
a diagram.
1.3.5 Reactivity
This is a property of the precursors that governs the rate and extent
of ozone production. In regulatory applications of OZIPM-4, reactivity is
determined by the sequence of reactions and reaction rate constants in CBM-4 and
by the blend of NMOC species which the user of OZIPM-4 specifies as input.
1.3.6 Biogenic Emissions
Vegetation emits hydrocarbons, especially during the day. The rate
of emission increases significantly with increasing temperature. These emissions
also contribute to the formation of ozone.
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1.3.7 Default Values
Certain parameters are needed to run OZIPM-4. Default values are
levels of these parameters assumed by the computer program in the absence of
instructions, by the user, to the contrary. Such instructions are entered as
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 in
the input data for this parameter, OZIPM-4 will use 2.0 by default.
1.3.8 Diagram Point
Any point on an ozone isopleth diagram generated by OZIPM-4 is
associated with three parameters: initial NMOC and NOV precursor concentrations,
A
and a maximum 1-hour average ozone concentration corresponding to the initial
NMOC and NOX concentrations. A set of these three parameters is termed a diagram
point. The ozone concentrations at some diagram points are determined from actual
computer simulations (i.e., by integrating the set of differential equations).
The ozone concentrations at other diagram points are interpolated from the
simulated diagram points.
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1.3.9 Spline Interpolation
Spline interpolation is used to determine the ozone concentrations
between diagram points for which ozone concentrations have been calculated by
computer simulations. (Interpolation is used to reduce the number of computer
simulations necessary to construct an isopleth diagram and hence to reduce the
cost of running OZIPM-4.) A spline function is similar to a wire constrained
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 calculated diagram points in OZIPM-4 have an
adjustable tension factor analogous to the tension on a wire. Interpolations
are performed internally by OZIPM-4, and usually there is no need for the user
to be directly concerned with the spline functions.
1.4 SUMMARY OF INPUT DATA
Input parameters that can be specified by the user when performing an
OZIPM-4 calculation include:
Latitude;
Longitude;
Time zone;
Date;
Morning and afternoon mixing heights (also called mixing depths);
Hourly temperature variation;
The simulation start and stop times;
Initial CO concentration;
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Concentrations of NMOC, NO,, CO, ozone, and up to ten 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 up to ten other chemical
species transported in the surface layer;
VOC, CO, and NO, emissions at each hour;
Organic reactivity Three reactivities can be specified: background,
initial, and aloft. However, each type of reactivity is fixed in time
for each diagram point and at every point on the diagram; and NO,
reactivity (initial fraction of NO,, that is N02.)
Biogenic emission rates and speciation; and
Hourly atmospheric moisture estimates.
1.5 OUTPUT OPTIONS
The major function of OZIPM-4 is to calculate estimated 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:
(1) Estimate ozone concentrations as a function of time for a single set
of precursor conditions (CALC routine).
(2) Compute VOC emission reduction needed for a particular case without
generating an 03 isopleth (EKMA routine).
(3) Generate an 03 isopleth diagram (ISOPLETH routine).
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2.0 TECHNICAL DISCUSSION
The OZIPM-4 is a trajectory-type model designed to simulate ozone formation
in urban atmospheres. The model consists of two distinct parts: the first part
combines meteorological assumptions with a chemical kinetic mechanism to
mathematically simulate physical and chemical processes taking place in the
atmosphere. The second part uses the simulation results to calculate effects
of a control strategy for a specific test case or to construct an ozone isopleth
diagram. This chapter describes the conceptual basis for the kinetics model and
the mathematical techniques used in performing a simulation.
2.1 CONCEPTUAL BASIS FOR THE QZIPH-4 MODEL
In the OZIPM-4 model, a column of air containing ozone and precursors is
transported along an assumed straight!ine trajectory. The trajectory is defined
so that the simulated column of air being modeled is positioned over the center
of the city at 8 a.m. and arrives at the site observing the daily maximum 03
concentration at the time of the observed maximum. As the column moves, it
encounters fresh precursor emissions that are mixed uniformly within the column.
The column is 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, NO,, and CO. As the column moves
along the assumed trajectory, the height of the column can change because of
variations in mixing height; it is assumed to change with time during a user-
selected period (for example, 8 a.m. - 3 p.m.), and to be constant before and
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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.
Concentrations of NMOC species, NO, N02, CO, and 03, within the column are
physically decreased by dilution due to the rise in mixing height, and physically
increased both by entrainment of pollutants transported aloft and by fresh
emissions. All species react chemically according to the kinetic mechanism
selected (i.e., CBM-4). 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 but internally uniform
temperature, within which pollutants are well mixed.
The region of the atmosphere containing the imaginary column is
sufficiently homogeneous that horizontal diffusion does not affect
pollutant 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 start of each
simulation. The pollutant concentrations due to transport in the
surface layer are normally assumed to be zero, but the user may specify
other values for the NMOC, NO,, CO, and ozone concentra- tions
transported within this layer.
The changes in pollutant concentrations within the column are calculated
by computer simulation for a user-specified period.
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Entrainment of pollutants transported aloft is possible during the
rise of the mixed layer. OZIPM-4 permits entrainment of NMOC, NO,,
CO, 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, NO,, and CO during each
hour.
Zero cloud cover is assumed.
2.2 COMPUTATIONAL PROCEDURES
This, section presents a detailed description of the mathematical procedures
used in OZIPM to calculate the maximum 1-hour average ozone concentration that
results from a given set of initial concentrations of NMOC, NO,, and CO, fresh
emissions, transport, and meteorological assumptions. 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 conducted by first determining concentrations at the
starting time and then numerically integrating the equations that form the basis
of the chemical kinetics model included in OZIPM-4. The numerical solution yields
species concentrations as a function of time continuously throughout the
simulation period. The following discussion describes the data-preparation steps,
calculation of initial concentrations, model formulation, and the numerical
integration technique used.
2.2.1 Data-Preparation Steps
The OZIPM-4 program performs a data-preparation step before the first
simulation begins. The purpose of this step is to eliminate 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 (discontinuities
require the use of small time steps).
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(2) The results are more accurate numerically (stepping past discontinuities
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 rate constant for N05 photolysis depends on the sun's zenith angle* and
is evaluated every hour using an algorithm developed by Schere and Demerjian
(1977). The algorithm uses latitude, longitude, time zone, and date as input
data to calculate photolytic constants. A set of third-order polynomial spline
functions is then generated so that the photolytic constant for NO, can be easily
calculated from a smooth curve for any time of the day. For a given zenith angle,
all other photolysis constants used in OZIPM-4 are estimated as described by
Jeffries and Sexton (1987).
Emission rates are expressed 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 Salmi (1981).
2.2.2 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 NO, that
are specified by the user. The concentrations of transported pollutants are
assumed to be zero unless otherwise specified by the TRANSPORT option (see
Section 3). The initial CO concentration is assumed to be 1.2 ppm unless
otherwise specified by the CREDIT option.
'Zenith angle is the angle between the sun's position and vertical.
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Initial concentrations of biogenic species should be set to some small
value (i.e., 0.0001 ppmC).
The concentrations of the nonzero species are determined by the program
in the following manner:
(1) NO, is set to the initial NO, concentration multiplied by the NOj/NO,
fraction (default is 0.25).
(2) NO is set "to the initial NO, concentration multiplied by the quantity
one minus the N02/N0, 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 reactivity fraction.
Mathematically,
[organic], = [NMOC] (R,)/C, (2-1)
where
[organic]i = i-th organic species in ppm
[NMOC] = initial NMOC concentration, ppmC
R, = carbon fraction of initial NMOC that is species i
C, = number of carbon atoms in species i
2.2.3 Mathematical Formulation of Kinetics Model
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
concentrations. The result gives the concentration of pollutants as a function
of time. The mathematical formulation of the system of differential equations
is described next.
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In OZIPM-4, four processes are assumed to affect changes in pollutant
concentrations using a specific time increment:
(1) Chemical reactions;
(2) Dilution;
(3) Entrainment of pollutants transported aloft; and
(4) Emissions.
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 differential equation for each
species in the kinetic mechanism. The four processes are described next.
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 reaction is the product
of a rate constant and a concentration term. Photolytic rate constants are
calculated using procedures described by Jeffries and Sexton (1987). These
procedures will be briefly summarized 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 is the product of the
two reactant concentrations.
For example, the reaction rate (RT) for the reaction,
NO + 0, -» NO, + 02, (2-2)
16
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would be expressed as
(RT)t
where
(RT)2 = rate of reaction 2, ppm min"1
k2 = rate of constant for reaction 2, ppm'1 min"1
Cw = concentration of NO, ppm
CQ = concentration of 03, 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
(E), in deg K, such that
(at temperature T) = k29a x exp /E/R
1
298
1
T
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
dc,
dt
Z(RT)
PROO
I (RT)
REAC
(2-3)
dC,
dt
chemical reaction contribution to the
time rate of change of species i
17
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S(RT)
PROD
= the sum of all reaction rates in
which species i appears as a product
2(RT)
REAC
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,
dt
(2-4)
where
dC,
dt
dilution effect contribution to the
time rate of change of pollutant
species i, ppm min'1
dilution factor, min"1 (function of
time),
C, = concentration of species i, ppm.
18
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The dilution factor is calculated by assuming 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 empirically from data taken
during the St. Louis RAPS study (Schere and Demerjian, 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:
Fraction of daylight = Time (current) - (time of sunrise)
(time of sunset) - (time of sunrise)
The mixing height at any given time is:
Mixing height = H0 + Fs x DH
where
H, = mixing height at time of sunrise
(calculated from the minimum mixing height)
OH = maximum mixing height - H0
F5 = 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 have been made to the characteristic curve concept to
facilitate its use. First, a smooth curve through the points shown in Figure
2 is used to avoid discontinuities. Secondly, the mixing height at the start
of the simulation (usually 0800 hours) is used instead of K, as noted above
since most simulations start after sunrise.
Entrainment Effects--
Pollutants above the mixed layer are subject to entrainment into the column
of air simulated by the model. In OZIPM-4, these may be NMOC, NOX, 03, and up
19
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to 10 other chemical species. The mathematical treatment of entrainment
assumes that the concentrations aloft do not change with time and that they
extend uniformly to at least the height of the afternoon mixed layer. The
pollutants entrained are assumed to mix rapidly within the enlarged surface
layer. The mathematical expressions for the rates of change of the pollutants
are shown by the following equations:
where
dC,
dt
AL
dt
AL
(2-5)
R../C, (2-6)
dC,
dt
dC
HCj
dt
AL
= the contribution of entrainment
to the time rates of change of
species i or hydrocarbon species
j, respectively, ppm min"1
20
-------
a:
rs
CJ
o;
o;
-------
Dt = dilution factor (i.e., the rate
constant at time t for the
mixing height rise), min"1
Cj = number of carbon atoms in
species j
RHC 4 = carbon fraction of CHCJ
(C,)AL = concentration of ozone, NO,,, and
up to 10 other species trapped
aloft, ppm
(C^AL = concentration of total nonmethane
organic compounds trapped aloft,
ppmC.
It should be noted that the effect of the change in mixing height is the
sum of the dilution and the entrainment effects.
Emission Effects-
Emissions are the fourth factor affecting the rate of change of
pollutant concentrations. The rates of change due to emissions are equal to
the additional concentrations produced by the emissions. These concentrations
are estimated internally in OZIPM-4 by dividing the emission rate by the
volume in the well mixed column of air assumed in the model. Because equal
quantities of emissions into different volumes will produce different
concentrations, it is necessary to adjust the relative emissions to reflect
the change in the column volumes due to the rise in mixing height. This is
done internally in OZIPM-4 by first calculating the ratio of the starting
mixing height to the current mixing height. (This is equivalent to the ratio
of initial volume to the current volume.) Before the rise in mixing height
begins, this ratio is one. After the rise has ceased, the ratio is the
initial mixing height divided by the final mixing height. In general, the
ratio (ft) is the ratio of the initial mixing height to the mixing height at
time t.
22
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The rates of change due to the emissions are calculated from the values
of the emission rates, 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:
dC,
dt
ft
/t >
where
dC,
dt
(E,)t
emission contribution to the rates of
change of species i, ppm min"1
value of emission rate, ppm per minute
For these formulations, a conversion from ppmC to ppm is performed for
hydrocarbon species, and the reactivity of the hydrocarbons is taken into
account.
Carbon monoxide emissions can be treated explicitly using the option,
(CREDIT), discussed in Section 3.
2.2.4 Description of Numerical Integration
The kinetics model in OZIPM-4 employs a Gear-type integration scheme
to numerically solve the set of differential equations described in the previous
section. This procedure has been described elsewhere (Gear, 1971; Spellman and
Hindmarsh, 1975; Sherman, 1975). The integration scheme initially uses a time
step of 1 x 10"'° minutes (i.e., pollutant concentrations are to be calculated 1
x 10"10 minutes after the start time). Subsequent time step sizes are then
computed by the Gear-type integration scheme according to the estimated error
23
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at each step. The pollutant concentrations are calculated at each time step
throughout the simulation period. (Once the final hour is reached, there is no
restriction on precisely matching the final time step, since the concentrations
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.
The total rate of change of any species is the sum of the rates of change
due to dilution, entrainment, emissions, 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 is 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 rates 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.
24
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The final task performed during the integration of the differential equations
is determination of the maximum 1-hour-average ozone concentration'. 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 1-hour average concentrations are calculated using Simpson's
rule and are updated every minute. The largest 1-hour average concentration is
then selected as the maximum.
2.3 SELECTION OF SIMULATIONS FOR GENERATION OF ISOPLETH DIAGRAMS
When generating an ozone isopleth diagram, the initial NMOC and NO,
concentrations for each simulation are selected internally by OZIPM-4. The program
controls the selection of NMOC and NO, concentrations so that maximum accuracy
is obtained for the isopleth diagram for a given number of simulations.
The OZIPM-4 performs a series of 121 simulations on an 11 x 11 rectan-gular
grid with points evenly spaced within the specified range of NMOC and NOX
concentrations. From these 121 simulations, the pollutant isolines are estimated
based on contouring procedures described by Sutcliffe (1978).
-------
3.0 DESCRIPTION OF OZIPM-4 OPTIONS
This section describes in detail the different options and inputs available
for use with the OZIPM-4 computer code. Only options which are anticipated for
use with regulatory analyses are listed below.
City-Specific Options
PLACE - location of the site
DILUTION - input minimum and maximum inversion heights
TEMPERATURE - input hourly temperature values
TRANSPORT - input surface layer and aloft conditions of NMOC, NO,,
and 03
MASSEMISS - input hourly mass emission densities of VOC and NOX
REACTIVITY - input reactivity of the initial NMOC mix and VOC
emissions and the initial N02/N0, ratio
CREDIT - input hourly emission densities of CO and allow change in
CO in the future year.
BIOGENICS - input hourly mass emission densities of biogenic emissions
WATER - input hourly relative humidities (needed to estimate
atmospheric moisture content)
Additional Simulation Options
TITLE - input simulation title
TIME - input starting and ending times for computer simulations
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 - do off-line plotting (CALCOMP)
26
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Program Output Options
EKMA - perform calculations to obtain required VOC reduction, given
assumptions about changes in NOX and CO
CALCULATE - do a single point on the isopleth, calculating ozone as a
function of time
ISOPLETH - do the whole isopleth diagram
The first four letters of each option have been underlined to denote the
required input code. Typical OZIPM-4 simulations for regulatory analyses are
expected to contain the following options: PLACE, DILUTION, JEMPERATURE,
IRANSPORT, MASSEMISS, REACTIVITY, CREDIT, TITLE. SIOGENICS and WATER. Depending
upon the type of simulation, the following options may also be included: EKMA,
CALCULATE, ISOPLETH, and PLOT. Example runs are contained in the appendices.
3.1 SITE-SPECIFIC OPTIONS
Several options can be used to describe the initial and meteorological
conditions for the computer simulations.. These options are PLACE. DILUTION,
WATER. TEMPERATUR, IRANSPORT, and TIME. Three different options MASSEMISS,
CREDIT, and BIQGENICS can be used to describe the emissions entering the air
parcel during the simulation. The option REACTIVITY is used to specify site-
specific information on the reactivity of the initial NMOC and NO, ambient mix
and the VOC and NO, emissions.
3.1.1 Place and Date
In all OZIPM-4 runs, the rate constants of the photolysis reactions
in the kinetic mechanism are varied in accordance with the diurnal change in
sunlight intensity (or solar zenith angles) during the specified simulation
period. This diurnal variation is calculated using a computer code written by
Schere and Demerjian (1977) that is incorporated in OZIPM-4. The user can adjust
the photolysis rate constants to the area of interest by changing the date or
27
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location, or both, from the default values of 21 June 1986 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 (decimal 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. On this line, the name of the city
of interest is entered between Columns 1 and 24. This line is necessary only
if a nonzero value for the latitude or the longitude is entered on the PLACE 1 ine.
Therefore, even if the default values of 34.058 and 118.250 are entered, a second
line is required with the name of the place. Users interested in the default
location need not specify the latitude and longitude.
The correct set of numerical time zones for the continental United
States is as follows:
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 increasing the numerical time
zone by one unit (hour). Thus, Pacific Standard Time photolysis constants would
be generated if a 8.0 were entered instead of the correct 7.0 time zone. The
output should then show that solar noon occurs near 1200 hours when the printing
of solar noon is activated.
28
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3.1.2 Dilution Rate
Dilution in OZIPM-4 occurs as a result of the rise in the early morning
inversion. Under default conditions, the mixing height 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 dilution
rate are entered using the word DILUTION. The values of the morning mixing
height, afternoon mixing height, starting time for the rise in mixing height,
and stopping time for the mixing height rise are entered in the first four
numeric fields of the DILUTION line (i.e., Columns 11-20, 21-30, 31-40, and 41-
50, respectively). The starting and stopping time should be in 24-hour time
format, LDT. For both default and specific conditions, dilution is assumed not
to occur outside the starting and stopping times.
3.1.3 Temperature
Another option found in OZIPM-4 is the variation in temperature during
a simulation period. The chemical kinetic mechanism can be-dependent on the
variation of temperature in the manner described by Whitten, Kill us, and Hogo
(1980). As the temperature rises, the kinetic mechanism generally reacts more
rapidly, leading to earlier formation of ozone during the simulation period and
possibly higher amounts of ozone. The user declares this option (TEMP) and gives
the number of hours of temperature data to input. The temperatures are then
entered for the initial hour and the end of each hour. All temperature values
must be in units of degrees Kelvin. If the TEMPERATURE option is not used, the
default value is 303°K, which is assumed to be constant throughout the simulation.
29
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3.1.4 Atmospheric Moisture
In the past, OZIPM-4 has used a constant default water vapor
concentration of 20,000 ppm. However, recent work has shown that predicted
ozone levels can vary by as much as 20 to 30 percent with factors of two variation
in water vapor concentration. The WATER option is used to input the daily
atmospheric pressure and hourly values of the relative humidity. OZIPM-4 will
calculate hourly values of water vapor concentration used in the model
simulations.
3.1.5 Initial Conditions of Transported Species
The TRANSPORT option is used to input initial concentrations of 03,
NMOC, and N02 transported in the surface layer and entrained from aloft. The
concentrations of transported 0., and N02 are entered on the first line of the
TRANSPORT option. Transported NMOC concentrations are also entered on the first
line if the default compositions for surface and aloft NMOC transport are used.
However, if the user wants to change the composition of transported NMOC from
the default values, the format for the NMOC inputs is different. Instead of
entering the concentration for NMOC transported in the surface layer, a "-9" is
entered in that field on the TRANSPORT line. Similarly, a "-9" is entered if
there are organics entrained from aloft. These numbers correspond to the number
of transported organic species in the CBM-4. 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. Similarly, 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 transported in the surface layer and
30
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aloft can be different in the two cases. When using CBM-4, the fractions must
be entered in the following order: ETH, OLE, ALD2, FORM, TOL, XYL, PAR, ISOP,
and NR.
The concentrations of species transported in the surface layer and aloft
remain constant for any simulation on a given isopleth diagram. The EKMA option
is the only option which allows the user to modify transported surface and aloft
conditions for future year calculations without haying to perform a separate,
new model run.
3.1.6 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 nearest 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. Thus, the maximum of 24 hours for
a simulation is not confined to a 24-hour period from midnight (0000 hr) to 2400
hours.
3.1.7 Emissions
The MASSEMISS option allows the user to input VOC and NOX emissions
in units of kg/km2. The hourly emission densities are converted to fractions
of initial concentrations within the program based on the initial NMOC and NO,
concentrations, and the initial mixing height (in meters). This procedure is
described in EPA (1989). The first MASSEMISS line contains the number of hours
31
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emissions are to be added, the initial NMOC and NO, concentrations, and the
beginning mixing height. The next line contains up to 7 hours of VOC emissions
in kg/km2. The following lines either continue VOC emissions or NO, emissions.
3.1.8 Consideration of Carbon Monoxide
The CREDIT option allows for post-8 a.m. CO emissions in EKMA
calculations. The first line of the CREDIT option contains the number of hours
emissions are-to be added, expressed as a negative number. This number must match
the number of hours on the MASS option. The initial mixing height is also entered
on this line. The second line contains the present-day 6-9 a.m. CO concentration,
the present-day CO concentration in the surface layer, the present-day CO aloft,
the percent change in CO emissions for the future year, future CO in the surface
layer, and future CO aloft. The third line contains hourly emissions of CO in
mass units. If the user inputs a present-day 6-9 a.m. CO concentration, that
value will be reduced in the future-year calculations by the percent change in
CO emissions that is entered for the future year.
3.1.9 Biogenic Emissions
The BIOGENICS option is used to input post-0800 emissions of up to
five biogenic species. The CBM-4 mechanism treats one biogenic species (isoprene)
explicitly. Other biogenic species are expressed as CBM-4 species according to
the methodology outlined in EPA (1989). The first line in the BIOGENICS option
contains the four letter code "BIOG" to invoke the BIOGENICS option followed by
the number of hours of emissions of the biogenic species. Note, a negative number
of hours is entered to be consistent with the MASS option. The third item on
the first line is the number of biogenic species with post-0800 emissions. Up
to five biogenic species can be input. The initial mixing height (in meters)
32
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is entered next. The mixing height is used to convert hourly emission densities
to concentration units required by the OZIPM-4 program.
The next set of lines (lines 2 to 5) are repeated for each biogenic species
up to the number specified in columns 21-30 of the first line. The second line
of the BIOGENICS option contains the name of the biogenic species. The only
biogenic species which requires an exact spelling is isoprene (ISOP) since it
is a species found in the photochemical mechanism. Note that ISOP must be in
capital letters. The next item (located in columns 11-20) on the second line
contains a flag to tell OZIPM-4 that the species is treated explicitly in the
photochemical mechanism. A nonzero positive value would tell OZIPM-4 that the
species is to be treated as a mixture of CBM-4 species. Currently, for isoprene,
the flag would be set to zero. The next items on line 2 are the present-day
biogenic concentrations transported in the surface layer and entrained from aloft
(in units of ppm). The percent change in biogenic emissions for the future year
is entered next, followed by the future-year concentrations transported in the
surface layer and entrained from aloft.
The third line of the BJOGENICS option contains the species molecular
weight in units of gm/mole. If the flag located in columns 11-20 of line 2 is
nonzero, the next lines contain the species bond fractions apportioned to the
CBM-4 species. The bond fractions must be input in the following order: ETH,
OLE, ALD2, FORM, TOL, XYL, PAR, and NR.
The next set of lines in the BIOGENICS option contains the hourly emission
densities in units of kg/km2. Note, the BJLQGENICS option can be used to input
only initial and aloft biogenic concentrations by entering small emission
densities (e.g., 0.0001) for each of the hours of emissions.
33
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3.1.10 Reactivity of Initial Mix and VOC Emissions
Organic reactivity and the initial N02/NOX ratio for both the 0600--
0900 ambient mix and the VOC and NO, emissions are input with the REACTIVITY
option. The following entries must be made on the REACTIVITY line:
The number of organic species; and
The N02/N0, ratio
If the number of organic species is nonzero, the next line(s) describes 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 numbers
entered earlier. The sum of the organic fractions should normally be equal to
one. Note that the carbon fractions and N02/N0» ratio for both the initial mix
and the subsequent emissions must be identical. The default values for the
organic fractions are set to the values recommended in Section 4.
3.2 OUTPUT OPTIONS
Output options are of three types:
(1) Perform a single simulation;
(2) Estimate VOC control requirements automatically without generating
an isopleth diagram; and
(3) Estimate VOC control requirements by generating an isopleth diagram.
A single simulation is performed using the CALCULATE option. The second
option (EKMA) estimates the VOC control requirement based on inputs of an hourly
ozone concentration (generally the daily maximum value observed on the day being
simulated) and NMOC/NO, ratio into OZIPM-4. The third option (ISOPLETH) requires
the generation of at least one isopleth diagram in which all calculations are
performed on the diagram.
34
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All three options are discussed in detail in the following paragraphs.
3.2.1 Performing a Single Simulation (CALC)
Individual simulations can be performed at specified initial NMOC and
NO, concentrations using the CALCULATE line. 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 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 is activated, the user can then specify the simulation
time (in minutes) for which concentrations of all species, current reaction rates,
etc., will be printed. The number of minutes after the simulation starting time
as 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 changes, etc., are printed.
After the simulation has ended, a concentration versus time profile is printed
for ozone.
3.2.2 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.
35
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When the EKMA option is used, the user must supply information on the ozone
concentration to be reduced to the level of the U. S. NAAQS (0.12 ppm), the
NMOC/NO, ratio to be used in the calculation, and the percent change in NO,
emissions. In addition, changes in CO levels should be considered. Changes in
CO are considered with the CREDIT option, which should be run in conjunction with
the EKMA option. The calculations in EKMA 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 design point is first
located by finding the initial NMOC and NO, concentrations (with the specified
ratio) that produce the desired ozone concentration (within 0.0005 ppm). A post-
control point is then found by first adjusting the base-case NO, point to reflect
the change in NO, emissions input by the user, and then finding the initial NMOC
concentration that, along with the adjusted NO, concentration, will produce an
ozone value of 0.12 ppm (again, within 0.0005 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.
Following Gipson (1984), the EKMA option is activated by an input record
with the code word EKMA located in Columns 1-4. The design ozone value is then
placed in the first numeric field of the EKMA input record. The second numeric
field of this record contains the NMOC/NO, ratio. The percent change in NO,
emissions that is expected between the base case and the post-control time periods
is coded in the third numeric field. This value should be entered as the percent
change. Thus, a positive entry corresponds to an increase, and a negative entry,
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 is used to signify a
change in transport conditions. If the same transport conditions are assumed
36
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for the base case and post-control case, this entry may be left blank. Otherwise,
a numeric entry (e.g., 1.0) denotes that transport conditions to be used for the
post-control case are different from those used for the base case, and these new
values are coded in the next input record.
The first two fields of this next input record contain the surface and
aloft ozone concentrations (in ppm), respectively. If a negative value is input,
then future-year ozone transport is estimated using the curves de-scribed in EPA
(1989) and shown in Figure 3. As noted in EPA (1989), cities in the ROMNET domain
should follow alternative procedures which are currently being developed for
preparation of present and future levels of ozone and precursors aloft. The third
field contains the concentration of NMOC transported in the surface layer for
the post-control situation. It is recommended that this value be set to zero.
The fourth field represents the concentration of NMOC transported aloft for post-
control conditions. It is recommended that this value be set to 24 ppmC if the
default NMOC aloft conditions are used. The next two fields (five and six)
contain the future NO, surface and aloft transport levels (in ppm). The user
should note that the structure of this input record is similar to that of base-
case transport level will be used for the post-control case. Also, no provisions
are included for making any changes to the composition of NMOC used in the
simulations (i.e., the same NMOC transport composition will be used for both base
case and post-control point).
The last line of the EKMA option contains the median 0600-0900 NMOC and
NOX values, which are used internally by OZIPM-4. This line is also used to
input the base-year NMOC and NOX concentrations (in units of ppmC and ppm) in
Columns 31-40 and 41-50 if the user already has this information from single
37
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IO
OJ
c
o
on
O
a.
o
IVJ
o
3Nozo
38
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CALC runs or from previous simulations. If a negative NMOC/NO, ratio is input,
OZIPM-4 will read the base-year location and skip to the future-year control
estimates. This capability saves computer time and costs.
As just described, the EKMA option causes the program to compute the VOC
reduction (in percent) needed to lower the base ozone to 0.12 ppm. Another option
available to the user is the ability to generate supplemental 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 percentage change in 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 predicted ozone concentrations will also be written to a user-
defined file, which might be used for subsequent analysis or graphical display
One output record is written to the file for each EKMA option that is activated.
The output format consists of 11 fields, each 5 columns wide. The first field
(Columns 1-5) contains the base-case ozone value. The remaining 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 is declared in the sixth numeric
field.
3.2.3 Generating an Isopleth Diagram (ISOP)
Up to six additional options can be used when generating an isopleth
diagram: ISOPLETH, TITLE, PLOT. SPECIES. ACCURACY, and ALREADY. These options
are described next.
3.2.4 ISOPLETH Potion
In all OZIPM-4 isopleth diagrams, the origin represents 0.0 initial
0600-0900 a.m. NMOC concentrations (ppmC) and 0.0 NO, concentrations. The
39
-------
maximum NMOC and NO, 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 putting 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 maximum NO, concentration should be placed
in the field of Columns 21 through 30.
Any number can be used for the desired maximum NMOC and NO, concentrations.
However, because the scales on the abscissa and the ordinate are divided into
ten and seven divisions, respectively, only certain values of the maximum will
produce even markers. Thus, to produce an easy-to-use diagram, the NO, maxima
should be evenly divisible by seven (e.g., 0.14, 0.21, 0.28, 0.35, etc.). Similar
consideration should be given to selecting 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 1 ine or 1 ines 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.
(OZIPM-4 does not read past Column 70 on any line except the program title line.)
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 set 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
40
-------
31 to 40. The user enters the values for each set of isolines after the ISOPLETH
1 ine.
3.2.5 TITLE Option
The title can be changed by inserting a line with the word TITLE
followed 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, CALCULATE, or EKMA lines.
3.2.6 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 line. 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 4. If the user wishes
to reset any of these values, it is recommended 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
41
-------
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 value in Columns 21-30. The absolute value
of the number entered represents the user's choice of pattern and thickness.
This number varies with different computer systems.
3.2.7 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 an N0? or PAN (peroxyacetylnitrate) isopleth. 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 1-hour values for the species of interest. Isopleth
diagrams will be generated for all species of interest when the ISOPLETH option
is used, as noted earlier. If the SPECIES line is not used,, the program will
be set to the default species 0, (ozone). The SPECIES option can also be used
with the CALCULATE option to generate concentration-time plots for the species
of interest.
3.2.8 ACCURACY Potion
The ACCURACY option controls the number of simulation points used in
generating an isopleth diagram. The OZIPM-4 performs 121 simulations. Use of
the ACCURACY option is not recommended for routine applications of OZIPM-4. The
spline tension factors used for the spline interpolation routines are specified
in Columns 41-50 and 51-60. Since the ISOPLETH option requires greater amounts
42
-------
of execution time, the user is advised to perform several single calculations
near the maximum NMOC and NOX concentrations to assure that the design ozone
isoline occurs near the upper right portion of the diagram. Poor choices for
the maximum NMOC and NO, concentration can lead to isolines occurring off the
diagram or may be compressed into a small part of the diagram.
3.2.9 ALREADY Option
Results from previous simulations 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 NO, scales, and the city-specific
options. Such a situation could occur when:
An initial run is terminated because of a time restriction;
The user wishes to repeat the run with the PLOT option to obtain a CALCQMP-
generated plot; or
The user wishes to alter the tension factors used in the interpolation
schemes;
The user wishes to plot an isopleth for a species other than the first
species specified by the SPECIES option.
To input the results of previous runs, the number of completed simulations
is entered in the first numeric field (Columns 11-20) of the ALREADY option.
The results of those simulations must be entered on the 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 initial NO, concentration, and Field 3 (Columns
21-30) contains the resulting maximum 1-hour average 03 (or other species)
concentration. If a negative number of completed simulations is entered, then
OZIPM will read the completed simulation results from an external file
automatically generated by the OZIPM from the previous run.
43
-------
4.0 USING THE CBM-4 IN OZIPM-4
The carbon bond concept (Whitten, Hogo, and Killus, 1980) was developed
mainly to simplify chemical kinetics mechanism use in atmospheric applica- tions.
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-4. The most recent documenta- tion for
using carbon bond chemistry in EKMA can be found in Killus and Whitten (1984),
Gipson (1984), and Hogo and Whitten (1985). The detailed development of the CBM-
4 is documented in Gery, et al (1988).
The carbon bond mechanism (CBM-4) is actually a hybrid of expl icit chemistry,
surrogate approximations, and lumped/generalized chemistry designed to simulate
the broad features of urban smog chemistry. Explicit chemistry is used to treat
the inorganic and carbonyl species plus the chemistries of ethene, toluene, and
xylene. Surrogate approximations are util ized to treat mono-substituted aromatics
such as propylbenzene and di-substituted aromatics such as diethylbenzene. The
carbon bond lumping method is used primarily for paraffins and olefins.
Each part of the CBM-4 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 of organics/NO, systems (Gery, et al, 1988).
In addition, the entire CBM-4 was used to simulate a new series of auto exhaust
and synthetic auto exhaust experiments involving a variety of conditions. Most
of the smog chamber experiments used for CBM-4 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-4
also successfully simulated multiple day experiments using a synthetic urban
44
-------
mixture of hydrocarbons performed in the outdoor dual smog chamber at the
University of California at Riverside (Gery, et al, 1988).
In this section, a description of the CBM-4 and information for its use in
OZIPM-4 is presented.
4.1 DEFAULT CBM-4 MECHANISM
The default chemical mechanism implemented in OZIPM-4 is the CBM-4 mechanism
presented in Appendix A. The CBM-4 mechanism consists of 34 chemical species
and 82 chemical reactions. The CBM-4 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 (acetaldehyde)
I SOP 5
NR 1
The species NR represents that portion of different molecular species treated
as unreactive. Several species whose concentrations do not vary (such as 02
and N2) are lumped in with the rate constant. The default concentration of HZ0
used in the CBM-4 corresponds to 50 percent relative humidity (20,000 ppm) at
approximately 303°K.
The CBM-4 mechanism shown in Appendix A is that discussed by Whitten and
Gery (1986) except that one reaction has been added. The following reaction,
45
-------
-1
NR - NR k = 1 min
is added to account for the nonreactive species.
4.2 DEFAULT PHOTOLYSIS RATE CONSTANTS
The CBM-4 chemical mechanism contains 11 photolysis reactions that vary
with solar zenith angle (see Table 2). The- photolytic rate constants for N02
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), are the recommended
j-values and are given in 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 N02 photolysis. The
photolytic rate constants for these reactions can be described by applying a
single multiplication factor to the N02 photolytic constants. (For example,
the multiplication factor for Reaction 8 is 0.053).
Seven of the reactions in Table 2 have photolysis rates that vary with
zenith angle independently of NOZ photolysis. The default ratios to N02 photolysis
for four of these reactions (Reactions 9, 38, 39, and 45) are stored in OZIPM-
4 and are shown in Table 4. A multiplication factor of 1.0 is entered into the
rate constant slot of the reaction lines 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); HZ0Z has a zenith-angle dependency that is similar to
the photolysis of formaldehyde to stable products (Reaction 39). We therefore
46
-------
use the zenith-angle-dependent ratios given in Table 4 as default values for these
reactions and multiply the resulting 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.
4.3 DEFAULT VOC AND NMOC REACTIVITIES
The organic species in the CBM-4 mechanism (see Table 1) are the same as
those found in the CBM-3 mechanism (Killus and Whitten, 1984; EPA, 1984), except
that CARB (from the CBM-3) is divided into FORM and ALD2, ARO (from the CBM-3)
is divided into TOL and XYL and ISOP is added. Therefore, many of the procedures
described by EPA (1984) for the use of the CBM-3 in EKMA apply to the CBM-4
mechanism. Table 5 shows the recommended transported NMOC concentrations in
the surface layer and aloft along with the default carbon fractions associated
with the transported NMOC. Since OZIPM-4 does not contain any default
concentrations for transported NMOC and aloft NMOC, it is recommended that the
concentrations shown in Table 5 be used with CBM-4 when no specific measurements
are available. Table 6 contains the default composition for the 0600-0900 NMOC
mix and VOC emissions.
Reactivities of NMOC in numerous cities have been computed based upon KO,,
values. KO,, values are rate constants which give a measure of the reactivity
of a class of compounds with OH radicals. The weighted sum of these K^ values
gives an estimate of the overall reactivity of the NMOC mix.
47
-------
TABLE 2. CBM-4 Photolysis Reactions
Reaction
Number
1
8
9
14
23
34
38
39
45
69
74
Multipl ication
Reaction
NOZ + h v -*
03 + h v -»
03 + h v -»
N03 + h v -»
(3P) + 0.11
HN02 + h v
HA + h v -
FORM + h v
FORM + h v
ALD2 + h v
+ FORM
OPEN + h v
MGLY + h v
NO + 0
0(3P)
0('D)
0.89 NO, + 0.890
NO
- NO + OH
* 20H
- 2H02 + CO
-» CO
-» XOZ + 2H02 + CO
- C20, + H02 + CO
- C203 + H02 + CO
Photolysis
Rate
See Table 3
0.053 x k,
See Table 4
33.9 x k,
0.1975 x ki
0.189 x k39
See Table 4
See Table 4
See Table 4
8.40 x k3a
8.96 x k38
48
-------
TABLE 3. NO, PHOTOLYSIS RATE CONSTANTS STORED IN OZIPM-4
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"
49
-------
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The Kw value for an NMOC mix can be determined using the following equation:
K^~= PAR * 1203 + ETH * 5960 + OLE * 21000 + ALD2 * 12000 + TOL *
1307 + XYL * 4525 + FORM * 15000 + ISOP * 28400
Where: K^~is the average K,,, value for the NMOC mix, PAR is the fraction
of the mix considered paraffin (based upon the CBM-4 splits).
A typical city is expected to have an average K^ value that'falls between
2700 and 3600 min"1. If the computed K value, based upon a city-specific NMOC
distribution, does not fall within this range, the process of determining the
city-specific distribution should first be redone to check for errors. If no
errors are found, the default reactivity should be utilized.
Requests to use reactivities other than the default must be reviewed and
approved by the appropriate Regional Office in cooperation with the Model
Clearinghouse.
4.4 SELECTING A USER-SPECIFIED ORGANIC REACTIVITY
If 0600-0900 ambient organic measurements are available, they may be used
to calculate organic reactivity rather than using the default carbon fractions
that are stored in OZIPM-4. Table 7 shows how to determine the CBM-4 fractions
from 0600-0900 a.m. ambient data reported in ppmC.
The following paragraphs describe step-by-step how the organic reactivity
is defined based on the ambient measurements shown in Table 7. Before we discuss
these procedures, we note that, in general, ambient measurements are reported
in the following-units:
ppm (parts per million)
pphm (parts per hundred million)
51
-------
TABLE 5. DEFAULT NMOC FRACTIONS USED IN OZIPM-4
Carbon Fraction
Transported
Species Surface Layer
ETH
OLE *
ALD2 *
FORM *
TOL *
XYL *
PAR *
I SOP *
NR *
Total NMOC *
(ppmC)
Aloft Layer
0.034
0.020
0.037
0.070
0.042
0.026
0.498
0.000
0.273
0.030
*Assume to be zero.
52
-------
TABLE 6. DEFAULT COMPOSITION FOR INITIAL NMOC MIX AND VOC EMISSIONS
Bond Type
ETH
OLE
ALD2
FORM
TOL
XYL
PAR
I SOP
NR
Default Value
0.037
0.035
0.052
0.021
0.089
0.117
0.564
0.000
0.085
*Fractional values (i.e., 3.7 percent of the carbon in a measured NMOC
concentration is assumed to be Ethylene)
53
-------
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Table 7b
Compound
OLE
PAR
TOL
XYL
FORM
-ALD2
ETH
NR
NMOC
ppm
.026
1.290
.030
.020
.003
.003
.043
.213
Carbon
Number
****
2
1
7
8
1
2
2
1
NMOC
ppmC
.052
1.290
.21
.160
.003
.006
.086
.213
Carbon
Fraction
.026
.638
.104
.079
.001
.003
.043
.105
Adj
Carbon
Fraction
.026
.638
.104
.079
.021
.033
.043
.105
Compound
OLE
PAR
TOL
XYL
FORM
ALD2
ETH
NR
Final**
Carbon
Fraction
.025
.608
.099
.075
.020
.031
.041
.100
****
From Table 1
** - Totals adjusted to 1.00
56
-------
ppb (parts per billion)
/zg/m3 (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 molecular
weight or the molecular weight of carbon is used). In general, chemical
mechanisms are based on molecular reactions or the number of molecules involved.
The first three units presented above are in the units necessary 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:
^ - O.OJ44 x C^'
where MW is the molecular weight in units of g/mole of the organic compound.
Molecular weights for many compound 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. (Also shown in Table B-l).
Table 7 shows ambient organic compound measurements in the Los Angeles
area (Calvert, 1976). The measurements are reported in molar units (ppmC in
this case). To obtain the carbon bond reactivity, one must convert the readings
from ppmC to ppm. This is done by dividing the concentration in ppmC by the
carbon number for the compound. Once the concentrations are in ppm, one must
assign the individual carbon atoms of each organic compound to the appropriate
carbon bond group according to Table B-2 in Appendix B. Table B-2 shows the
assignment for each carbon atom from the molecular compound to the carbon bond
57
-------
groups. For example, the organic compound C3H, (Propene) shown in Table 7
comprises one OLE and one PAR. Thus, of the three carbon atoms of propene, two
are assigned to OLE (because each OLE group contains two carbons), and one is
assigned to PAR. To calculate the concentrations of OLE and PAR from propene,
we multiply the number of each bond group by the concentration of propene (in
ppm). Thus, the propene concentration of 0.0087 ppm produces 0.0087 ppm of OLE
and 0.0087 ppm of PAR. As another example, Appendix B shows that benzene (C8HS)
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 7b. 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 2. These valuer are then divided by the
total NMOC (2.021 ppmC) to obtain carbon fractions.
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 are carbonyls. Of the 5 percent, 60 percent is ALD2 and 40
percent is 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 7b. Please note that the individual carbon fractions must be
58
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adjusted so that they total 1.00 and not 1.05. For this example, the numbers
shown in Column 5 of Table 7b would be input into the OZIPM-4 program if the user
chose not to utilize OZIPM-4's default assumptions concerning reactivity.
59
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5.0 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 OZIPM-4 program on a specific facility.
The system structure of OZIPM-4 is shown in Figure 4. The program retrieves
card-image input, and produces line printer output. Two optional output files
may also be generated by the user. The first is an output file that contains
the data needed to produce an isopleth diagram on an off-line plotter. The
second file contains information on the change in ozone as a function of VOC
emission reduction that is produced by the EKMA routine.
A simulation section controls the individual model simulations, and an
interpolation and plotting section controls the generation of isopleth diagrams.
OZIPM-4 also contains a section to directly estimate the VOC control calculations;
the EKMA routine.
5.1 FORMAT OF INPUT DATA
The options in OZIPM-4, which were discussed in Section 3, are listed in
alphabetical order in Table 8." For each option, the locations of the different
parameters on the appropriate lines are shown. The order of the OZIPM options
in the input file is not important except for the ISOPLETH. EKMA. and CALCULATE
options. Any options to be activated for simulations must precede these three
options. One other exception is that the TIME option must precede the DILUTION
option. Consequently, the following order is recommended. Options used to input
city-specific information (PLACE. TIME. DILUTION, TEMPERATURE, EMISSIONS.
CREDIT. REACTIVITY, TRANSPORT, B10GENICS and WATER, etc.) should be
"For convenience, Table 8 appears at the end of this section.
60
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listed first. The next group of options affects some of the operational aspects
of OZIPM (ACCURACY, ALREADY. PLOT, and SPECJES). 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. PJLAC, etc.)
that activate an option must begin in Column 1. Each 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 integer values. Additional data lines are asso- ciated 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
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 DF 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 line is in the first numeric field, the default value of 118.25 will be
assumed for the second numeric field, 7.0 for the third, etc.
5.2 PROGRAM-GENERATED ERROR MESSAGES
This section discusses potential output error messages produced by OZIPM-
4. Two types of error messages can be generated:
(1) Fatal error messages--messages caused by problems that immediately
halt any further computation.
62
-------
(2) Nonfatal error messagesmessages caused by problems that do not cause
an immediate halt in computation.
These types of messages are discussed next.
5.2.1 Fatal Error Messages
Seven fatal error messages can occur during OZIPM runs. Five of these
occur because the integration scheme cannot proceed further.
Descriptions of each message are included here:
THE LOWEST OZONE LINE CANNOT BE PLOTTED; INCREASE THE MAXIMUM
HC AND NO, VALUES
If the concentration of ozone predicted from the maximum NMOC and NO,
concentrations (listed on the ISOPLETH line, or NMOC = 2.0, NO, = 0.14 by
default) is less than the lowest ozone isopleth line to be plotted, the
program will stop. The user can fix this problem either by increasing the
maximum NMOC or NO, concentrations or by reducing the concentrations at
which ozone isopleths are to be plotted.
NO LINES CAN BE PLOTTED; BACKGROUND ONLY PRODUCES TOO MUCH
OZONE PPM
This message is the opposite of the previous message. If the amount of
ozone predicted at NMOC and NO, concentrations of 0.0 is greater than the
highest ozone isopleth line desired, the program will stop.
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
procedures:
63
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Check input to be sure all data are correct (e.g., check NMOC and NO, values
on a CALCULATE option, check for negative error tolerance on the ACCU option
line, and so on).
Raise the value of the error tolerance, if necessary, by adjusting the
value in the third field of the ACCURACY option.
Redefine the density of simulations (e.g., change the maximum NMOC or NO,
concentrations).
As a last resort, alter the simulation conditions slightly (e.g., change
emissions, dilution, etc.).
5.2.2 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.
5.3 COMPUTER CONSIDERATIONS
The OZIPM-4 program consists of one main program and 55 subprograms. It
requires about 30,000 16-BIT words of core in a PRIME 750 computer system.
Typical run times with the ISOPLETH option on the IBM 3090 computer are usually
less than 5 minutes. Complete listings of the source code are shown in Volume
2. Also included in OZIPM-4 are five calls to CALCOMP subroutines.
The following paragraphs discuss special language considerations, use of
CALCOMP routines, and computer control language.
5.3.1 Language Considerations
Although OZIPM-4 has been written to conform with ANSI standard FORTRAN
language, certain features of the code 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 comouter system. Currently, UROUND is set to the
64
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round-off error of 2.4 x 10'7 associated with a PRIME 750 computer system. To
reset UROUND, line B55 in the BLOCK DATA routine should be changed as follows:
DATA UROUND/user's round-off error/
UROUND is calculated from the number of significant digits (N) used for the
mantissa of a floating point -constant:
UROUND = 2'".
For the PRIME 750 computer, each word contains 32 BITs, of which 22 are used
for the mantissa. Thus, 2"2Z is equal to approximately 2.4 x 10"7. This is 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 1038. Hence, the maximum value for the exponent
of e is
e£wm* -10",
i.e., EXPMAX is 87.4 for the PRIME computer, the value currently set in OZIPM-
4. To reset EXPMAX, the user must change line B55 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
65
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is the case, line AG13 in subroutine NSSFAC must be modified to be REAL instead
of INTEGER.
5.3.2 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,TC,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
lines 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. Users should check to ensure that the five routines 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 presented in this section. Table 9 lists the files and the FORTRAN file unit
numbers used by OZIPM-4.
66
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TABLE 8. INPUT FORMAT FOR OZIPM-4 OPTIONS
Option Line No. Column Contents
ACCURACY Increase or reduce the mathematical accuracy of the isopleth
diagram by using 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
67
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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 NO, concentration
21-30 Maximum 1-hour average ozone
concentration, ppm
31-40 Maximum 1-hour average
41-50 concentrations (ppm) of any
51-60 other species for which
61-70 isopleths are to be constructed. 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 only be used with the ISOPLETH options.
fift
-------
TABLE 8 (Continued)
Option Line No. Column Contents
BIOGENICS Allow for post-0800 biogenic emissions. If the BIOG option is not
used, defaults are no post-0800 biogenic emissions, and no
transported surface concentrations and aloft concentrations of
biogenics.
1 1-4 BIOG
11-20 Number of emission hours. Must be equal to
number of hours set in EMIS or MASS
options. (Expressed as a negative number)
21-30 Enter the number of biogenic species
(DF=0, max=5).
31-40 Initial mixing height. Used to convert
mass units in kg/km2 to ppm. Units must be
in meters.
The next set of lines are repeated for each biogenic species.
2+ 1-4 Species name. (Note: If Isoprene is used
then the default name should be I SOP).
11-20 Flag to treat biogenic species as a
specific molecular species or as Carbon
Bond IV species (Enter a nonzero value in
order to treat the biogenic species as CB-
IV species). Note: Isoprene is the only
biogenic species currently treated
specifically in the C8-IV mechanism.
21-30 Present-day concentration transported in
the surface layer (DF=0)
31-40 Present-day concentration transported
aloft (DF = 0.0)
41-50"" Percent change in biogenic emissions for
the future year
"Not -jsed /nth -LALC and I SOP options.
69
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TABLE 8 (Continued)
Option Line No. Column Contents
51-60** Future-year concentration transported in
the surface layer (DF=0)
61-70** Future-year concentration transported
aloft (OF = 0.0)
71-30 Not read
3+ 1-10 Species molecular weight (Units of
gm/moles)
4+ 1-10 If a nonzero value is entered on
(optional) 11-20 columns of line 2, the species profiles by
bond group of the biogenic species is
entered here.
11-20 The species profiles should be in the
following order: ETH, OLE, ALD2, FORM,
TOL, XYL, PAR, and NR.
61-70 Continue on next line (if necessary).
71-80 Not read
5+ 1-10 Present-day hourly biogenic emissions
(kg/km2)
11-20 (continue on next line if necessary)
61-70
**Not used with CALC and ISOP option
70
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TABLE 8 (Continued)
Option Line No. Column Contents
CALCULATE Perform a single simulation with the initial NMOC and NO,
concentrations specified on this line.
1 1-4 CALC
11-20 NMOC concentration
21-30 NO, concentration
31-40 Information option; entry of any
positive 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)
71
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TABLE 8 (Continued)
Option Line No. Column Contents
CREDIT Allow for post-8 a.m. CO emissions in EKMA calculations.
Defaults are no post-8 a.m. CO emissions, 1.2 ppm CO for the
6-9 a.m. measurement and 0.5 ppm CO aloft.
1 1-4 CRED
11-20 Enter a negative number to defeat use
of this option in multiple runs.
21-30 Number of emission hours entered as a
negative number. Must be equal to
the number of hours set in MASS *
option.
31-40 Initial mixing height.
2 1-10 Species names. CO is the only
name allowed.
11-20 6-9 a.m. present day CO concentration
21-30 Not read
31-40 Present day CO transported aloft (DF
= 0.5)
41-50 Percent change in CO emissions and 6-
9 a.m. concentration for the future
year
51-60 Not read
61-70 Future year CO transported aloft
3 1-10 Present hourly emissions of CO
11-20... in kg/km2
-------
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, meters
(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 = 0800)
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
73
-------
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/NO, ratio (If the value is
negative, the base-year NMOC and NO,
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 NO, levels.)
31-40 Percentage change in NO, emissions;
positive number for increase,
negative number for decrease (DF = 0)
41-50 Change in transport option indicator;
if nonzero, input line 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 on
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 2, Columns 61-70. Any
nonzero value may be used as the
flag.
74
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TABLE 8 (Continued)
Option Line No. Column Contents
EKMA The next line is included only if a nonzero entry is specified on
line 1 for the transport option (41-50) and/or the flag option
(61-70)
2 1-10 Concentration of ozone transported
(optional) in surface layer for post-control
conditions, ppm; (DF = base-case
level). A negative value activates
the use of the future ozone transport
estimate curves shown in Figure 3.
(A value less than -100 activates the
use of the dashed line shown in
Figure 3.)
11-20 Concentration of ozone transported
aloft for post-control conditions,
ppm; (DF = base-case level). A
negative value activates the use of
the future ozone transport estimate
curves shown in Figure 3. (A value
less than -100 activates the use of
the dashed line shown in Figure 3.)
21-30 Concentration of NMOC transported in
the surface layer for postcontrol
conditions, ppmC; (DF = base-case
level).
31-40 Concentration of NMOC transported
aloft for post-control conditions,
ppmC; (DF = base-case level).
41-50 Concentration of NO, transported in
surface layer for post-control
conditions, ppm; (DF = base-case
level)
51-60 Concentration of NO, transported aloft
for post-control conditions, ppm; (DF
= base-case level)
75
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TABLE 8 (Continued)
Option Line No. Column Contents
The following line must be included.
EKMA 3 1-10 Measured 6-9 a.m. NMOC (value used in
emission density calculations) (DF =
0)
11-20 Measured 6-9 a.m. NO, (value used in
emission density calculations) (DF =
0)
21-30 Calculated NMOC that yields base case
03. Declared if a negative NMOC/NO,
ratio is entered on line 1(DF = 0)
31-40 Calculated NO, that yields base case
03. Declared if a negative NMOC/NO,
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.)
76
-------
TABLE 8 (Continued)
Option Line No. Column Contents
ISOPLETH Construct isopleth diagrams for 0, and other species according
to the input parameters. Default isopleths for 03 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 NO, 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 1-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 PLOT option.
2 1-10 Ozone concentration of 1st
(optional) isopleth, ppm
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
77
-------
TABLE 8 (Continued)
Option
Line No. Column
Contents
3 . 1-10 Ozone concentration of 8th
(optional) . isopleth, ppm
(optional)
61-70 Ozone concentration of 14th isopleth, ppm
1-10 Ozone concentration of 15th
isopleth, ppm
51-60 Ozone concentration of 20th isopleth, ppm
78
-------
TABLE 8 (Continued)
Option Line No. Column Contents
MASSEMISS Used to supply mass emission densities through which post-0800
emission fractions are computed.
- 1 1-4 MASS
11-20 Number of hours of emissions (max =
24.)(expressed as a negative number)
21-30 Initial NMOC concentration (used to
compute NMOC emission fractions, ppmC)
31-40 Initial NO, concentration (used to compute
NO, emission fractions, ppm)
41-50 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/km'
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 NO, emission density for hour 1,
kg/km2
11-20 NO, emission density for hour 2,
kg/km2
61-70 NO, emission density for hour 7, kg/km2
79
-------
TABLE 8 (Continued)
Option Line No. Column Contents
PLACE Input city-specific information on light intensity. Default
values correspond to Los Angeles on June 21, 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
(optional) entered anywhere in columns 1-24. Include
this line only if a new value is entered
for the latitude or longitude on the
previous 1ine.
80
-------
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.; (OF = 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; (DF = 8.5)
41-50 Length (in inches) of the ordinate (NO,
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)
81
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TABLE 8 (Continued)
Option Line No. Column Contents
REACTIVITY* Contains site-specific information on organic reactivity and
NOZ/NO, ratio for the initial 6-9 AM mix and the VOC and NO,
emissions.
1 1-4 REACT
5-10 Not read
11-20 The number of primary organic species in
the chemical mechanism (DF=9)
21-30 The NO^NO, fraction
2 1-10 The reactivity for each of the
organic species (up to 7 on a
line) represented 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 5, Section 4.
82
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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 (DF = 1).
Max = 5
21-80 Not read
1-4 The alphanumeric symbol of the
11-14 species of interest; left-
21-24 justified (DF = 03 [ozone])
31-34
41-44
45-80 Not read
83
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TABLE 8 (Continued)
Option
Line No. Column
Contents
I£M££RATURE
A varying diurnal 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
2+
(optional)
1-4
11-20
21-30
31-40
41-50
51-60
61-70
71-80
1-10
TEMP (OF = 303 K)
Number of hours (n) of varying temperature
(MAX - 24)
Temperature at time t = 0
Temperature at time t = 1 hr
Temperature at time t = 2 hr
Temperature at time t = 3 hr
Temperature at time t = 4 hr
Not read
If more than 4 hours of values, continue
on next 1ine
Continuation of temperature values
61-70
71-80
Not read
84
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TABLE 8 (Continued)
Option Line No. Column Contents
TIME Reset starting and ending times for simulations with this
option.
- 1 1-4 TIME
5-10 Not read
11-20 Starting time for simulations based on 24-
hour clock (DF = 0800)
21-30 Ending time for simulations (DF = 1800).
Note: Maximum difference is 24 hours
31-80 Not read
85
-------
TABLE 8 (Continued)
Option Line No. Column Contents
TITLE Input a new title. If this option is not activated, the
default title is "Standard Ozone Isopleth Conditions."
-- 1 1-4 TITL
2 1-72 The title can be placed anywhere in line
between columns 1-72
86
-------
TABLE 8 (Continued)
Option
Line No. Column
Contents
TRANSPORT Option for site-specific information on 03, N02, NMOC
transported in the surface layer and in' the air aloft that is
entrained as the mixing height 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 (ppm)
21-30 Ozone entrained from aloft (ppm)
31-40 If nonzero and positive:* Transported NMOC
in the surface layer (ppmC)
41-50 If nonzero and positive:* Total NMOC
entrained from aloft (ppmC)
51-60 Transported NO, in the surface layer (ppm)
61-70 NO, entrained from aloft (ppm)
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 following order:
ETH, OLE, ALD2, FORM, TOL, TYL, PAR, I SOP,
and NR.
61-70 Continue on next line (if necessary)
71-80 Not read
*The default carbon fractions for NMOC transport in the surface layer and for
NMOC aloft are given in Table 5, Section 4.
87
-------
TABLE 8 (Continued)
Option
Line No.
Column
Contents
TRANSPORT
(optional)
1-10
11-20
61-70
71-80
If a nonzero negative value
is entered in columns 41-50 of the total
NMOC entrained from aloft is entered here
(ppmC)
The fraction of the total NMOC
entrained for each of the organic
species entrained from aloft.
Continue on next line (if
necessary)
Not read
-------
TABLE 8 (Continued)
Option
Line No. Column
Contents
WATER
Allows for varying water concentration profile. This option
must follow the IFJJPerature option. Information is entered
regarding the number of hours with varying water concentra-
tions, the hourly relative humidity, and the atmospheric
pressure. The relative humidity values are read for the
initial time and at the end of each hour. If there are n
hours, there should be n+1 relative humidity values. If the
WATE option is not used, the default water concentration is
20000 ppm.
1
3+
(optional)
1-4
11-20
21-30
1-10
11-20
21-30
31-40
41-50
51-60
61-70
71-80
1-10
WATE (DF = 20000 ppm)
Number of hours of varying water
concentrations. (MAX = 24)
Enter the atmospheric pressure; units of
inches of Hg. (DF=29.92 inches of Hg which
is equal to 1 atm)
Relative humidity (in percent)
at time t * 0
humidity at time t = 1 hr
humidity at time t = 2 hr
humidity at time t = 3 hr
humidity at time t = 4 hr
humidity at time t = 5 hr
humidity at time t = 6 hr
Relative
Relative
Relative
Relative
Relative
Relative
Not read
Continuation of relative humidity
values
61-70
71-80
Not read
89
-------
TABLE 8 (Continued)
Option Line No. Column Contents
bbbb A blank line must follow all input lines to terminate the
program.
-.1 1-4 Blanks
90
-------
TABLE 9. FILES USED BY OZIPM-4
File
FORTRAN Read (R)/
Unit* Write (W)
Comment
Input file
Output file -»
ALREADY file
5
6
9
R
W
W
The 1 ine input deck
(line-image)
The output of the OZIPM-4
The results of each simul
results
ation on
ALREADY file
PLOT file (optional)
EKMA file (optional)
11
a 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
range option is invoked
*Each of the unit numbers can be changed in the OZIPM-4 program bymodifying
the following statement in the BLOCK DATA routine:
DATA IN/5/, IOUT/6/, IALN/9/, IALL/8/, IOZC/11/.
91
-------
6.0 EXAMPLE OZIPM-4 RUNS
This chapter outlines five OZIPM-4 runs which cover the basic output
options. First, a test case run will be discussed so that a prospective user
may ensure that OZIPM-4 is functioning properly on the user's computer
facilities. The subsequent sections deal with predicting peak ozone (CALC
option), making a VOC control es-timate without generating an isopleth diagram
(EKMA option)-_and generating a base and future case isopleth diagram (ISOP
option). .
6.1 OZIPM-4/CB-4 TEST CASE
When dealing with a model and chemical mechanism as complex as OZIPM-4 and
CB-4, special emphasis should be placed on ensuring that the program is
operating correctly. The easiest way to check is by comparison with a test
case. The input data for the test case has been kept simple in order" to avoid
the possibility of introducing errors that could be due to some of the other
model inputs. Thus, before proceeding to city-specific simulations,
replication of the test case simulation discussed here is recommended.
The input data required to generate the OZIPM-4 output for comparison with
the test case are shown in Table 10.
The output that is generated by OZIPM-4 using the inputs in Table 10 is
shown in Appendix C. Prospective users should find close agreement between
their output and that shown. However, some discrepancies will likely occur as
a result of differing computer systems. As a rule of thumb, predicted ozone
concentrations should agree to the third decimal place.
92
-------
TABLE 10. INPUT DATA FOR TEST CASE RUN
1 TITL
2 TEST CASE
3 CALC 1.0 .1
4
93
-------
6.2 PREDICTION OF PEAK OZONE
Table 11 shows the input structure for a sample case in which a single
simulation is to be conducted for the purpose of predicting peak ozone.
The output generated using this input stream is contained in Appendix D.
Worthy of note is the fact that the predicted ozone concentrations are printed
for each hour of the simulation period.
6.3 PERFORMING AN EKMA CALCULATION
In the past, ozone isopleth diagrams have been prepared in order to
determine the initial NMOC and NO, concentrations needed to reduce the daily
maximum ozone concentration to the level of the NAAQS. The new recommended
approach is to utilize the EKMA option to estimate a VOC control target. The
option is quicker than the use of the ISOPLETH option.
Table 12 shows the input structure for a sample case in which the EKMA
option is applied. The output generated by this example is contained in
Appendix E.
6.4 GENERATING A BASE CASE DIAGRAM WITH THE ISOP OPTION
The example discussed in this section is a follow-on to the one just
described. Suppose that, using the same model data, the goal is to generate
an ozone isopleth diagram rather than to use the EKMA option. The ISOP option
allows the user more flexibility concerning simulation of changes which occur
concurrently with changes in VOC and NO,. Ordinarily, two diagrams are
needed. As described in EPA (1989), these must be superimposed so that
controls needed to reduce current 03 (base case diagram) to the 0.12 ppm
(future case diagram) can be seen. The first diagram is presumed to represent
94
-------
TABLE 11. EXAMPLE INPUTS FOR PREDICTING PEAK OZONE
TITL -
EZAMPLS OF SINGLE CALCULATION
PLAC 38.829 90.206 6. 1988 6
T.TEST CITY "
DILD
TEMP
305.
KATE
80.
30.
THAN
iASS
9.42
1.75
8.11
1.60
BIOG
ISOP
68.12
0.
1.3
APIH
136.24
0.
0.
0.
2.0
CEED
CO
12.9
12.9
CALC
250.
11.
307.
11.
75.
30.
0. '
-11.
7.88
1.72
6.18
1.42
-11.
0.
0.
1.0
1.
.5
0.
1.8
0.
1.2
19.4
14.2
.8
1700.
294.
308.
29.95
50.
30.
.04
.80
7.54
2.10
5.65
1.78
2.
.0001
.1
.8
.0001
1.5
.2
1.2
-11.
0.
14.2
15.5
.08
0.
296.
306.
45.
35.
0.
.08
5.21
1.12
4.11
.90
250.
0.
.3
.8
0.
0.
.5
.9
250.
.5
11.6
20.7
0.
0.
299.'
305.
40.
40.
.03
250.
3.23
2.76
0.
.8
0.
0.
1.2
-50.
11.6
0.
Q
301.
304.
35.
0.
2.24
1.90
.0001
1.0
.0001
0.
1.8
0.
11.6
0.
304.
302.
30
wU .
.002
2.18
1.91
0.
1.5
0.
6.
2.5
5
V
11.6
95
-------
TABLE 12. EXAMPLE INPUTS FOR USING THE EKMA OPTION
TITL
EXAMPLE OF EWA OPTION
man. M
DIM
TEMP
305.
THIS
30.
30.
TEAK
HASS
9.42
1.75
8.11
1.60
3IOG
ISOP
68.12
0,
1.3
APIS
136.24
0.
0.
0.
2.0
CSED
CO
12.9
12.9
SKMA
.
.64
250.
11.
307.
11.
75.
30.
0.
-11.
7.68
1.72
8.18
1.42
-11.
0.
0.
1.0
1.
.5
0.
i.a
0.
1.2
19.4
14:2
.15
.84
.08
1700.
294.
308.
29.95
50.
30.
.04
.84
7.54
2.10
5.85
1.78
2.
.0001
.1
.8
.0001
1.5
.2
1.2
-11.
0.
14.2
15.5
8.
0.
0.
fl.
296.
306.
45.
35.
0.
.08
5.21
1.12
4.11
.90
250.
0.
.3
.6
0.
0.
.5
.9
250.
.5
11.6
20.7
-10.
.024
0.
Q_
299.'
305.
40.
40.
.03
250.
3.23
2.76
0.
.8
0.
0.
1.2
-50.
11.6
1.
0.
0.
.
301.
304.
35.
0.
2.24
1.90
.0001
1.0
.0001
0.
1.3
0.
11.6
0.
.002
304.
302.
30.
.002
2.18
1.91
0.
1.5
0.
6.
2.5
.5
11.6
o.
96
-------
existing, or base case, conditions. This can be accomplished by using the
same input stream that was used in the previous example, but simply replacing
the EKMA option with the ISOP option (see Table 13). Since no other
information is included on the ISOP input record, default values are used to
determine the NMOC and NO, scales on the resultant diagram. Appendix F
contains the OZIPM-4 generated output.
6.5 GENERATION OF FUTURE CASE DIAGRAM WITH THE ISOP OPTION
The final OZIPM-4 application example is another follow-on to the
preceding two examples. The isopleth diagram described in the preceding
section represented base case conditions. Assume now that a future case
diagram is desired in order to reflect projected changes in manmade transport
and future CO emissions. In this example, manmade transport of organic
compounds from 0.030 ppmC to 0.024 ppmC."""" CO emissions and the initial CO
concentration have been reduced by 50 percent. This is done by revising the
individual values in the CREDIT option. The future change field within the
CREDITIT option is used only with the EKMA option. As shown in Table 14,
these are the only inputs that are changed from those needed to generate the
base case diagrams. Appendix G contains the output, which differs only
slightly from that in Appendix F. The base and future case diagrams shown in
these appendices could then be used to compute the VOC emission reduction that
is needed to lower the ozone peak observed on this day to a level of 0.12 ppm.
"Such an estimate is arrived at by using Figure 3 of this document.
97
-------
TABLE 13. EXAMPLE INPUTS FOR GENERATING A BASE CASE
ISOPLETH DIAGRAM
TITL-
EXAMPLE OF BASE CASE ISOPLETH
PLAC '
TEST CITY
DILO
TEMP
305.
SATE
80.
30.
TfiAN
HASS
9.42
1.75
8.11
1.60
BIOG
ISOP
68.12
0.
1.3
APIS
136.24
0.
0.
0.
2.0
CBED
CO
12.9
12.9
PLOT
ISOP
.15
38.829
250.
11.
307.
11.
75.
30.
0.
-11.
7.58
1.72
8.18
1.42
-11.
0.
0.
1.0
1.
.5
0.
1.8
0.
1.2
19.4
14.2
0.
2.0
90.206
1700.
294.
308.
29.95
50.
30.
.04
.34
7.54
2.10
5.65
1.78
2.
.0001
.1
.8
.0001
1.5
.2
1.2
-11.
0.
14.2
15.5
0.
.28
6.
0.
296.
306.
45.
35.
0.
.08
5.21
1.12
4.11
.90
250.
0.
.3
.6
0.
0.
.5
.9
250.
.5
11.5
20.7
0.
1.
1988.
0.
299.
305.
40.
40.
.03
250.
3.23
2.76
0.
.8
0.
0.
1.2
-50.
11.6
0.
0.
6.
0.
301.
304.
35.
0.
2.24
1.90
.0001
1.0
.0001
0.
1.8
0.
11.6
0.
1.
21.
304.
302.
30.
.002
2.18
1.91
0.
1.5
0.
6.
2.5
.5
11.5
0.
98
-------
TABLE 14. EXAMPLE INPUTS FOR GENERATING A FUTURE CASE
ISOPLETH DIAGRAM
TITL
SXAHPLE OF FUTURE CASE ISOPLETH
PLAC
TEST CITY
DILO
TEMP
305.
SATE
80.
30.'
TSAH
MASS
9.42
1.75
8.11
1.60
BIOG
ISOP
68.12
0.
1.3
4PIN
136.24
0.
0.
0.
2.0
CHED
CO
6.45
6.45
PLOT
ISOP
38.629
250.
11.
307.
11.
75.
30.
0.
-11. -
7.68
1.72
6.18
1.42
-11.
0.
0.
1.0
1.
.5
0.
1.8
0.
1.2
9.7
7.12
0.
2.0
90.206
1700.
294.
308.
29.95
50.
30.
.04
.54
7.54
2.10
5.65
1.78
2.
.0001
.1
.8
.0001
1.5
.2
1.2
-11.
0.
7.1
7.75
0.
.28
8.
0.
296.
306.
45.
35.
0.
.08
5.21
1.12
4.11
.90
250.
0.
.3
.5
0.
0.
.5
.9
250.
.5
5.8
10.35
0.
1.
1988.
0.
299.
305.
40.
40.
.024
250.
3.23
2.76
0.
.8
0.
0.
1.2
-50.
5.8
0.
0.
6.
0.
301.
304.
35.
0.
2.24
1.90
.0001
1.0
.0001
0.
1.8
0.
5.8
0.
1.
21.
304.
302.
30.
.302
2.18
1.91
0.
1.5
0.
5.
2.5
.5
5.8
0.
.12
99
-------
REFERENCES
Baugues, K. A. (1987), "Support Document for Selection of Default Upper
Air Parameters for EKMA," U.S. Environmental Protection Agency, Research
Triangle Park, North Carolina.
Baugues, K. A. (1988), "Sensitivity of OZIPM-4/C84 to Variations in Carbon
Monoxide Inputs", U.S. Environmental Protection Agency, Research
Triangle Park, North Carolina.
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)," Scalar 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, Jtorth Carolina.
EPA (1981), "Guideline for Use of City-Specific EKMA in Preparing Ozone
SIP's," 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 (1986), "Guideline on Air Quality Models (Revised)," EPA-450/2-78-027R,
U.S. Environmental Protection Agency, Research Triangle Park, North
Carolina.
EPA (1989), "Procedures for Applying City-Specific EKMA," EPA-450/4-89-012,
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. 176-1979.
100
-------
Gery, M. W., G. Z. Whitten, and J. P. Kill us (1988), "Development and
Testing of the CBM-IV for Urban and Regional Modeling," EPA-600/3-88-
012, 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.
H. Hugo and M. Gery (1988), "User's Guide for Executing OZIPM4 with CMB-IV or
Optional Mechanisms-Volume 1," U. S. Environmental Protection Agency,
Research Triangle Park, North Carolina.
Hogo, H. and G. Z. Whitten (1985), "Guidelines for Using OZIPM3 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., R. M. Kamens, K. G. Sexton, and A. A. Gerhardt (1982),
"Outdoor Smog Chamber Experiments to Test Photochemical Models," EPA-
600/3-82-016, 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
OZIPM-4/EKMA," EPA-450/4-87-003, U.S. Environmental Protection Agency,
Research Triangle Park, North Carolina.
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.
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.
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.
101
-------
Sutcliffe, D. C. (1978), "Contouring Over Rectangular and Skewed Rectangular
Grids - An Introduction," Proceedings Mathematical Methods in Computer
Graphics and Design. University of Leicester, September 28, 1978.
Whitten, G. Z. and H. Hogo (1978a), "User's Manual for Kinetics Model and
Ozone lospleth Plotting Package," EPA-600-8-78-014a, Systems
Applications, Inc., San Rafael, California.
Whitten, G. Z. and G. 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., 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.
Whitten, G. Z. and M. W. Gery (1986), "Development of CBM-X Mechanisms
for Urban and Regional AQSM's," EPA-600/3-86-012, U.S. Environmental
Protection Agency, Research Triangle Park, North Carolina.
102
-------
-------
APPENDIX A
CARBON BOND 4 MECHANISM
A-l
-------
-------
IE REACTIONS
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
19
19
20
21
22
23
24
25
NQ2
a
03 + NO
a + N02
a + N02
0 + NO
N02 + 03
03
03
019
Oil + H20
03 * OH
03 t HQ2
N03
N03 + NO
N03 + N02
N03 + N02
N203 + H20
N205
NO + NO
NO + N02 +
NO + OH
HN02
OH + HN02
HN02 + HN02
' NO * 0
03
N02
NO
= N03
N02
* N03
0
- ait
a
2 OH
-- H02
OH
= 0.89 N02 + 0.89 0 + 0.11 NO
2 N02
NO + N02
N205
2 HN03
N03 * N02
2 N02
H20 ' 2 HN02
HN02
NO + OH
= N02
NO + N02
RATE CONSTANT ACT. ENERGT(K)
l.OOOE+00
4.323E+06
2.664E+0;
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
4.4UE+04
5.?01£-01
1.853E+03
UOOE-04
2.776E+00
1.539E-04
l.iOOE-11
9.799E+03
1.975E-01
9.770E+03
1.50QE-05
O.OOOE+00
-1.175E+03
1.370E+03
O.OOOE+00
-U70E+02
-6.020E+02
2.450E+03
O.OOOE+00
O.OOOE+00
-3.900E+02
O.OOOE+00
9.400E+02
5.300E+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
-9.040E+02
O.OOOE+00
O.OOOE+00
O.OOOE+00
A-'2
-------
THE REACTIONS
26
27
28
29
30
31
32
33
34
35
36
37
33
39
40
41
42
43
44
45
46
47
48
49
50
N02 *
OH *
H02 +
H02 +
m
OH *
H02 t
H02 *
H202
OH *
OH *
Fun +
FORH
FORK
FORH *
FORH »
ALD2 *
ALJ2 t
AIJ2 *
AU2
C203 *
C203 *
PAN
C203 »
C203 *
OH
HN03
NO
N02
m
H02
H02 +
H202
CO
OH
0
H03
0
OH
M03
KO
N02
C203
H02
HN03
- m
OK * mi
m
H02 " m
m
H202
H2D - H202
2 OH
H02
K02
= H02 * CO
2 H02 * CO
CO
OH + H02 t CO
HN03 t H02 + CO
C203 * OH
C203
C203 * HN03
FORH t 2 H02 * CO * X02
FORH t N02 * H02 * K02
: PAN
C203 * m
2 FORH » 2 X02 » 2 H02
= 0.79 FORK * 0.7? Xfl2 * 0.79 H02 t 0.79 OH
RATE CONSTANT ACL ENERST(K)
1.482E+04
2.179E+02
1.22^04
2.025E+03
5.115HO
U33W3
4.144E+03
2.181E-01
1.390E-01
2.520E+03
3.220E+02
1.500E*«4
l.OOOE+00
l.OOOE+00
2.370E+02
9.300E-01
6.340E+02
2.400E+04
3.700E+00
l.OOOE+00
1.332E+04
1.223E+04
2.220E-02
3.700E*03
5.AOOE+03
-7.130EMJ2
-i.OOOE»03
-2.400E+02
-7.490E+02
1.012E+04
-J.MOWZ
-l.UOE+flS
-5.300E+03
O.flOOE+00
1.370E+02
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
1.550£tfl3
O.OOOE+00
9.860E+02
-2.500E+02
O.OOOE^OO
O.OOOE+00
-2,SflOE»02
-5.500E+03
1.WE.04
O.OOOE+00
O.OOOE*00
A-3
-------
THE REACTIONS
51 OH
52 PAR + OH
53 ROR
54 ROR
55 JflR + m
56 0 + OLE
57 3H * OLE
sa
5?
60
42
62
64
65
66
67
63
69
70
03 *
N83 t
03 +
IflL +
T02 +
T02
OH f
CRES »
CRO +
OPED
OPEN +
OLE
OLE
EIH
ETH
ETH
OH
HO
CRES
N03
NQ2
RATE CONSTANT ACT. ENER6W)
FORK
0.87 m
0.11 PAR
0.96 X02
0.04 X02X
H02
0.63 4152
0.2 FORK
FORK
- H02
0.5 AIS2
0.33 CO
0.91 X02
N02
FORK
0.3 OH
X02
FORK
0.44 H02
0.9 N02
CRES
0.4 CRO
CRO
C203
X02
* X02
+ 0.13 X02N
+ 0.76 ROR
+ 1.1 ALI2
+ 0.02 ROR
+ 0.38 H02
+ 0.02 X02N
t AL52
+ 0.74 FORK
t 0.44 H02
+ FORD
PAR
+ 1.7 H02
+ 1.56 FORK
^ 0.42 CO
t 0.08 XD2
+ 0.9 HQ2
+ HQ2
* 0.6 X02
+ HN03
+ H02
» 2 CO
+ H02
+ 0.11 H02 * 0.11 AID2
+ 0.94 H02 - 2.1 PAR
+ 0.28 X02 + 0.3 CO
+ 0.22 PAR * 0.2 OH
PAR + X02
+ 0.22 XQ2 + 0.1 OH
PAR
+ 0.0? X02H + AL82
+ CO + 0.7 X02
» 0.22 AL52 + H02
+ 0.12 H02
+ 0.36 CRES + 0.56 T02
+ 0.9 OPEN
+ 0.6 H02 + 0.3 OPEN
+ CO
+ 2 H02 + C203
2.100E+01
1.203E+03
1.371E+05
9.545E+04
2.200E+04
5.920E+03
4.200E+04
1.300E-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
3.400E+00
4.400E+04
1.710E+03
O.OOOE+00
3.COOE+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
2.633Er03
-3.220E+02
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
FORK
-------
THE REACTIONS
RATE CflNSTANT ACT. EJO6W)
71
72
'73
74
75
74
77
78
7?
30
31
32
OPEN t
OH t
OH *
flSLT
0 »
OH *
03 t
H03 t
X02 +
X02N *
X02 t
MR
03
xn
K6LT
ISOP
ISOP
!SOP
ISOP
NO
NO
U2
- 0.03 ALM
* 0.49 CO
- 0.7 H02
+ 1.1 PAR
K02
C2Q3
= 0.4 H02
* 0.5 CO
xo2
* ETH
fORH
t 0.1 PAR
X02N
H02
:
-
HR
t 0.42 C203
0.08 OH
* 0.5 K02
* 0.3 TG2
» C203
* H02
* 0.3 AL52
* 0.45 ETH
* FORH
* 0.4 KSLT
* 0,4 ALJ2
> 0.04 CO
+ 0.7 FORK » 0.03 1(02
t 0.74 H02 * 0.2 MIT
* 0.2 CRES t 0.3 KGIT
+ CO
* 0.55 OLE * 0.5 X02
t 0.? PAR
* 0.47 H02 * 0.13 K02N
+ 0.2 C2Q3 » 0.2 AL52
» 0.55 ETH * 0.2 H6LT
* 0,44 H02 + 0.1 OH
1.500E-02
3.420E+04
2.400E^04
3.?40E+00
2.700E+04
1.420£tOJ
1.300E-02
4.700E+02
1.200E+04
1.000E^03
2.000E+03
i.OOOE+00
5.000E+02
-1.140E+02
O.OOCE+00
O.OOOE+00
O.OOOE+00
O.OOOE+00
O.OOOE+CO
O.OOOE+00
O.OOOE+00
O.OOOE+00
-1.300E+03
O.OOOE+00
A-5
-------
THE FOLLOHN6 PHOTOLYSIS RATE CONSTANTS ARE USED
REACTION SPECIES ZENITH ANGLE (IE6)
NO. 0 10 20 30 40 50 60 70 78
1 m 5.39E-41 5.S5EHH 5J1E-91 5.47E-01 5.09E-01 4.54E-01 S.74E-01 2.58E-01 l.3«-0l 2.42E-02
3 03 3.12E:92 3.10E-02 3.03E-02 2.90E-02 2.70E-02 2.40E-02 1.98E-02 1.37E-02 7.11E-03 1.2BE-«3
9 03 2.72E-03 2.62E-03 2.36E-03 1.94E-03 l.«E-fl3 J.ME-04 4.i2E-04 1.39E-04 2.55E-05 3.15E-W
14 H03 2.DOE+01 1.58E+01 1.94E+01 1.35E+01 1.73E+01 1.54E+01 1.27E+01 8.74E+00 1.55E+00 3.20E-01
23. HN02 1.16E-01 1.16E-D1 1.13E-01 1.08E-01 1.01E-D1 3.96E-02 /.39E-02 5.09E-02 2.45E-02 4.78E-03
34 H202 4.40E-04 U4E-04 4.12E-04 5J3E-04 5.15E-04 4.34E-04 3.27E-04 1.95E-04 3.79E-« 2.40E-05
38 FORK 2.18E-03 2.14E-03 2.03E-W 1.34E-03 1.6QE-03 1.27E-03 3.73E-04 4.48E-34 I.72E-C4 l.;8E-'35
39 FORH 3.39E-03 3.35E-03 3.24E-«3 3.03E-03 2.72E-« 2.30E-03 1.73E-03 1.03E-43 4.65E-04 i.27E-Oi!
45 MJ2 3.47E-04 3.38E-04 3.14E-04 2.75E-04 2.22E-04 1.41E-04 9.61E-05 4.07E-05 1.22E-05 2.27E-06
69 OPEN 1.83E-02 1.80E-02 1.71E-«2 1.S4E-OZ 1.34E-02 1.07E-W 7.33E-03 3.76E-03 1.44E-03 3.60E-04
74 IIGLT 1.95E-02 1.92E-02 1.82E-02 1.67E-92 1.43E-02 1.14E-02 7.82E-03 4.01E-03 1.54E-03 3.34E-04
-------
-------
APPENDIX 8
C8M-4 CARBON BOND GROUPS FOR ORGANIC SPECIES
B-l
-------
-------
Page No. 1
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
1,1,1-TRICHLOROETHANE 133.40 2.0
1,1,2-TRICHLOROETHANE 133.40 2.0
l.,2,3,4-TETRAMETHYLBENZENE 134.22 10.0
1, ,3,5-TETRAMETHYLBENZENE 134.22 10.0
1, ,3-TRIMETHYLBENZENE 120.19 9.0
,4.5-TETRAMETHYLBENZENE 134.22 10.0
,4-TRIMETHYLBENZENE 120.19 9.0
1, -DIETHYLBENZENE 134.22 10.0
1, -DIMETHYL-3-ETHYLBENZENE 134.22 10.0
1, -DIMETHYL-4-ETHYLBENZENE 134.22 10.0
1,3.,5-TRIMETHYLBEMZENE 120.19 9.0
1,3-BUTADIENE 54.09 4.0
1,3-DIETHYLBENZENE 134.22 10.0
1,4-BUTANEDIOL 90.12 4.0
1,4-DIETHYLBENZENE 134.22 10.0
1-BUTENE 56.11 4.0
1-BUTYNE 54,09 4.0
1-CHLOROBUTANE 92.57 4.0
1-DECENE 140,27 10.0
l-ETHOXY-2-PROPANOL 104.15 5.0
1-HEPTENE 98.19 7.0
1-HEXENE 34.16 6.0
1-METHYLCYCLOHEXENE 96.17 7.0
l-METHYL-2-ETHYLBENZENE 120.19 9.0
1-METHYL-3-ETHYL3ENZENE 120.19 9.0
l-METHYL-3-ISOPROPYLBENZENE 134.22 10.0
l-METHYL-3-N-PROPYLBENZENE 134.22 10.0
l-METHYL-4-ISQPROPYLBENZENE 134.22 10.0
1-NONENE 126,24 9.0
1-OCTENE 112.21 8.0
1-PENTENE 70.13 5.0
1-UNDECENE 154.29 11.0
,2,3-TRIMETHYLBUTANE 100.20 7.0
,2,3-TRIMETHYLPENTANE 114.23 8.0
,2,4-TRIMETHYLPENTANE 114.23 8.0
,2,5-TRIMETHYLHEXANE 128.26 9.0
,2-DICHLORONITROANILINE 207.02 6.0
,2-DIMETHYLBUTANE 86.18 6.0
,2-DIMETHYLHEXANE 114.23 8.0
,2-DIMETHYLPROPANE 72.15 5.0
,3,3-TRIMETHYLPENTANE 114.23 8.0
,3,3-TRIMETHYL-l-BUTENE 98.19 7.0
,3,4-TRIMETHYLPENTANE 114.23 8.0
,3,5-TRIMETHYLHEXANE 128.26 9.0
,3-DIMETHYLBUTANE ' 86.18 6.0
-------
Page No. 2
06/26/89
TABLE B-l
MOLECULAR WEIGHTS & CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
2,3-DIMETHYLHEPTANE 128.26 9.0
2,3-DIMETHYLHEXANE 114.23 8.0
2,3-DIMETHYLOCTANE 142.28 10.0
2,3-DIMETHYLPENTANE 100.20 7.0
2,3-DIMETHYL-l-BUTENE 84.16 6.0
2,4,4-TRIflETHYL-l-PENTENE 112.21 8.0
2,4,5-TRIMETHYLHEPTANE 142.29 10.0
2,4-DIMETHYLHEPTANE 128.26 9.0
2,4-DIMETHYLHEXANE 114.23 8.0
2,4-DIMETHYLOCTANE 142.28 10.0
2,4-DIMETHYLPENTANE 100.20 7.0
2,5-DIMETHYLHEPTANE 128.26 9.0
2.5-DIMETHYLHEXANE 114.23 3.0
2,6-DIMETHYLOCTANE 142.28 10.0
2,6-DIMETHYLSTYRENE 132.20 10.0
2-BUTYLTETRAHYDROFURAN 128.21 8.0
2-BUTYNE 54.09 4,0
2-ETHYLHEXANOL 130.23 8.0
2-ETHYL-l-BUTENE 84.16 6.0
2-ETHYL-l-HEXANOL 130.23 8.0
2-FURFURAL 96.08 5.0
2-HEXENE 84.16 6.0
2-METHYLDECANE 156.31 11.0
2-METHYLHEPTANE 114.23 8.0
2-METHYLHEXANE 100.20 7.0
2-METHYLQCTANE 128.26 9.0
2-METHYLPENTANE 86.18 6.0
2-METHYLPROPANE 58.12 4.0
2-METHYLPROPENE 56.11 4.0
2-METHYLPROPENE 56.11 4.0
2-METHYL-1.3-BUTADIENE 68.12 5.0
2-METHYL-l-BUTENE 70.13 5.0
2-METHYL-l-PENTENE 84.16 6.0
2-METHYL-2-BUTENE 70.13 5.0
2-METHYL-2-PENTENE 84.16 6.0
2-METHYL-3-HEXANONE 114,19 7.0
2-(2-8UTOXYETHOXY)-ETHANOL 162.26 8.0
3,3-DIMETHYLPENTANE 100.20 7.0
3,4-DIMETHYLOCTANE 142.28 10.0
3.5,5-TRIMETHYLHEXANE 128.26 9.0
3,5-DIMETHYLHEPTANE 128.26 9.0
3-HEPTENE 98.19 7.0
3-METHYLHEPTANE 114.23 8.0
3-METHYLHEXANE 100.20 7.0
3-METHYLOCTANE . 128.26 9.0
3-METHYLFENTANE 86.18 6.0
B-3
-------
Page No. 3
06/26/89
TABLE B-l
MOLECULAR WEIGHTS * CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
3-METHYL-l-BUTENE 70.13 5.0
3-METHYLrl-PENTENE 84.16 6.0
3-NETHYL-CIS-2-PENTENE 84.16 6.0
3-METHYL-TRANS-2-PENTENE 84.16 6.0
3-(CHLOROMETHYL)-HEPTANE 148.68 8.0
4,4-METHYLENE QIANILINE 198.27 13.0
4-flETHYLANILINE 107.15 7,0
4-flETHYLHEPTANE 114.23 8.0
4-HETHYLNONANE 142.28 10,0
4-flETHYLOCTANE 128.26 9.0
4-METHYL-l-PENTENE 34.16 6,0
4-I1ETHYL-CIS-2-PENTENE 84.16 6.0
4-METHYL-TRANS-2-PENTENE 84.16 6.0
4-PHENYL-l-BUTENE 132.20 10.0
ACENAPHTHENE 154.21 12.0
ACENAPHTHYLENE 152.20 12.0
ACETALDEHYDE 44.05 2.0
ACETIC ACID 60.05 2.0
ACETIC ANHYDRIDE 102.09 4.0
ACETONE 58.08 3.0
ACETYLENE 26.04 2.0
ACROLEIN (PROPENAL) 56.06 3.0
ACRYLIC ACID 72.06 3.0
ACRYLONITRILE 53.06 3.0
ADIPIC ACID 146.14 6.0
ALIPHATICS (per carbon) 14.03 1.0
ALKENE KETONE 72.11 4.0
AMINOANTHRAQUINQNE 223.23 14.0
ANILINE - 93.13 6.0
ANTHANTHRENE 302.37 24.0
ANTHRACENE 178.23 14.0
ANTHRAQUINONE 208.22 14.0
A-PINENE 136.24 10.0
BENZALDEHYDE 106.12 7.0
BENZENE 78.11 6.0
BENZOIC ACID 122.12 7.0
BENZOPYRENES 252.31 20.0
BENZOTHIAZOLE 135.18 7.0
BENZO(a)ANTHRACENE 228.29 18.0
BENZOU)PYRENE 252.31 20.0
BENZO(b)FLUQRANTHENE 252.31 20.0
BENZO(c)PHENANTHRENE 228.29 18.0
BENZO(e)PYR£NE 252.31 20.0
BENZO(g,ii5i)FLUORANTHENE 226.28 18.0
BENZO(g,h,i)PERYLENE 276.34 22.0
BENZO(k)FlUORANTHENE -~V 252.31 20.0
-------
Page No.
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME
BENZYLCHLORIDE
BIPHENYL.
3IPHENYLOL
BROMODINITROANILINE
BROMODINITROBENZENE
BUTENE
BUTOXYBUTENE
BUTOXYETHOXYETHANOL
BUTOXYETHOXYETHANOL ACETATE
BUTYL CARBITOL
BUTYL CELLOSOLVE
BUTYLACRYLATE
BUTYLBENZENE
BUTYLBENZOATE
BU.TYLBENZYLPHTHALATE
BUTYLCYCLOHEXANE
BUTYLISOPROPYLPHTHALATE
BUTYRALDEHYDE
B-PHELLANDRENE
B-PINENE
Cl COMPOUNDS (DIESEL EXHAUST)
CIO AROMATIC
CIO COMPOUNDS (DIESEL EXHAUST)
CIO OLEFINS
CIO PARAFFINS
C10H12
C10H16
C10H160
Cll COMPOUNDS' (DIESEL EXHAUST)
Cll OLEFINS
Cll PARAFFIN
C11H10
C11H140
C12 COMPOUNDS (DIESEL EXHAUST)
C12 OLEFINS
C12 PARAFFIN
C12H22
C13 COMPOUNDS (DIESEL EXHAUST)
C13 PARAFFIN
C14 COMPOUNDS (DIESEL EXHAUST)
C15 COMPOUNDS (DIESEL EXHAUST)
C16 BRANCHED ALKANE
C16 COMPOUNDS (DIESEL EXHAUST)
C17 COMPOUNDS (DIESEL EXHAUST)
CIS COMPOUNDS (DIESEL EXHAUST)
C19 COMPOUNDS (DIESEL EXHAUST)
MW
126.59
154,21
170.22
262.02
247.00
56.11
128.21
162.23
220.26
162.23
118.20
128.17
134.22
178.23
312.36
140.27
264.32
72.11
136.24
136.24
16.04
134.22
140.00
140.27
142.28
132.20
136.24
152.24
154.00
154.29
156.31
142.20
162.23
168.00
168.32
170.34
166.31
182.00
184.36
196.00
210.00
226.44
224.00
238.00
252.00
266.00
NO
7.0
12.0
12.0
6.0
6.0
4.0
8.0
8.0
10.0
8.0
6.0
7,0
10.0
11.0
19.0
10.0
15.0
4.0
10.0
10.0
1.0
10.0
10.0
10.0
10.0
10.0
10.0
10.0
11.0
11.0
11.0
11.0
11.0
12.0
12.0
12.0
12.0
13.0
13.0
14.0
15.0
16,0
16.0
17.0
18.0
19.0
-------
Page No.
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CHEMICAL NAME
C2 ALKYLANTHRACENES
C2 ALKYL-BENZANTHRACENE
C2 ALKYLBENZOPHENANTHRENE
C2 ALKYLCHRYSENES
C2 ALKYLCYCLOHEXANE
C2 ALKYLINDAN
C2 ALKYLNAPTHALENE
C2 ALKYLPHENANTHRENES
C2 COMPOUNDS (DIESEL EXHAUST)
C20 COMPOUNDS (DIESEL EXHAUST)
C21 COMPOUNDS (DIESEL
C22 COMPOUNDS
C23 COMPOUNDS
C24 COMPOUNDS
EXHAUST)
(DIESEL EXHAUST)
(DIESEL EXHAUST)
C30 COMPOUNDS
C31 COMPOUNDS
C32 COMPOUNDS
DIESEL EXHAUST)
C25 COMPOUNDS (DIESEL EXHAUST)
C26 COMPOUNDS (DIESEL EXHAUST)
C27 COMPOUNDS (DIESEL EXHAUST)
C28 COMPOUNDS (DIESEL EXHAUST)
C29 COMPOUNDS (DIESEL EXHAUST)
C3 ALKYLCYCLOHEXANE
Co ALKYLSTYRENE
C3 COMPOUNDS (DIESEL EXHAUST)
Co PARAFFIN
(DIESEL EXHAUST)
(DIESEL EXHAUST)
(DIESEL EXHAUST)
C33 COMPOUNDS (DIESEL EXHAUST)
C34 COMPOUNDS (DIESEL EXHAUST)
C35 COMPOUNDS (DIESEL EXHAUST)
C36 COMPOUNDS (DIESEL EXHAUST)
C37 COMPOUNDS (DIESEL EXHAUST)
C38 COMPOUNDS (DIESEL EXHAUST)
C39 COMPOUNDS (DIESEL EXHAUST)
C3/C4/C5 ALKYLBENZENES
C4 ALKYLPHENOLS
C4 ALKYLSTYRENES
C4 COMPOUNDS (DIESEL EXHAUST)
C4 OLEFIN
C4 PARAFFIN
C4 SUBSTITUTED CYCLOHEXANE
C4 SUBSTITUTED CYCLOHEXANONE
C40 COMPOUNDS (DIESEL EXHAUST)
C41 COMPOUNDS (DIESEL EXHAUST)
C42 COMPOUNDS (DIESEL EXHAUST)
C43 COMPOUNDS (DIESEL EXHAUST)
C5 ALKYL CYCLOHEXANE '^^
MW
206.29 '
256.35
n e / T*«:
4. t*O . UO
256.35
112.21
146.23
156.23
206.29
28.55
280.00
294.00
308.00
322.00
336.00
350.00
364.00
378.00
392.00
406.00
126.24
146.23
42.08
44.10
420.00
434.00
448.00
462.00
476.00
490.00
504.00
518.00
532.00
546.00
134.22
150.22
160.26
57.08
56.11
58.12
140.27
154.25
560.00
574,00
588.00
602.00
154.29
CARBON
NO
16.0
20.0
20,0
20.0
8.0
11.0
12.0
16.0
2.0
20.0
21.0
22.0
23.0
24.0
25.0
26.0
27.0
28.0
29.0
9.0
11.0
3.0
3.0
30.0
31.0
32.0
33.0
34.0
35.0
36.0
37.0
38.0
39.0
10.0
10.0
12.0
4.0
4.0
4.0
10.0
10.0
40.0
41.0
42.0
43.0
11.0
-------
Page No.. 6
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
C5 ALKYLBEN2ENES . 148.25 11.0
C5 ALKYLBENZENES (UNSATURATED) 146.23 11.0
C5 ALKYLPHENOL-S 164.25 11.0
C5 COMPOUNDS (DIESEL EXHAUST) 71.00 5.0
C5 ESTER 130.19 7.0
C5 OLEFIN 70.13 5.0
C5 PARAFFIN 72.15 5.0
C5 PARAFFIN/OLEFIN 70.13 5.0
C5 SUBSTITUTED CYCLOHEXANE 154.29 11.0
C5H100 86.13 5.0
C6 ALKYLBENZENE 162.27 12.0
C6 COMPOUNDS (DIESEL EXHAUST) 79.12 6.0
C6 OLEFINS 84.16 6.0
C6 PARAFFIN 36.18 6.0
C6 SUBSTITUTED CYCLOHEXANE 168.32 12.0
C6H1803SI3 222.46 6.0
C7 ALKYLBENZENE 176.30 13.0
C7 COMPOUNDS (DIESEL EXHAUST) 93.18 7.0
C7 CYCLOPARAFFINS 98.19 7.0
C7 OLEFINS 98.19 7.0
C7 PARAFFINS 100.20 7.0
C7H12 96.17 7.0
C7H120 112.17 7.0
C7-C16 156.31 11.0
C3 COMPOUNDS (DIESEL EXHAUST) 112.00 8.0
C8 CYCLOPARAFFINS 112.21 8.0
C8 OLEFINS 112.21 8.0
C8 PARAFFIN 114.23 8.0
C3 PHENOLS " 122.17 8.0
C8H14 110.20 8.0
C8H2404SI4 296.62 8.0
C9 COMPOUNDS (DIESEL EXHAUST) 126.00 9.0
C9 CYCLOPARAFFINS 126.24 9.0
C9 OLEFINS 126.24 9.0
C9 PARAFFIN 128.26 9.0
C9 PHENOLS 136.19 9.0
CAMPHENE 136.24 10.0
CAPROLACTAM 113.16 6.0
CARBITQL 134.17 6.0
CARBON DISULFIDE 76.14 1.0
CARBON TETRACHLORIDE 153.82 1.0
CARBONYL SULFIDE 60.07 1.0
CARYOPHYLLENE 204.36 15.0
CELLOSOLVE 90.14 4.0
CELLOSOLVE ACETATE 132.16 6.0
CHLOROBENZENE 112.56 6.0
B-7
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Page No. 7
06/26/89
TABLE B-l
MOLECULAR WEIGHTS & CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
CHLORODIFLUOROMETHANE 86.47 1.0
CHLOROFORM 119.38 1.0
CHLOROPENTAFLUOROETHANE 154.47 2.0
CHLOROPRENE 88.54 4.0
CHLOROTRIFLUOROMETHANE 104.46 1.0
CHRYSENE 228.29 18.0
CIS-i,,4-DIMETHYLCYCLOHEXANE 112.21 8.0
CIS-2-BUTENE 56.11 4.0
CIS-2-HEPTENE 98.19 7.0
CIS-2-HEXENE 34.16 6.0
CIS-2-QCTENE 112.21 8.0
CIS-2-PENTENE ' 70.13 5.0
CIS-3-HEXENE 84.16 6.0
CORONENE 300.36 24.0
CREOSOTE 130.19 11.0
CRESOL _ 108.14 7.0
CROTONALDEHYDE 70.09 4.0
CUMENE (ISOPROPYL BENZENE) 120.19 9.0
CYCLOHEPTANE 98.19 7.0
CYCLOHEXANE 84.16 6.0
CYCLOHEXANOL 100.16 6.0
CYCLOHEXANONE 98.14 6.0
CYCLOHEXENE 82.14 6.0
CYCLOPENTAANTHRACENES 204.27 16.0
CYCLOPENTANE 70.13 5.0
CYCLOPENTAPHENANTHRENES 204.27 16.0
CYCLOPENTA(c,d)PYRENE 228.29 18.0
CYCLOPENTENE 68.12 5.0
CYCLOPENTYLCYCLOPENTANE 138.25 10.0
DECALINS 138.25 10.0
DENATURANT 32.04 1.0
DIACETONE ALCOHOL 116.18 6.0
DIBENZANTHRACENES 278.35 22.0
DIBENZOPYRENES 302.37 24.0
DIBENZOU.,h) ANTHRACENE 278.35 22.0
DIBENZPHENANTHRENES 278.35 22.0
DIBUTYL ETHER 130.23 8.0
DI8UTYLPHTHALATE 278.35 16.0
DICHLOROBENZENES 147.00 6.0
DICHLORODIFLUOROMETHANE 120.91 1.0
DICHLOROMETHANE 84.93 1.0
DICHOLROTETRAFLUOROETHANE 170.92 2.0
DIETHYLCYCLOHEXANE 140.27 10.0
DIETHYLENE GLYCOL 106.12 4.0
DIETHYLMETHYLCYCLOHEXANE 154.29 11.0
DIHYDRONAPTHALENE '- 130.19 10.0
-------
Page No, 8
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW .NO
DIHYDROXYNAPTHALENEDIONE 160.17 10.0
DIISOPROPYLBENZENE 162.27 12.0
DIMETHYL ALKYL AMINES 59.11 3.0
DIMETHYLBENZYLALCOHOL 136.19 9.0
DIMETHYLBUTANE 86.18 6.0
DIMETHYLBUTANEDIOATE 146.14 6.0
DIMETHYLBUTENE 34.16 6.0
DIMETHYLBUTYLCYCLOHEXANE 168.32 12.0
DIMETHYLCYCLOBUTANONE 98.14 6.0
DIMETHYLCYCLOHEXANE 112.21 8.0
DIMETHYLCYCLOPENTANE 98.19 7.0
DIMETHYLCYCLOPENTENES 96.17 7.0
DIMETHYLDECANE 170.34 12.0
DIMETHYLETHER 46.07 2.0
DIMETHYLETHYLBENZOIC ACID 178.23 11.0
DIMETHYLETHYLCYCLOHEXANE 140.27 10.0
DIMETHYLFORMAMIDE 73.09 3.0
DIMETHYLHEPTANES 128.26 9.0
DIMETHYLHEPTANOL 144.26 9.0
DIMETHYLHEXADIENE 110.20 8.0
DIMETHYLHEXANEDIOATE 174.19 8.0
DIMETHYLHEXANES 114.23 8.0
DIMETHYLHEXENE 112.21 8.0
DIMETHYLINDANS 146.23 11.0
DIMETHYLINDENE 144.22 11.0
DIMETHYLNAPHTHYRIDINE 158.20 10.0
DIMETHYLNAPTHALENE 156.23 12.0
DIMETHYLNONANES 156.31 11.0
DIMETHYLOCTANES 142.28 10.0
DIMETHYLOCTANOL 158.32 10.0
DIMETHYLOCTENES 140.27 10.0
DIMETHYLOCTYNE 138.25 10.0
DIMETHYLPENTANE 100.20 7.0
DIMETHYLPENTANEDIOATE 160.17 7.0
DIMETHYLPENTANOL 116.20 7.0
DIMETHYLPENTENE 98.19 7.0
DIMETHYLPHTHALATE 194.19 10.0
DIMETHYLTEREPHTHALATE 194.19 10.0
DIMETHYLUNDECANE 184.36 13.0
DIPHENYLETHANE 182.26 14.0
DIPROPYLENE GLYCOL 134.17 6.0
DIPROPYLPHTHALATE 250.29 14.0
DIVINYLBENZENE 130.19 10.0
DI(ETHYLPHENYL)ETHANE 238.37 18.0
DI-C8 ALKYL PHTHALATE 390.56 24.0
DODECENE 148.32 12.0
D_Q
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Page No. 9
06/26/89
TABLE E-l
MOLECULAR WEIGHTS & CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
D-L.IMONENE 136.24 10.0
EICOSANE. 282.55 20.0
EPICHLOROHYDRIN 92.52 3.0
ETHANE 30.07 2.0
ETHANOLAMINE 61.08 2.0
ETHYL ACETATE 88.11 4.0
ETHYL ACRYLATE 100.12 5.0
ETHYL ALCOHOL 46.07 2.0
ETHYL CHLORIDE 64.51 2.0
ETHYL ETHER 74.12 4.0
ETHYLAMINE 45.08 2.0
ETHYLBENZENE 106.17 8.0
ETHYLBICYCLOHEPTANE 223.42 16.0
ETHYLCYCLOHEXANE 112.21 3.0
ETHYLCYCLOPENTANE 98.19 7.0
ETHYLCYCLOPENTENE 96.17 7.0
ETHYLDIMETHYLBENZENE 134.22 10.0
ETHYLDIMETHYLCYCLOHEXANE 140.27 10.0
ETHYLDIMETHYLOCTANE 170.34 12.0
ETHYLDIMETHYLPENTANE 128.26 9.0
ETHYLDIMETHYLPHENOL 150.22 10.0
ETHYLENE 28.05 2.0
ETHYLENE DIBROMIDE 187.86 2.0
ETHYLENE DICHLORIDE 98.96 2.0
ETHYLENE GLYCQL 62.07 2.0
ETHYLENE OXIDE 44.05 2.0
ETHYLENEAMINES 45.08 2.0
ETHYLFURAN 96.13 6.0
ETHYLHEPTANE- 128.26 9.0
ETHYLHEPTENE 126.24 9.0
ETHYLHEXANE 114.23 8.0
ETHYLHEXANOATE 144.21 8.0
ETHYLINDAN 146.23 11.0
ETHYLISOPROPYL ETHER 88.15 5.0
ETHYLMERCAPTAN 62.13 2.0
ETHYLMETHYLCYCLOHEXANE 126.24 9.0
ETHYLMETHYLCYCLOPENTANE 112.21 8.0
ETHYLMETHYLHEXANE 128.26 9.0
ETHYLMETHYLOCTANE 156.31 11.0
ETHYLOCTANE 142.28 10.0
ETHYLOCTENE 140.27 10.0
ETHYLPENTENE 98.19 7.0
ETHYLPHENYLPHENYLETHANE 210.32 16.0
ETHYLPROPYLCYCLOHEXANE 154.29 11.0
ETHYLSTYRENE 132.20 10.0
ETHYLTOLL'EUE '- ' 120.19 9.0
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Page No. 10
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
ETHYL-T-BUTYL ETHER 102.18 6.0
FLUORANTHENE 202.25 16.0
FLUORENE 166.22 13.0
FORMALDEHYDE 30.03 1.0
FORMIC ACID 46.02 1.0
FURFURYL ALCOHOL 98.10 5.0
GLYCEROL 92.09 3.0
GLYCOL 62.07 2.0
GLYCOL ETHER 106.14 4.0
GLYOXAL 58.04 2.0
HENEICQSANE 296.58 21.0
HEPTADIENAL ' 110.16 7.0
HEPTANE 100.20 7.0
HEPTANONE 114.19 7.0
HEPTENE 98.19 7.0
HEXADECANE 226.44 16.0
HEXADECANOIC ACID 256.43 16.0
HEXADIENAL 96.13 6.0
HEXAFLUOROETHANE 138.01 2.0
HEXAMETHYLENEDIAMINE 116.21 6.0
HEXANAL 100.16 6.0
HEXANE 86.18 6.0
HEXENE 84.16 6.0
HEXYLENE GLYCOL 118.17 6.0
HEXYNE 32.14 6.0
INDANE 118.18 9.0
INDENE 116.16 9.0
INDENO(l,2,3-cd)PYRENE 276,34 22.0
ISOAMYL ALCOHOL 88.15 5.0
ISOAMYLBENZENE 148.25 11.0
ISOBUTAIME 58.12 4.0
ISOBUTYL ALCOHOL 74.12 4.0
ISOBUTYLACETATE 116.16 6.0
ISOBUTYLACRYLATE 128.17 7.0
ISOBUTYLBENZENE 134.22 10.0
ISOBUTYLENE 56.11 4.0
ISOBUTYLISOBUTYRATE 144.21 8.0
ISOBUTYRALDEHYDE 72.11 4.0
ISOMERS OF BUTENE 56.11 4.0
ISOMERS OF BUTYLBENZENE 134.22 10.0
ISOMERS OF C10H10 130.19 10.0
ISOMERS OF C10H18 138.25 10.0
ISOMERS OF C11H20 152.28 11.0
ISOMERS OF C9H16 124.23 9.0
ISOMERS OF DECANE 142.28 10.0
ISOMERS OF DIETHYLBENZENE ' " 134.22 10.0
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Page No. 11
06/26/89
TABLE B-l
MOLECULAR WEIGHTS & CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
ISOMERS OF DODECANE 170.34 12.0
ISOMERS OF ETHYLTOLUENE 120.19 9.0
ISOMERS OF HEPTADECANE 240.47 17.0
ISOMERS OF HEPTANE 100.20 7.0
ISOMERS OF HEXANE 86.18 6.0
ISQMERS OF MONANE 128.26 9.0
ISOMERS OF OCTADECANE 254.50 18.0
ISOMERS OF OCTANE 114.23 8.0
ISOMERS OF PENTADECANE 212.42 15.0
ISOMERS OF PENTANE 72.15 5.0
ISOMERS OF PENTENE 70.13 5.0
ISOMERS OF PROPYCBENZENE 120.19 9.0
ISOMERS OF TETRADECANE 198.39 14.0
ISOMERS OF TRIDECANE 184.36 13,0
ISOMERS OF UNDECANE 156.31 11.0
ISOMERS OF XYLENE 106.17 8.0
ISOOCTANE - 114.23 8.0
ISOPENTANE 72.15 5.0
ISOPRENE 68.12 5.0
ISOPROPYL ALCOHOL 60.10 3.0
ISOPROPYLACETATE 102.13 5.0
ISOPROPYL3ENZENE 120.19 9.0
ISOPROPYLCYCLOHEXANE 126.24 9.0
ISOPROPYLCYCLOPENTANE 112.21 8.0
ISOPROPYLMETHYLCYCLOHEXANE 140.27 10.0
ISOVALERALDEHYDE 86.13 5.0
LACTOL SPIRITS 114.23 8.0
LIMONENE 136.24 10.0
MALEIC ANHYDRIDE 98.06 4.0
METHANE 16.04 1.0
METHOXYETHOXYBUTANONE 116.16 6.0
METHOXYETHOXYETHANOL 120.15 5.0
METHOXYNAPHTHALENE 158.20 11.0
METHYL ALCOHOL 32.04 1.0
METHYL Cll ESTER 214.35 13.0
METHYL C12 ESTER 228.37 14.0
METHYL C13 ESTER 242.40 15.0
METHYL C14 ESTER 256.43 16.0
METHYL CIS ESTER 270.45 17.0
METHYL C19 ESTER 326.56 21.0
METHYL C20 ESTER 340.59 22.0
METHYLACETATE 74.08 3.0
METHYLACETOPHENONE 134.18 9.0
METHYLACETYLENE (PRQPYNE) 40.06 3.0
METHYLACRYLATE 86.09 4.0
METHYLAL - - 76.11 3.0
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Page No. 12
06/26/89
TABLE 8-1
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
METHYLALLENE 54.09 4.0
METHYLAMYL KETONE 114.19 7.0
METHYLANTHRACENES 192.26 15.0
METHYLBENZANTHRACENES 242.32 19.0
METHYLBENZPHENANTHRENE 242.32 19.0
METHYL3IPHENYL 168.24 13.0
METHYLBUTADIENE , 68.12 5.0
METHYLBUTENE 70.13 5.0
METHYLBUTYL KETONE 100.16 6.0
METHYLCARBITOL 120.15 5.0
METHYLCELLOSOLVE. 76.11 3.0
METHYLCHLORIDE 50.49 1.0
METHYLCHRYSENES 242.32 19.0
METHYLCYCLOHEXADIENE 94.16 7.0
METHYLCYCLOHEXANE 98.19 7.0
METHYLCYCLOHEXENE 96.17 7.0
METHYLCYCLOOCTANE 126.24 9.0
METHYLCYCLOPENTADIENE 80.13 6.0
METHYLCYCLOPENTANE 84.16 6.0
I1ETHYLCYCLOPENTENE 82.14 6.0
METHYLDECALINS 152.28 11.0
METHYLDECANES 156.31 11.0
METHYLDECENE 154.29 11.0
METHYLDIHYDRONAPHTHALE 144.22 11.0
METHYLDODECANE 184.36 13.0
METHYLDODECANOATE 214.35 13.0
NETHYLENE BROMIDE 173.83 1.0
METHYLENE CHLORIDE 84.93 1.0
METHYLENEBIS(C6H4NCO) 250.26 15.0
HETHYL£NE(b)4-PHENYLISOCYANATE 250.27 15.0
METHYLETHYL KETONE 72.11 4.0
METHYLETHYLHEPTANE 142.28 10.0
METHYLETHYLPENTANOATE 144.21 8.0
METHYLFLUORANTHENES 216.28 17.0
METHYLFORMATE 60.05 2.0
METHYLGLYOXAL 72.06 3.0
METHYLHEPTANE 114.23 8.0
METHYLHEFTANOL 130.26 8.0
METHYLHEPTENE 112.21 8.0
METHYLHEPTYNE 110.20 8.0
METHYLHEXADIENE 96.17 7.0
METHYLHEXANAL 114.1? 7.0
METHYIHEXANE 100.20 7.0
HETHYLHEXENES 98.19 7.0
METHYLINDANS 132.20 10.0
MEFHYLINDENE 130.19 10.0
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Page No. 13
06/26/89
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MU NO
METHYLISOBUTYL KETONE 100.16 6.0
METHYLISOPROFYLCYCLOHEXANE 140.27 10.0
METHYLMETHACRYLATE 100.12 5.0
METHYLMETHYLPROPENOATE 100.13 5.0
METHYLMYRISTATE 242.40 15.0
METHYLNAPHTHALENES 142.20 11.0
METHYLNONANE 142.28 10.0
METHYLNONENE 140.27 10.0
METHYLOCTANES 128.26 9.0
METHYLPALMITATE 270.45 17.0
METHYLPENTANE 86.18 6.0
METHYLPENTENES ' 84.16 6.0
METHYLPHENANTHRENES 192.26 15.0
METHYLPROPYLCYCLOHEXANE 140.27 10.0
METHYLPROPYLNONANE 184.36 13.0
METHYLSTEARATE 298.51 19.0
METHYLSTYRENE ~ 118.18 9.0
METHYLUNDECANE 170.34 12.0
METHYL-T-BUTYL ETHER 88.15 5.0
MINERAL SPIRITS 114.00 8.0
MYRCENE 136.24 10.0
M-DICHLOROBENZENE 147.00 6.0
M-DIETHYLBENZENE 134.22 10.0
M-ETHYLTQLUENE 120.19 9.0
M-XYLENE 106.17 8.0
M-XYLENE AND P-XYLENE 106.17 8.0
NAPHTHA 114.00 8.0
NAPTHALENE 128.17 10.0
NITROBENZENE * 123.11 6.0
NONADECANE 268.52 19.0
NONADIENE 124.23 9.0
NONANE 128.26 9.0
NQNENE 126.24 9.0
NONENONE 140.22 9.0
NONYLPHENOL 220.35 15.0
N-AMYLBENZENE 148.25 11.0
N-BUTANE 58.12 4.0
N-BUTYL ALCOHOL 74.12 4.0
N-BUTYLACETATE 116.16 6.0
N-DECANE 142.28 10.0
N-DODECANE 170.34 12.0
N-HEPTADECANE 240.47 17.0
N-HEXYLBENZENE 162.27 12.0
N-PENTADECAME 212.42 15.0
N-PENTANE 72.15 5.0
N-PENTENE 70.13 5.0
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Page No. 14
06/26/8?
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
N-PENTYLCYCLOHEXANE . 154.29 11.0
N-PHENYLANILINE 169.23 12.0
N-PROPYL ALCOHOL 60.10 3.0
N-PROPYLACETATE 102.13 5.0
N-PROPYLBENZENE 120.19 9.0
N-TETRADECANE 198.39 14.0
N-TRIDECANE 184.36 13.0
N-UNDECANE 156.31 11.0
OCTAHYDROINDENES 244.00 9.0
OCTAMETHYLCYCLOTETRASILOXANE 296.62 8.0
OCTANE 114.23 8.0
OCTANOL ' 130.23 3.0
OCTATRIENE 108.18 8.0
OCTENE 112.21 8.0
OXYGENATES 88.11 4.0
0-DICHLQRQBENZENE 147.00 6.0
0-ETHYLTOLUENE 120.19 9.0
0-XYLENE 106.17 8.0
PALMITIC ACID 256.43 16.0
PARAFFINS (C16-C34) 352.43 25.0
PARAFFINS (C2-C7) 65.14 4.5
PARAFFINS/OLEFINS (C12-C16) 197.38 14.0
PENTADIENE 63.12 5.0
PENTANOL 88.15 5.0
PENTENYNE 66.10 5.0
PENTYLBENZENE 148.25 11.0
PENTYLCYCLOHEXANE 154.29 11.0
PENTYLIDENECYCLOHEXANE 152.00 11.0
PENTYNE ' 68.12 5.0
PERCHLOROETHYLENE 165.83 2.0
PERYLENE 252.31 20.0
PHENANTHRENE 178.23 14.0
PHENOL 94.11 6.0
PHENYLISOCYANATE 119.12 7.0
PHENYLNAPHTHALENES 204.27 16.0
PHTHALIC ANHYDRIDE 148.12 8.0
PIPERYLENE 68.12 5.0
POLYETHYLENE GLYCOL 62.07 2.0
PROPADIENE 40.06 3.0
PROPANE 44.10 3.0
PROPENE 42.08 3.0
PROPENYLCYCLOHEXANE 124.23 9.0
PROPIONALDEHYDE 53.08 3.0
PROPIQNIC ACID 74.08 3.0
PROPYLBENZENE , 120.19 9.0
PROPlLCYCLOHEXANE :" 126.24 9.0
B-15
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Page No. 15
06/26/89
TABLE B-l
MOLECULAR WEIGHTS % CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MW NO
PROPYLENE DICHLORIDE 112.99 3.0
PROPYLENE 6LYCOL 76.09 3.0
PROPYLENE OXIDE 58.08 3.0
F'ROPYLHEPTENES 140.27 10.0
PYRENE 202.25 16.0
P-DICHLORQBENZENE 147.00 6.0
P-ETHYLTQLUENE 120.19 9.0
P-TQLUALDEHYDE 120.15 8.0
P-XYLENE 106.17 8.0
SEC-BUTYL ALCOHOL 74.12 4.0
SEC-BUTYLBENZEME 134.22 10.0
SILOXANE - 76.08 0.0
STYRENE 104.15 8.0
SUBSTITUTED C9 ESTER (C12) 218.34 13.0
TEREPHTHALIC ACID 166.13 8.0
TERPENES 136.24 10.0
TETRACHLOROBENZENES 215.89 6.0
TETRAFLUOROMETHANE 88.00 1.0
TETRAMETHYLBENZENE 134.22 10.0
TETRAMETHYLCYCLOBUTENE 110.20 8.0
TETRAMETHYLCYCLOPENTANE 126.24 9.0
TETRAMETHYLHEXANE 142.28 10.0
TETRAMETHYLPENTANONE 142.24 9.0
TETRAMETHYLSILANE 88.22 4.0
TETRAMETHYLTHIOUREA 132.22 5.0
TOLUENE 92.14 7.0
TOLUENE DIISOCYANATE 174.16 9.0
TOLUENE ISOCYANATE 133.15 8.0
TOTAL AROMATIC AMINES 93.13 6.0
TOTAL C2-C5 ALDEHYDES 72.12 3.5
TRANS-1-PHENYLBUTENE 132.20 10.0
TRANS-2-BUTENE 56.11 4.0
TRANS-2-HEPTENE 98.19 7.0
TRANS-2-HEXENE 84.16 6.0
TRANS-2-NONENE 126.24 9.0
TRANS-2-PENTENE 70.13 5.0
TRANS-3-HEXENE 84.16 6.0
TRICHLOROBENZENES 181.45 6.0
TRICHLOROFLUOROMETHANE 137.37 1.0
TRICHLOROTRIFLUOROETHANE 187.38 2.0
TRICHOLROETHYLENE 131.39 2.0
TRIETHYLENE GLYCOL 150.17 6.0
TRIFLUOROMETHANE 70.01 1.0
TRIMETHYLAMINE 59.11 3.0
TRINETHYLBENZENE 120.19 9.0
TRIMETHYLCYCLOHEXANES -'- :- 126'.24 9.0
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Page No. 16
06/26/39
TABLE B-l
MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES
(IN ALPHABETICAL ORDER)
CARBON
CHEMICAL NAME MU NO
TRIMETHYLCYCLOHEXANOL 142.24 9.0
TRIMETHYLCYCLQPENTANE 112.16 8.0
TRIMETHYLCYCLOPENTANONE . 126.20 8.0
TRIMETHYLDECANE 184.36 13.0
TRIMETHYLDECENE 182.35 13.0
TRIMETHYLFLUOROSILANE 92.19 3.0
TRIMETHYLHEPTANES 142.28 10.0
TRIMETHYLHEXANES 128.26 9.0
TRIMETHYLHEXENE 126.24 9.0
TRIMETHYLINDAN 160.26 12.0
TRIMETHYLNONENE 168.32 12.0
TRIMETHYLOCTANES" 156.31 11.0
TRIMETHYLPENTADIENE 110.20 8.0
TRIMETHYLPENTANE 114.23 8.0
T-BUTYL ALCOHOL 74.12 4,0
T-BUTYLBENZENE 134.22 10.0
UNIDENTIFIED 86.18 6.0
VINYL ACETATE 86.09 4.0
VINYL CHLORIDE 62.50 2.0
XYLENE BASE ACIDS 230.00 8.0
B-17
-------
Page No,
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD2 ETH ISOF
NR
1,1,1-TRICHLOROETHANE
1,1,2-TRICHLQROETHANE
1, ",3,4-TETRAMETHYLBENZENE
1, ,3,5-TETRAMETHYLBENZENE
1, ,3-TRIMETHYLBENZENE
1, ,4,5-TETRAMETHYLBENZENE
1, ,4-TRIMETHYLBENZENE
1, -DIETHYLBENZENE
1, -DIMETHYL-3-ETHYL3ENZENE
1, -DIMETHYL-4-ETHYLBENZENE
1,3,5-TRIMETHYLBENZENE
1,3-BUTADIENE
1,3-DIETHYLBENZENE
1,4-BUTANEDIOL
1,4-DIETHYLBENZENE
1-BUTENE
1-BUTYNE
1-CHLOROBUTANE
1-DECENE
l-ETHOXY-2-PROPANOL
1-HEPTENE
1-HEXENE
1-METHYLCYCLOHEXENE
l-METHYL-2-ETHYLBENZENE
1-P1ETHYL-3-ETHYLBENZENE
l-METHYL-3-ISOPRQPYLBENZENE
l-METHYL-3-N-PROPYLBENZENE
l-METHYL-4-ISOPROPYLBENZENE
1-NQNENE
1-OCTENE
1-PENTENE
1-UNDECENE
2,2,3-TRIMETHYLBUTANE
2,3-TRIMETHYLPENTANE
2,4-TRIMETHYLPENTANE
2,5-TRIMETHYLHEXANE
2-DICHLORONITROANILINE
2-DIMETHYLBUTANE
2-DIMETHYLHEXANE
2-DIMETHYLPROPANE
3,3-TRIMETHYLPENTANE
3,3-TRIMETHYL-1-BUTENE
,3,4-TRIMETHYLPENTANE
,3,5-TRIMETHYLHEXANE
,3-DIMETHYLBUTANE
,3-DIMETHYLHEPTANE
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
0.00
1.00
1.00
1.00
0.00
0,00
0.00
0.00
0.00
1.00
1.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
2.00
2.00
1.00
2.00
1.00
2.00
2.00
2.00
1.00
0.00
2.00
4.00
2.00
2^00
3.00
4.00
8.00
3.00
5.00
4.00
5.00
1.00
1.00
2.00
2.00
2.00
7.00
6.00
3.00
9.00
7.00
8.00
8.00
9.00
1.00
6.00
8.00
5.00
8.00
6.00
8.00
9.00
6.00
9.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0,00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
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0.00
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0.00
0.00
0.00
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0
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1
1
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1
1
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0
1
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1
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0
1
1
1
1
1
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0
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
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0
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0.00
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0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0,00
0,00
0.00
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0.00
0.00
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0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0.00
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0.00
0.00
0.00
0.00
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0.00
0.00
0.00
0.00
0.00
0.00
0 . 00
2.00
2.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
o.eo
0.00
0,00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
5.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
-------
Page No.
06/26/89
TABLE B-I
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM
ETH ISOP
2,3-DIMETHYLHEXANE
2.,3-DIMETHYLOCTANE
2,3-DIMETHYLPENTANE-
2-,3-DIMETHYL-l-BUTENE
2,4,4-TRIMETHYL-l-PENTENE
2,4,5-TRIMETHYLHEPTANE
2,4-DIJ1ETHYLHEPTANE
2,4-DIMETHYLHEXANE
2,4-DIMETHYLOCTANE
2,4-DIMETHYLPENTANE
2,5-DIMETHYLHEPTANE
2.5-DIMETHYLHEXANE
2,6-DIMETHYLQCTANE
2,6-DIMETHYLSTYRENE
2-BUTYLTETRAHYDROFURAN
2-BUTYNE
ETHYLHEXANOL
2-
2-ETHYL-l-BUTENE
2-ETHYL-l-HEXANOL
2-FURFURAL
2-HEXENE
2-METHYLDECANE
2-METHYLHEPTANE
2-METHYLHEXANE
2-METHYLOCTANE
2-P1ETHYLPENTANE
2-METHYLPROPANE
2-METHYLPROPENE
2-METHYLPROPENE
2-METHYL-l,3-BUTADIENE
2-NETHYL-l-BUTENE
2-METHYL-l-PENTENE
2-METHYL-2-BUTENE
2-METHYL-2-PENTENE
2-METHYL-3-HEXANONE
2-(2-BUTOXYETHOXY)-ETHANQL
3,,3-DIMETHYLPENTANE
3,4-DIMETHYLOCTANE
3.5,5-TRIMETHYLHEXANE
3,5-DIMETHYLHEPTANE
3-HEPTENE
3-METHYLHEPTANE
3-METHYLHEXANE
3-METHYLOCTANE
3-METHYLPENTAME
3-METHYL-l-BUTENE
3-METHYL-l-PENTENE
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
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-------
Page Wo.
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL WANE
OLE PAR TOL XYL FORM ALD2 ETH ISOP
MR
3-METHYL-CIS-2-PENTENE
3-METHYL-TRANS-2-PENTENE
3-(CHLOROHETHYL)-HEPTANE
4,4-ilETHYLENE DIANILINE
4-METHYLANILINE
4-METHYLHEPTANE
4-METHYLNONANE
4-METHYLOCTANE
4-NETHYL-l-PENTENE
4-METHYL-CIS-2-PENTENE
4-METHYL-TRANS-2-PENTENE
4-PHENYL-l-BUTENE
ACENAPHTHENE
ACENAPHTHYLENE
ACETALDEHYDE
ACETIC ACID
ACETIC ANHYDRIDE
ACETONE
ACETYLENE
ACROLEIN (PROPENAL)
ACRYLIC ACID
ACRYLONITRILE
ADIPIC ACID
ALIPHATICS (per carbon)
ALKENE KETONE
ANINOANTHRAQUINONE
ANILINE
ANTHANTHRENE
ANTHRACENE
ANTHRAQUINONE
A-PINENE
BENZALDEHYDE
BENZENE
BENZOIC ACID
BENZOPYRENES
BENZOTHIAZOLE
BENZO U) ANTHRACENE
BENZO(a)PYRENE
BENZO(b)FLUORANTHENE
BENZO(c)PHENANTHRENE
BENZO(e)PYRENE
BENZO(g,h,i)FLUORANTHENE
BENZO(g,h,i)PERYLENE
BENZO(k)FLUORANTHENE
BENZYLCHLORIDE
BIPHENYL
BIPHENYLOL
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0.00
0.00
0,00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
2.00
2.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.50
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
5.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
3.00
2.00
0.00
1.00
2.00
0.00
1.00
0.00
1.00
0.00
2.00
0,00
0.00
12.00
5.00
7.00
5.00
12.00
0.00
5,00
5.00
6.00
3.00
5.00
3.00
3.00
5,00
3.00
3.00
3.00
6.00
5.00
0.00
5.00
5.00
-------
Page No. 4
06/2o/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP
BROMODINITRQAN1LINE 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
BRQMODINITROBENZENE 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
8UTENE . 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00
BUTOXYBUTENE 1.00 4.00 0.00 0.00 0.00 1.00 0.00 0.00
BUTQXYETHOXYETHANOL 0.00 4.00 0.00 0.00 0.00 2.00 0.00 0.00
BUTQXYETHOXYETHANOL ACETATE 0.00 5.00 0.00 0.00 0.00 2.00 0.00 0.00 1,
BUTYL CARBITOL 0.00 4,00 0.00 0.00 0.00 2.00 0.00 0.00 0.0<
BUTYL CELLOSOLVE 0.00 4.00 0.00 0.00 0.00 1.00 0.00 0.00 0.0<
BUTYLACRYLATE 1.00 4.00 0.00 0.00 0.00 0.00. 0.00 0.00 1.0<
BUTYLBENZENE 0.00 3.00 1.00 0.00 0.00 0.00 0.00 0.00 0.0<
BUTYLBENZOATE 0,00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 6.0<
BUTYLBENZYLPHTHALATE 0.00 5.00 1.00 0.00 0.00 0.00 0.00 0.00 7.0<
BUTYLCYCLQHEXANE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0<
BUTYLISOPROPYLFHTHALATE 0.00 8.00 0.00 0.00 0.00 0.00 0.00 0.00 7.Ox
BUTYRALDEHYDE 0.00 2.00 0.00 0.00 0.00 1.00 0.00 0.00 0.
-------
Page No. 5
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR
C2 ALKYLCYCLOHEXANE 0,00 8.00 0.00 0.00 0.00 0,00 0.00 0.00 0.00
C2 ALKYLINDAN ' 0.00 3.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
C2 ALKYLNAPTHALENE . 0.00 4.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00
C2 ALKYLPHENANTHRENES 0.00 3.00 0.00 1.00 0.00 0.00 0.00 0.00 5.00
C2 COMPOUNDS (DIESEL EXHAUST) 0.00 0.77 0.00 0.00 0.00 0.00 0.12 0.00 1.00
C20 COMPOUNDS (DIESEL EXHAUST) 0.00 13.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C21 COMPOUNDS (DIESEL EXHAUST) 0.00 14,00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C22 COMPOUNDS (DIESEL EXHAUST) 0.00 15.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C23 COMPOUNDS (DIESEL EXHAUST) 0.00 16.00 1.00 0,00 0.00 0.00 0,00 0.00 0.00
C24 COMPOUNDS (DIESEL EXHAUST) 0.00 17.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C25 COMPOUNDS (DIESEL EXHAUST) 0.00 18.00 1,00 0.00 0.00 0.00 0.00 0.00 0.00
C26 COMPOUNDS (DIESEL EXHAUST) 0.00 19.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C27 COMPOUNDS (DIESEL EXHAUST") 0.00 20.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C28 COMPOUNDS (DIESEL EXHAUST) 0.00 21.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C29 COMPOUNDS (DIESEL EXHAUST) 0.00 22.00 1.00 0.00 0.00 0.00 0.00 0,00 0.00
C3 ALKYLCYCLOHEXANE 0.00 9.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C3 ALKYLSTYRENE 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C3 COMPOUNDS (DIESEL EXHAUST) 0.90 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.12
C3 PARAFFIN' 0.00 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C30 COMPOUNDS (DIESEL EXHAUST) 0.00 23.00 1.00 0.00 0.00 0.00 0,00 0.00 0.00
C31 COMPOUNDS (DIESEL EXHAUST) 0.00 24.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C32 COMPOUNDS (DIESEL EXHAUST) 0.00 25.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C33 COMPOUNDS (DIESEL EXHAUST) 0.00 26.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C34 COMPOUNDS (DIESEL EXHAUST) 0.00 27.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C35 COMPOUNDS (DIESEL EXHAUST) 0.00 28.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C36 COMPOUNDS (DIESEL EXHAUST) 0.00 29.00 1.00 0.00 0.00 0.00 0.00 0,00 0.00
C37 COMPOUNDS (DIESEL EXHAUST) 0.00 30.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C38 COMPOUNDS (DIESEL EXHAUST) 0.00 31.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C39 COMPOUNDS (DIESEL EXHAUST) 0.00 32.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C3/C4/C5 ALKYLBENZENES ' 0.00 3.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C4 ALKYLPHENOLS 0.00 3.00 1.00 0.00 0,00 0.00 0.00 0.00 0.00
C4 ALKYLSTYRENES 1.00 3.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C4 COMPOUNDS (DIESEL EXHAUST) 0.04 3.70 0.00 0.00 0.00 0.11 0.00 0.00 0.00
C4 OLEFIN 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C4 PARAFFIN 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C4 SUBSTITUTED CYCLOHEXANE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C4 SUBSTITUTED CYCLOHEXANONE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C40 COMPOUNDS (DIESEL EXHAUST) 0.00 33.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C41 COMPOUNDS (DIESEL EXHAUST) 0.00 34.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C42 COMPOUNDS (DIESEL EXHAUST) 0.00 35.00 1.00 0.00 0.00 0.00 0.00 0,00 0.00
C43 COMPOUNDS (DIESEL EXHAUST) 0.00 36.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C5 ALKYL CYCLOHEXANE 0.00 11.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
C5 ALKYLBENZENES 0.00 4.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C5 ALKYLBENZENES (UNSATURATED) 1.00 2.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C5 ALKYLPHENOLS 0.00 4.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00
C5 COMPOUNDS (DIESEL EXHAUST) 0.04 4.60 0.00 0.00 0.00 0.15 0.00 0.00 0.00
C5 ESTER 0.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00
D OO
-------
Page No.
06/26/89
TABLE B-:
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD2 ETH ISOP
C5 OLEFIN
C5 PARAFFIN
C5 PARAFFIN/QLEFIN .
C5 SUBSTITUTED CYCLOHEXANE
C5H100
C6 ALKYLBENZENE
Co COMPOUNDS (DIESEL EXHAUST)
C6 OLEFJNS
C6 PARAFFIN
C6 SUBSTITUTED CYCLOHEXANE
C6H1803SI3
C7 ALKYLBENZENE
C7 COMPOUNDS (DIESEL EXHAUST)-
C7 CYCLOPARAFFINS
C7 OLEFINS
C7 PARAFFINS
C7H12
C7H120
C7-C16
C8 COMPOUNDS (DIESEL EXHAUST)
C3 CYCLOPARAFFINS
C8 OLEFINS
C8 PARAFFIN
C8 PHENOLS
C8H14
C8H2404SI4
C9 COMPOUNDS (DIESEL EXHAUST)
C9 CYCLOPARAFFINS
C9 OLEFINS
C9 PARAFFIN
C9 PHENOLS
CAMPHENE
CAPROLACTAM
CARBITOL
CARBON DISULFIDE
CARBON TETRACHLORIDE
CARBONYL SULFIDE
CARYOPHYLLENE
CELLOSOLVE
CELLOSOLVE ACETATE
CHLOROBENZENE
CHLORODIFLUOROMETHAME
CHLOROFORM
CHLOROPENTAFLUOROETHANE
CHLOROPREME
CHLOROTRIFLUQRQMETHANE
CHRYSENE
1.00
0.00
0.50
0.00
0,00
0.00
0.22
1.00
0.00
0,00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
1.00
0.00
0.21
0.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
3.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
3.00
5,00
4.00
11.00
5.00
5.00
4.50
4.00
6.00
12.00
6.00
6,00
1.40
7.00
5.00
7.00
5.00
5.00
11.00
4.90
8.00
6.00
8.00
1,00
6.00
8.00
3.62
9.00
7.00
9.00
2.00
8.00
5.00
2.00
1.00
0.00
0.00
9.00
2.00
3.00
1.00
0.00
0.00
0.00
0.00
o.oo
0.00
0.00
0,00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
1.00
0.80
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.06
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.34
0.00
0.00
0.00
0.00
0.00
0.00
0.61
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.07
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.06
0.00
0,00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
0.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0 . 00
0.00
0.00
0 . 00
0.00
0,00
0.00
0.93
0.00
0,00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
1.00
0.00
0.00
1.00
5.00
1.00
1 . GO
2.00
0 . 00
1.00
3.00
-------
Page No.
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD2 ETH ISGP
CIS-1.4-DIMETHYLCYCLOHEXANE
CIS-2-BUTENE
CIS-2-HEPTENE
CIS-2-HEXENE
CIS-2-QCTENE
CIS-2-PENTENE
CIS-3-HEXENE
CORONENE
CREOSOTE
CRESOL
CROTONALDEHYDE
C'JMEME (ISOPROPYL BENZENE)
CYCLOHEPTANE
CYCLOHEXANE
CYCLQHEXANOL
CYCLOHEXANONE
CYCLOHEXENE
CYCLOPENTAANTHRACENES
CYCLOPENTANE
CYCLOPENTAPHENANTHRENES
CYCLOPENTA(c,d)PYRENE
CYCLOPENTENE
CYCLOPENTYLCYCLOPENTANE
DECALINS
DENATURANT
DIACETONE ALCOHOL
DIBENZANTHRACENES
DIBENZOPYRENES
DIBENZO(a,h)ANTHRACENE
DIBENZPHENANTHRENES
DIBUTYL ETHER
DIBUTYLPHTHALATE
DICHLOR08ENZENES
DICHLORODIFLUOROMETHANE
DICHLOROMETHANE
DICHOLROTETRAFLUOROETHANE
DIETHYLCYCLOHEXANE
DIETHYLENE GLYCOL
DIETHYLMETHYLCYCLOHEXANE
DIHYDRONAPTHALENE
DIHYDROXYNAPTHALENEDIONE
DIISOPROPYLBENZENE
DIMETHYL ALKYL AMINES
DIMETHYLBENZYLALCOHOL
DIMETHYLBUTANE
DIMETHYLBUTANEDIOATE
DIMETHYLBUTENE
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
o.oo
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
o.oo
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
1.00
3.00
0.00
3.00
2.00
4.00
1.00
2.00
0.00
1.00
0.00
0.00
2.00
7.00
6.00
6,00
6.00
2.00
3.00
5.00
3.00
2.00
1.00
10.00
10.00
1.00
4.00
1.00
1.00
1.00
1.00
6.00
9.00
1.00
0.00
0.00
0.00
10.00
2.00
11.00
2.00
2.00
4.00
3.00
1.00
6.00
4.00
4.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
1.00
1.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.
0.
0.
0.
0.
0.
0.
1.
1.
0.
0.
0.
0.
0.
0.
0.
0.
I.
0.
1.
1.
0.
0.
0.
0.
0.
1.
1.
1.
1.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
1.
1.
0.
1.
0.
0.
0.
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.00
.00
.00
.00 '
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
0,00
2.00
2.00
2.00
2.00
2.00
2.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0 . 00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
0.00
0 . 00
0.00
0.00
0.00
0.00
0.00
9.00
2.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
5.00
0.00
5.00
1.00
0.00
0.00
0.00
0.00
0.00
6.00
8.00
6.00
6.00
0.00
7.00
5.00
1.00
1.00
2.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
R-0/1
-------
Page Nlo.
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL WANE
OLE PAR TOL XYL FORM ALD2 ETH ISOP
DirtETHYLBUTYLCYCLOHEXANE
DIMETHYLCYCL08UTANONE
DII1ETHYLCYCLOHEXANE -
DIMETHYLCYCLOPENTANE
DIMETHYLCYCLQPENTENES
DIMETHYLDECANE
DIMETHYLETHER
DIHETHYLE7HYL3ENZOIC ACID
DIMETHYLETHYLCYCLQHEXANE
DIMETHYLFORHAI1IDE
DIMETHYLHEPTANES
DINETHYLHEPTANOL
DIMETHYLHEXADIENE
DIMETHYLHEXANEDIQATE
DIMETHYLHEXANES
DINETHYLHEXENE
DIMETHYLINDANS
DIMETHYLINDENE
DIMETHYLNAPHTHYRIDINE
DIHETHYLNAPTHALENE
DIMETHYLNOMANES
DINETHYLOCTANES
DIMETHYLQCTANOL
DIMETHYLOCTENES
DIMETHYLOCTYNE
DIMETHYLPENTANE
DIHETHYLPENTANEDIOATE
DIMETHYLPENTANOL
DIMETHYLPENTENE
DINETHYLPHTHALATE
DIMETHYLTEREPHTHALATE
DIMETHYLUNDECANE
DIPHENYLETHANE
DIPROPYLENE GLYCOL
DIFROPYLPHTHALATE
DIVINYLBENZENE
DI(ETHYLPHENYL)ETHANE
DI-CS ALKYL PHTHALATE
DQDECENE
D-LIPIONENE
ElCOSAWE
EPICHLOROHYDRIN
ETHANE
ETHANOLAMINE
ETHYL ACETATE
ETHYL ACRYLATE
ETHYL ALCOHOL
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
12.
6.
3.
7.
5.
12.
n
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10.
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9.
9.
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6.
8.
6.
3.
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4.
11.
10.
10.
8.
9.
7.
5.
7.
5.
3.
3 .
13.
0.
4.
7.
0.
4.
17.
10,
4.
20.
3 .
0.
0.
3 .
**
<_ .
0.
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
-40
40
,00
,00
,40
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
1.
0.
0.
0.
0.
0.
0.
0.
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0.
0.
0.
0.
n
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0.
0.
0.
n
4. B
0.
0.
0.
0.
0.
0.
0.
0.
0.
0.
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
.00
,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
1.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
,00
.00
.00
.00
.00
.00
.00
.00
.00
,00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
o.oc
o.oc
o.oc
o.oc
o.oc
o.oc
o.oc
l.OC
o.oc
l.OC
o.oc
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o.oc
o.oc
o.oc
o.oc
o.oc
o.oc
o.oc
o.oc
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7.0<
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Q.Oi
0.0'
1.6'
1.6'
l.O1
1.0
1.6
B-25
-------
Page No.
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD;
ETH ISOP
ETHYL CHLORIDE
ETHYL ETHER
ETHYLAMINE
ETHYLBENZENE
ETHYLBICYCLOHEPTANE
ETHYLCYCLOHEXANE
ETHYLCYCLOPENTANE
ETHYLCYCLOPENTENE
ETHYLDIMETHYLBENZENE
ETHYLDIMETHYLCYCLOHEXANE
ETHYLDIMETHYLOCTANE
ETHYLDIMETHYLPENTANE
ETHYLDIMETHYLPHENOL
ETHYLENE
ETHYLENE DIBROMIDE
ETHYLENE DICHLORIDE
ETHYLENE GLYCOL
ETHYLENE OXIDE
ETHYLENEAMINES
ETHYLFURAN
ETHYLHEPTANE
ETHYLHEPTENE
ETHYLHEXANE
ETHYLHEXANOATE
ETHYLINDAN
ETHYLISOPROPYL ETHER
ETHYLMERCAPTAN
ETHYLMETHYLCYCLOHEXANE
ETHYLMETHYLCYCLOPENTANE
ETHYLMETHYLHEXANE
ETHYLMETHYLOCTANE
ETHYLOCTANE
ETHYLOCTENE
ETHYLPENTENE
ETHYLPHENYLPHENYLETHANE
ETHYLPROPYLCYCLOHEXANE
ETHYLSTYRENE
ETHYLTOLUENE
ETHYL-T-BUTYL ETHER
FLUORANTHENE
FLUORENE
FORMALDEHYDE
FORMIC ACID
FURFURYL ALCOHOL
GLYCEROL
GLYCOL
GLYCOL ETHER
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0,00
1.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
0.00
0.00
0.
2.
0.
1.
16.
8.
7.
5.
2.
10.
12.
9.
2.
0,
0.
0.
0.
1.
0.
o
L. «
9.
7.
3.
7.
3.
3.
2.
9.
Q.
9.
11.
10.
8.
5.
1.
11.
1.
1.
4.
0.
0.
0.
0.
1.
1.
0.
0.
00
00
40
00
00
00
00
00
00
00
00
00
00
00
00
00
40
00
40
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
50
40
80
0.00
0.00
0.00
1.00
0.00
0.00
o.oo
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0-00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1,00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
1.00
0.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
.00
.00
.00
.00
.00
.00
.00
,00
.00
.00
.00
.00
,00.
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
,00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
,00
.00
.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0,00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0 , 00
0.00
0.00
2.00
0^ -v
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1.60
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0 . 00
0,00
0.00
2.00
2.00
1.60
1.00
1.60
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
5.00
0.00
1 . 00
0.00
1 . 50
l.oO
3.20
-------
Patje No.
06/26/89
10
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR
roL XYL FORN ALD;
ETH ISOP
GLYQXAL
HENEICOSANE
HEPTA0IENAL
HEPTANE
HEPTANONE
HEPTENE
HEXADECANE
HEXADEGANOIC ACID
HEXADIENAL
HEXAFLUOROETHANE
HEXAMETHYLENEDIAMINE
HE.XANAL
HEXANE
HEXENE
HEXYLENE GLYCOL
HEXYNE
INDANE
INDENE
INDENO(l,2.,3-cd)PYRENE
ISOAMYL ALCOHOL
ISOAMYLBENZENE
ISOBUTANE
ISOBUTYL ALCOHOL
ISOBUTYLACETATE
ISOBUTYLACRYLATE
ISOBUTYLBENZENE
ISOBUTYLENE
ISOBUTYLISOBUTYRATE
ISOBUTYRALDEHYDE
ISOMERS OF BUTENE
ISOHERS OF BUTYLBENZENE
ISOMERS OF C10H10
ISOMERS OF C10H18
ISQMERS OF C11H20
ISQMERS OF C9H16
I50I1ERS OF DECANE
ISOMERS OF DIETHYLBENZENE
ISOMERS OF DODECANE
ISOMERS OF ETHYLTOLUENE
ISOMERS OF HEPTADECANE
ISOMERS OF HEPTANE
ISOMERS OF HEXANE
ISOMERS OF NONANE
ISOMERS OF OCTADECAWE
I.50MERS OF OCTANE
ISOMERS OF PENTADECANE
ISOMERS OF PENTANE
0.00
0.00
1.00
0.00
0.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.50
1.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
0.00
0.00
1.00
0.00
1.00
1.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
o.oo
0.00
0.00
0.00
0.00
0.00
0.00
1.
21.
1.
7.
7.
5.
16.
15.
0.
0.
6.
4.
6.
4.
6.
5.
1.
0.
0.
5.
4.
4.
4.
5.
4.
3.
f^
A.
7.
2.
^
j. .
3.
0.
8.
11.
7.
10.
n
U »
12.
1.
17.
7,
6.
9.
18.
8.
15.
5.
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
00
,00
,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
0.00
0,00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
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-------
Page No.
06/26/89
1.1.
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD:
ETH ISOP
I50I1ERS OF PENTENE
ISOI1ERS OF PRQPYLBENZENE
ISQNERS OF TETRADECANE
ISOMERS OF TRIDECANE
ISOMERS OF UNDECANE
ISOMERS OF XYLENE
ISQQCTANE
I30PENTANE
ISOPRENE
ISOFROPYL ALCOHOL
I50PROPYLACETATE
ISQPROPYLBENZENE
ISOPROPYLCYCLQHEXANE
ISQPROPYLCYCLOPENTANE
ISQPRQPYLMETHYLCYCLOHEXANE
ISOVALERALDEHYDE
LACTOL SPIRITS
LIMONENE
MALEIC ANHYDRIDE
METHANE
METHOXYETHOXYBUTANONE
METHOXYETHOXYETHANOL
METHOXYNAPHTHALENE
METHYL ALCOHOL
METHYL Cll ESTER
METHYL C12 ESTER
METHYL C13 ESTER
METHYL C14 ESTER
METHYL C15 ESTER
METHYL C19 ESTER
METHYL C20 ESTER
METHYLACETATE
METHYLACETOPHENQNE
METHYLACETYLENE (PROPYNE)
METHYLACRYLATE
METHYLAL
METHYLALLENE
METHYLAMYL KETONE
METHYLANTHRACENES
NETHYLBENZANTHRACENES
METHYLBENZPHENANTHRENE
METHYLBIPHENYL
METHYLBUTADIENE
METHYLBUTENE
METHYLBUTYL KETONE
METHYLCARBITOL
METHYLCELLOSOLVE
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
2.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.50
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0.00
0.00
0.00
0.00
2.00
1.00
0.00
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0.00
0.00
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0.00
0.00
0.00
0.00
0.00
0.00
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0.00
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0.00
0.00
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0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
2.00
0,00
0.00
1.00
1.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
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0.00
0.00
0 . 00
0.00
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0.00
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0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
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0.00
0.00
0.00
0.00
0.00
0
0
0
0
0
0
0
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0
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0
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0
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0
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.00
.00
.00
.00
.00
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.00
.00
.00
.00
.00
.00
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.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
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.00
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.00
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0.00
0 . 00
0.00
0.00
0.00
0.00
0.00
0.00
1.50
i.OO
0.00
0.00
0 . 00
o.-oo
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
1.00
0.00
0.00
0.00
5.00
3.00
3.00
5.00
0 . 00
0.00
0 . 00
0 . 00
0.00
-------
Page No. 12
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHENICAL NAME OLE PAR TOL XYL FQRN ALD2 ETH 1SOP
METHYLCHLORIDE 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
HETHYLCHRYSENES ' 0.00 1.00 1.00 1.00 0.00 0.00 0.00 0.00
METHYLCYCLOHEXADIENE 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00
P1ETHYLCYCLOHEXANE 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00
11ETHYLCYCLOHEXENE -. 1.00 5.00 0,00 0.00 0.00 0.00 0.00 0.00
METHYLCYCLOOCTAME 0.00 9,00 0.00 0.00 0.00 0.00 0.00 0.00
METHYLCYCLOPENTADIENE 1.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00
METHYLCYCLQPENTANE 0.00 6,00 0.00 0.00 0.00 0.00 0.00 0.00
METHYLCYCLQPENTENE 1.00 4,00 0.00 0.00 0.00 0.00 0.00 0.00
flETHYLDECALINS 0.00 11,00 0.00 0.00 0.00 0.00 0.00 0.00
METHYLBECANES 0.00 11.00 0.00 0.00 0.00 0.00 0.00 0.00
flETHYLDECENE 1.00 9.00 0.00 0.00 0.00 0.00 0.00 0.00
METHYLDIHYDRONAPHTHALE - 0.00 3.00 0.00 1.00 0.00 0.00 0.00 0.00
METHYLDODECANE 0.00 13.00 0.00 0.00 0.00 0.00 0.00 0.00
METHYLDODECANOATE 0.00 12.00 0.00 0.00 0.00 0.00 0.00 0.00 1,
NETHYLENE BROMIDE 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0=00 1,
METHYLENE CHLORIDE 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1,
METHYLENEBIS(C6H4NCO) 0.00 1.00 1.00 0.00 0.00 0.00 0.00 0.00 7.0'
METHYLENE(b)4-PHENYLISOCYANATE 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 8.0'
METHYLETHYL KETONE 0.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0'
METHYLETHYLHEPTANE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0,0'
NETHYLETHYLPENTANOATE 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0'
METHYLFLUORANTHENES 0.00 1,00 1.00 1.00 0.00 0.00 0.00 0.00 1.0'
METHYLFORMATE 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0'
METHYLGLYOXAL 0.00 0.00 0.00 0.00 1.00 1.00 0.00 0.00 0.0'
METHYLHEPTANE 0.00 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0'
METHYLHEPTANOL 0.00 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0'
METHYLHEPTENE 1.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0'
METHYLHEPTYNE 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0'
METHYLHEXADIENE - 1.00 1.00 0.00 0.00 0.00 2.00 0.00 0.00 0.0'
METHYLHEXANAL 0.00 5.00 0.00 0.00 0.00 1.00 0.00 0.00 0.0
METHYLHEXANE 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLHEXENES 1.00 5.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLINDANS 0.00 2.00 0.00 1.00 0.00 0.00 0.00 0.00 0.0
METHYLINDENE 1.00 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.0
METHYLISOBUTYL KETONE 0.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLISOPROPYLCYCLOHEXANE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLNETHACRYLATE 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0
METHYLHETHYLPROPENOATE 1.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0
METHYLtlYRISTATE 0.00 14.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0
METHYLNAPHTHALENES 0.00 3.00 0.00 1.00 0.00 0.00 0.00 0.00 0.0
METHYLNONANE 0.00 10.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLNONENE 1.00 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLOCTANES 0.00 9.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLPALMITATE 0,00 16.00 0.00 0.00 0.00 0.00 0.00 0.00 1.0
METHYLPENTANE 0.00 6.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
METHYLPENTENES 1-00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.0
-------
Page No.
06/20/89
13
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TQL XYL FORM ALD2 ETH I50P
NR
METHYLPHENANTHRENES
METHYLPROPYLCYCLQHEXANE
METHYLPROPYLNONAWE
METHYL3TEARATE
METHYL5TYRENE
METHYLUNDECANE
METHYL-T-BUTYL ETHER
MINERAL SPIRITS
MYRCENE
M-DICHLOROBENZENE
M-DIETHYLBENZENE
M-ETHYLTOLUENE
M-XYLENE
M-XYLENE AND P-XYLENE
NAPHTHA
NAPTHALENE
NITROBENZENE
NONADECANE
NONADIENE
NQNANE
NONENE
NQNENONE
NONYLPHENOL
N-AHYLBENZENE
N-BUTANE
N-BUTYL ALCOHOL
N-BUTYLACETATE
N-DECANE
N-DODECANE
N-HEPTADECANE
N-HEXYLBENZENE
N-PENTADECANE
N-PENTANE
N-PENTENE
N-PENTYLCYCLOHEXANE
N-PHENYLANILINE
N-PROPYL ALCOHOL
N-PROPYLACETATE
N-PROPYLBENZENE
N-TETRADECANE
N-TRIDECANE
N-UNDECANE
OCTAHYDROINDENES
OCTAMETHYLCYCLOTETRASILOXANE
OCTANE
QCTANOL
OCTATRIENE
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
3.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
1.00
1.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
2.00
2.00
10.00
13.00
18.00
0.00
12.00
3.00
6.00
4.00
1.00
2.00
1.00
0.00
0.00
8.00
2.00
1.00
19.00
3.00
9.00
7.00
7.00
8,00
4.00
4.00
4.00
5.00
10.00
12.00
17.00
5.00
15.00
5,00
3.00
11.00
0.00
1.50
4.00
2.00
14.00
13.00
11,00
9,00
8,00
8.00
8.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
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0.00
0.00
0.00
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1.00
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0.00
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00
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3.00
0.00
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1.00
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0.00
0.00
0.00
5.00
0.00
0.00
0.00
0.00
O.O.Q
0.00
5.00
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1.00
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0.00
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1.00
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0.00
0.00
0.00
0.00
0.00
0.00
0.00
-------
Page No.
06/26/89
14
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALD2 ETH 1SOP
OCTENE
OXYGENATES
0-DICHLOROBENZENE
0-ETHYLTOLUENE
0-XYLENE
PALMITIC ACID
PARAFFINS (C16-C34)
PARAFFINS (C2-C7)
PARAFFINS/OLEFINS (C12-C16)
PENTADIENE
PENTANOL
PENTENYNE
PENTYLBENZENE
PENTYLCYCLOHEXANE
PENTYLIDENECYCLOHEXANE
PENTYNE
PERCHLOROETHYLENE
PERYLENE
PHENANTHRENE
PHENOL
PHENYLISQCYANATE
PHENYLNAPHTHALENES
PHTHALIC ANHYDRIDE
PIPERYLENE
POLYETHYLENE GLYCOL
PROPADIENE
PROPANE
PRQPENE
PROPENYLCYCLOHEXANE
PROPIONALDEHYDE
PROPIONIC ACID
PROPYLBENZENE
PROPYLCYCLOHEXANE
PROPYLENE DICHLORIDE
PROPYLENE GLYCOL
PROPYLENE OXIDE
PROPYLHEPTENES
PYRENE
P-DICHLOROBENZENE
P-ETHYLTQLUENE
P-TOLUALDEHYDE
P-XYLEWE
SEC-BUTYL ALCOHOL
SEC-BUTYLBENZENE
SILOXANE
STYREME
SUBSTITUTED C9 ESTER (C12)
1.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.50
2.00
0.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
2.00
0.00
1.50
0.00
1.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.50
6.
4.
1.
1.
0.
15.
25.
4.
13.
1.
5.
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11.
10.
4.
0.
0.
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1.
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0.
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1.
1.
0.
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5.
0.
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0.
0.
0.
0.
0.
0.00 12.00 0.00 0.00 0.00 0.00 0.00 0.00
B-31
-------
Page No.
06/26/89
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE
PAR TOL XYL FORM ALD2 ETH ISOP
KIR
TEREFHTHALIC ACID .
TERPENES
TETRACHLORQBENZENES -
TETRAFLUOROMETHANE
TETRAMETHYLBENZENE
TETRAMETHYLCYCLOBUTENE
TETRAMETHYLCYCLOPENTANE
TETRAMETHYLHEXANE
TETRAMETHYLPENTANONE
TETRAMETHYL3ILANE
TETRAMETHYLTHIOUREA
TOLUENE
TOLUENE DIISOCYANATE
TOLUENE ISOCYANATE
TOTAL AROMATIC AMINES
TOTAL C2-C5 ALDEHYDES
TRANS-1-PHENYLBUTENE
TRANS-2-BUTENE
TRANS-2-HEPTENE
TRANS-2-HEXENE
TRANS-2-NONENE
TRANS-2-PENTENE
TRANS-3-HEXENE
TRICHLOROBENZENES
TRICHLOROFLUOROMETHANE
TRICHLQRQTRIFLUOROETHANE
TRICHOLROETHYLENE
TRIETHYLENE GLYCOL
TRIFLUOROMETHANE
TRIMETHYLAMINE
TRIMETHYLBENZENE
TRIMETHYLCYCLOHEXANE3
TRIMETHYLCYCLOHEXANOL
TRIMETHYLCYCLOPENTANE
TRIMETHYLCYCLOPENTANONE
TRIMETHYLDECANE
TRIMETHYLDECENE
TRIMETHYLFLUOROSILANE
TRIMETHYLHEPTANES
TRIMETHYLHEXANES
TRIMETHYLHEXENE
TRIMETHYLINDAM
TRIMETHYLNONENE
TRIMETHYLOCTANES
TRIMETHYLPENTADIENE
TRIMETHYLPENTANE
T-BUTYL ALCOHOL
0.00
1.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
1.00
0.00
1.00
0.00
2.00
0.00
0.00
1.00
8.00
1.00
0.00
2.00
6.00
9.00
10.00
9.00
4.00
4.00
0.00
0.00
0.00
1.00
1.50
1.00
0.00
3.00
2.00
5.00
1.00
2.00
1.00
0.00
0.00
0.00
2.00
0.00
3.00
1.00
9.00
9.00
8.00
8.00
13.00
11.00
2.00
10.00
9.00
7.00
4.00
10.00
11.00
4.00
8.00
4.00
0.00
0.00
0.00
0.00
0.00
0.00
0,00
0.00
0.00
0.00
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1.00
1.00
1.00
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-------
Page No.
06/26/89- --
TABLE B-2
SPECIES PROFILES BY BOND GROUPS FOR CB-4
CHEMICAL NAME
OLE PAR TOL XYL FORM ALDI
ETH ISOP
Nil
T-BUTYLBENZENE
UNIDENTIFIED
VINYL ACETATE
VINYL CHLORIDE
XYLENE BASE ACIDS
0.00
0.00
1.00
0.00
0.00
2.00
6.00
1.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0,00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
0.00
1.00
0.00
0.00
0.00
0.00
0.00
0.00
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1. 0>
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0.0<
B-33
-------
APPENDIX C
TEST CASE RUN OUTPUT
C-l
-------
-------
mwmwmwwmwmtwttm
t t
* OZONE ISOPLKTH PLOTTING PACKAGE *
* WIH OPTIONAL MECHANISMS *
» *
* o z i P a - 4 »
* t
* MAI, 1989 *
C-2
-------
-------
TEST CASE
PHOTOIYTIC RATS CONSTANTS CALCULATED FOR
LOS ANGELES, CALIF.
LATITUDE 34.058
LONGITUDE 118.250
TIME ZONE 7.0
DATS 6 21 1986
TIMS 800 TO 1800
LOCAL DAYLIGHT TIME
DILUTION DETERMINED FROM THE FOLLOWING
INVERSION HEIGHTS INITIAL 510. FINAL 830.
TIMING START 800. STOP 1500.
MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR)
TIME 800 900 1000 1100 1200 1300 1400 1500
HEIGHT 510.0 530.9 557.3 582.0 500.2 513.1 522.5 630.0
REACTIVITY
EMISSIONS ETH TRACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052
EMISSIONS FORM FRACTION 0.021 TOL FRACTION 0.089 IYL FRACTION 0.117
EMISSIONS PAR FRACTION 0.564 NR FRACTION 0.085
H02/NOI 0.250
C-3
-------
TSST CASE
TIME
(LOT )
800.
900.
1000.
1100.
1200.
1300.
1400.
1500.
1600.
1700.
1800.
KMOC
TOTAL
1.00000
0.93318
0.84563
0.76023
0.67940
0.59977
0.53808
0.50054
0.47674
0.45927
0.44836
HMOC/
HOX
10.00000
10.11670
10.78440
12.77614
18.13698
37.94343
133.97348
227.14540
225.09323
204.30595
176.18916
HOI
TOTAL
0.10000
0.09224
0.07841
0.05950
0.03746
0.01581
0.00402
0.00220
0.00212
0.00225
0.00254
N02
FBACTION
0.25000
0.45350
0.72144
0.84197 .
0.89870
0.93430
0.95470
0.96107
0.96380
0.96775
0.97503
03
(IHSTAHT
0.00000
0.01249
0.04464
0.09786
0.16365
0.23743
0.28547
0.29914
0.30931
0.31735
0.32322
HAHHUM 08S BOOH A7E 03 = 0.32048 CENTERED AT 1730. LDT
C-4
-------
c
0
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0.360+
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0.320+
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I
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0.240+
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800. 900. 1000. 1100.
1200. 1300. 1400. 1500. 1600. 1700. 1800.
TIME (LDT)
TEST CASK
-------
-------
APPENDIX 0
-EXAMPLE OF SINGLE CALCULATION OUTPUT
D-l
-------
-------
* *
* OZONB ISOPL2TH PLOTTING PACKAGE *
* WITH OPTIONAL HECHAHISHS *
i i
* 0 I I PM - 4 *
* *
t HAT, 1989 *
t- t
mm*mw*tttm$mt*t*m*****m
D-2
-------
-------
EXAMPLE OF SINGLE CALCULATION
PHOTOLYTIC RATE CONSTANTS CALCULATED FOR
TEST cm
LATITUDE 38.629
LONGITUDE 90.206
TIME ZONE 8.0
DATS 6 21 1988
TIME 800 TO 1800 LOCAL DAYLIGHT TIME
DILUTION.DETERMINED FSOM THE FOLLOWING
INVERSION HEIGHTS INITIAL 250. FINAL 1700.
TIMING START 800. STOP 1500.
MIXING HEIGHTS (AT THE BEGINNING OF EACH ffOUB)
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 HOUS)
HOUR 0123455789
10 11
TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.0
304.0 302.0
RELATIVE HUMIDITY (AT TIE BEGINNING OF EACH HOUR)
0123456789
10 11
(X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 30.0 30 0 30 0
35.0 40.0
:D-3
-------
TRANSPORTED CONCENTRATIONS
ALOFT OZONE 0.040 HYDROCARBON 0.030 HOX 0.002 PPM
COHTISOOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS)
SPECIES HOUR 1 2 3 4 5 6 7 8 3 10
11
VOC FRACTION 0.079 0.065 0.063 0.044 0.027 0.019 0.018 0.015 0.014 0.018
0.009
SOX FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047
0.024
CO FRACTION 0.038 0.056 0.041 0.034 0.034 0.034 0.034 0.038 0.041 0.045
0.060
TRANSPORTED BIOGSNIC CONCENTRATIONS
SURFACE LAYER ISOP 0.000 APIN 0.000
ALOFT ISOP 0.000 APIN 0.000
THE FOLLOWSG BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS
(EXPRESSED AS BOND FRACTIONS)
APIN ETH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500
FORM FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000
PAR FRACTION 6.000 SR FRACTION 0.000
BIOGENIC EMISSIONS (IN OMITS OF PPM/HR)
SPECIES HOUR 1 2 3 4 5 8 7 8 9 10
11
ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001
0.001
APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001
0.001
-------
WATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUB)
2345
0
' 10
1
11
PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607.
15029. 15373.
PRESSURE
REACTIVITY
EMISSIONS
EMISSIONS
EMISSIONS
ALOFT
ALOFT
ALOFT
S02/NOX
29.95 INCHES OF HG
2TH FRACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052
FORM FRACTION 0.021 TOL FRACTION 0.089 ffl, FRACTION 0.117
PAR FRACTION 0.564 NR FRACTION 0.085
ETH FRACTION 0.034 OLE FRACTION 0.020 - ALD2 FRACTION 0.037
FORM FRACTION 0.070 'TOL FRACTION 0.042 IYL FRACTION 0.026
PAH FRACTION 0.498 SR FRACTION 0.273
0.250
D-5
-------
EXAMPLE OF SINGLE CALCULATION
TIME
(LOT)
800.
900.
1000.
1100.
1200.
1300.
1400.
1500.
1600.
1700.
HHOC
TOTAL
0.80010
0.42922
0.27629
0.20770
0.16933
0.14184
0.12207
0.11028
0.10581
0.10408
HMOC/
HOX
10.00125
9.20272
9.34275
10.23478
12.69081
19.44312
32.36849
39.21800
45.15876
47.18596
NO!
TOTAL
0.08000
0.04664
0.02957
0.02029
0.01334
0.00729
0.00377
0.00281
0.00234
0.00221
N02
FRACTION
0.25000
0.52956
0.67070
0.74582
0.31436
0.87057
0.90964
0.92456
0.93231
0.94540
03
(INSTANT,
0.00000
0.02159
0.03988
0.05704
0.07892
0.10678
0.13198
0.14755
0.15965
0.16583
1800. 0.10468 42.13735 0.00248 0.96803 0.16826
MAXIMUM OHK BOOH AVE 03 = 0.16730 CSHTESED AT 1730.
D-6
-------
c
0
8
C
I
I
I
H
A
T
I
0
I
p
P
if
U.ZUU+ T 1 * 1 1 1 T
I
I
I
I
0.180+
I
I
I
I
0.160+
1
I 0
I 000
I 0
0.140+ 00
I 00
I 0
I 0
I 0
0.120+ . 0
I 0
I 0
I 0
I 0
0.100+ 0
I 00
I 0
I 0
I 0
0.080+ 0
I 0
I 0
0
I 0
0.060+ 00
I 0
I . 00
I 0 0
I 0 0
0.040+ 00
I 0
I 0
I 0
I 0 0
0.020+ 0
I 0
I 00
10 0
I
0.000+ + + + + + + +
800. 900. 1000. 1100. 1200. 1300. 1400. 1500.
TIMS (LDT)
-T T T
I
I
I
I
+
T
I
00 000 01
00 0 0 I
000 +
0 0 I
I
I
I
+
I
I
I
I
+
I
[
I
I
+
I
I
I
I
+
I
I
T
I
+
I
I
I
I
t
I
I
I
I
+
I
I
I
I
+ + +
1600.. 1700. 1800
EXAMPLE 0? SIHGEK" CALCULATION
-------
-------
APPENDIX E
EXAMPLE OF EKMA OPTION OUTPUT
E-l
-------
-------
***************************************
t t
* OZOHE ISOPUIH PLOTTING PACXAGS *
_* WITH OPTIONAL HECHAHISMS *
'* *
* 0 2 I P M - 4 *
$ *
* MAI, 1989 *
* *
***************************************
-------
EXAMPLE OF EKMA OPTIOH
PHOTOLTTIC RAW CONSTANTS CALCULATED FOE
TEST CITY
LATITUDE 38.629
LONGITUDE 90.206
TIME ZONE 6.0
DATE 5 21 1988
TIME .. ^ 900 TO 1800 LOCAL DAYLIGHT TIME
DILUTION .DETERMINED FROM THE FOLLOWING
INVERSION HEIGHTS INITIAL 250. FINAL 1700.
TIMING START 800. STOP 1500.
MIIING 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 1610.3 1700.3
TEMPERATURE (AT TO BEGINNING OF EACH 8008)
HOUR 0123458789
10 11
TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.
304.0 302.0
RELATIVE HUMIDITY (AT THE BEGINNING OF EACH HOUR)
0123456789
10 11
(X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 30.0 30 0 30
35.0 40.0
£-3
-------
WATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOOK)
HOUR "012345
0
10
1
11
PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159- 15989. 14366. 13607.
15029. 15373.
PRESSURE
REACTIVITY
EMISSIONS
EMISSIONS
EMISSIONS
ALOFT
ALOFT
ALOFT
N02/NOX
29.95 INCHES OF
STH FBACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052
FORM FRACTION 0.021 TOL FRACTION 0.089 XIL FRACTION 0.117
PAR FRACTION 0.564 NR FRACTION 0.085
STH FRACTION 0.034 OLE FRACTION 0.020 ALD2 FRACTION 0.037
FORM FRACTION 0.070 TOL FRACTION 0.042 XTL FRACTION 0.026
PAR FRACTION 0.498 SR FRACTION 0.273
0.250
E-4
-------
TRANSPORTED CONCENTRATIONS
ALOFT OZOHE 0.040 HYDROCARBON 0.030 NOX 0.002 PPM
CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS)
SPECIES HODR 1 2 3 4 5 5 7 8 9 10
11
TOC FRACTION 0.099 0.081 0.079 0.055 0.034 0.024 0.023 0.018 0.018 0.022
0.012
HOX FRACTION 0.215 0.183 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047
0.024
CO TRACTION 3.038 0.056 0.041 0.034 0.034 0.034 0.034 3.038 0.041 0.045
0.060
TRANSPORTED 3IOGZNIC CONCENTRATIONS
SURFACE LATER ISOP 0.000 APIN 0.000
ALOFT ISOP 0.000 APIN 0.000
THE FOLLOWING BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS
(EXPRESSED AS BOND FRACTIONS)
APIN ETH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500
FORK FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000
PAR FRACTION 6.000 SR FRACTION 0.000
BIOGENIC EMISSIONS (IN UNITS OF PPM/HR)
SPECIES HOUR 1 2 3 4 5 6 7 8 9 10
11
ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 3.001 0.001
0.001
APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001
0.001
tE-5
-------
EKMA CALCULATIONS ARE PERFORMED TO ESTIMATE
SITE-SPECIFIC VOC CONTROL REQUIREMENTS
BASE YEAH OZONE 0.150 PPH
BASE YEAR NNOC/NOX 8.000
ANTICIPATED CHANGE IN SOX -10.000 PERCENT
FUTURE OZONE TRANSPORTED ALOFT 0.040 PPM
FUTURE NMOC TRANSPORTED ALOFT 0.024 PPMC
FUTURE NOX TRANSPORTED ALOFT 0.002 PPH
EMISSION CREDITS IILL BE ALLOWED FOR CO
ANTICIPATED CHANGE IN CO -50.000 PERCENT
FUTURE CO TRANSPORTED ALOFT 0.500 PPM
FUTURE BIOGENIC EMISSIONS »ILL BE SET FOR ISO?
ANTICIPATED CHANGE IN ISOP 0.000 PERCENT
FUTURE ISOP TRANSPORTED IN THE SURFACE LAYER 0.000 PPM
FUTURE ISOP TRANSPORTED ALOFT 0.000 PPM
FUTURE BIOGENIC EMISSIONS WILL BE SET FOR APIN
ANTICIPATED CHANGE IN APIN O.OQO PERCENT
FUTURE APIN TRANSPORTED IN THE SURFACE LAYER 0.000 PPM
FUTURE APIN TRANSPORTED ALOFT 0.000 PPM
FUTURE OZONE IN THE SURFACE LAYER 0.000 PPM
FUTURE NMOC IN THE SURFACE LAYER 0.000 PPMC
FUTURE NOX IN THE SURFACE LAYER 0.000 PPM
E-6
-------
THE FOLLOWING SIMULATIONS ffiRE DONE.
8MOC
1.00000
0.32720
0.52096
0.59581
0.58844
0.29422
0.37878
0.39410
0.39799
0.39844
NO!
0.12500
0.10340
0.06512
0.07448
0". 07356
0.06620
0.06620
0.06620
0.06620
0.06620
RATIO
8.00000
3.00000
8.00001
8.00000
3.00000
4.44445
5.72179
5.95323
5.01198
6.01879
03
0.18133
0.17003
0.14352
0.15071
0.15000
0.09321
0.11589
0.11917
0.11991
0.11999
TIME
HOT MAX
1730.
1730.
1730.
NOT HAX
SOT MX
1730.
1730.
1730.
1730.
VOC CONTROL REQUIREMENT IS 32.3 PERCENT
E-7
-------
APPENDIX F
EXAMPLE OF BASE-CASE ISOPLETH OUTPUT
F-l
-------
-------
i i
* OZOHE ISOPLSTH PLOTTING PACIAGK t
* IITH OPTIONAL MECHAHISMS *
* t
* o z i p a - 4 *
* *
* MAY, 1989 *
t *
mm**m*m**mm******mm**tt
F-?
-------
EXAMPLE OF BASE CASE ISOPLETH
PHOTOLTTIC HATS CONSTANTS CALCULATED FOR
TEST CITY
LATITUDE 38.529
LONGITUDE 90.206
TIME ZONE 6.0
DATE 8 21 1988
TIME 300 TO 1800 LOCAL DAYLIGHT TIKE
DILUTION. OnHUfinO FEOH THE FOLLOWING
INVERSION HEIGHTS INITIAL 250. FINAL 1700.
TIMING START 300. STOP 1500.
MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR)
TIHE 800 900 1000 1100 1200 1300 1400 1500
HEIGHT 250.0 503.1 321.2 1119.5 1340.2 1496.2 1610.8 1700.0
TEMPERATURE (AT THE BEGINNING OF EACH HOUR)
HOUR 0123456789
10 11
TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.
304.0 302.0
RELATIVE HUMIDITY (AT THE BEGINNING OF EACH HOUR)
HOUR 0 1 2 3 4 5 6 7 8 S
10 11
RH (X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 30.0 30.0 30
35.0 40.0
F-3
-------
»ATSR CONCENTRATIONS (AT THE BEGINNING OF EACH 3005)
HOUR 012345
0
10
1
11
PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607.
15029. 15373.
PRESSURE
REACTIVITY
EMISSIONS
EMISSIONS
MISSIONS
ALOFT
ALOFT
ALOFT
K02/NOX
29.35 INCHES OF HG
STH FRACTION 0.037 OLE FRACTION 0.035 ALD2 TRACTION 0.052
FORM FRACTION 0.021 TOL FRACTION 0.089 ITL FRACTION 3.117
PAR FRACTION 0.564 SR FRACTION 0.085
ETH FRACTION 0.034 OLE FRACTION 0.020 ALD2 FRACTION 0.037
FORM FRACTION 0.070 TOL FRACTION 0.042 XTL FRACTION 0.026
PAR FRACTION 0.498 SR FRACTION 0.273
0.250
F-4
-------
TRANSPORTED CONCENTRATIONS
ALOFT OZONE 0.040 HYDROCARBON 0.030 NOX 0.002 PPH
CONTINUOOS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS)
SPECIES HOUR 1 2 3 4 5 5 7 8 9 10
11
VOC FRACTION 0.099 0.081 0.079 0.055 0.034 0.024 0.023 0.018 0.018 0.022
0.012
HOX FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047
0.024
CO FRACTION 0.038 0.056 0.041 0.034 0.034 0.034 0.034 0.038 0.041 0.045
0.060
TRANSPORTED BIOGENIC CONCENTRATIONS
SURFACE LAYER ISOP 0.000 APIN 0.000
ALOFT ISOP 0.000 APIN 0.000
THE FOLLOWING BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS
(EXPRESSED AS BOND FRACTIONS)
APIN STfl FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500
FORM FRACTION 0.000 TOL FRACTION 0.000 XIL FRACTION 0.000
PAR FRACTION 6.000 HR FRACTION 0.000
BIOGESIC EMISSIONS (IN UNITS OF PPM/HR)
SPECIES HOUR 1 2 3 4 5 6 7 8 9 10
11
ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001
0.001
APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001
0.001
F-5
-------
THE FOLLOWING SIMULATIONS HERE DONE.
HMOC
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000 .
0.00000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0.40000
0.40000
0.40000
0.40000
NOX
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0. 22400
0.25200
0.28000
0.00000
0.02800.
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
RATIO
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
- 0.00000
7.14286
3.57143
2.38095
1.78571
1.42857
1.19048
1.02041
0.89286
0.79365
0.71429
0.00000
14.28572
7.14286
4.76191
03
6.19867S-02
8.26974E-02
4.70933E-02
3.31751E-02
2.65932E-02
2.26974E-02
1.99119E-02
1.78783E-02
1.63376E-02
1.50636E-02
1.40032E-02
6.20564E-02
L05297E-01
9.43855E-02
5.57804E-02
3.95178E-02
3.08421E-02
2.52848E-02
2.17718E-02
1.91602E-02
1.71695E-02
1.56914E-02
6.00081E-02
1.18297E-01
1.30707E-01
9.95114E-02
F-6
-------
0.40000
0.40000
0.40000
0.40000
0.40000
0.40000
0.40000
0.60000
0.80000
0.60000
0.50000
0.60000
0.60000
0.60000
O.SOOOO
0.60000
0.60000
0.50000
0.30000
OJOOOO
0.80000
0.80000
0.80000
0.80000
o.aoooo
0.80000
0.80000
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
O.Q2800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
3.57143
2.85714
2.38095
2.04082
1.78571
1.58730
1.42857
0.00000
21.42857
10.71429
7.14286
5.35714
4.28572
3.57143
3.06122
2.67857
2.38095
2.14286
0.00000
28.57143
14.28572
9.52381
7.14286
5.71429
4.76191
4.08163
3.57143
6.46477E-02
4.682958-02
3.61432S-02
2.93161E-02
2.46376E-02
2.13950E-02
1J9471E-02
5.82304S-02
1.25606E-01
1.48342S-01
1.47483S-01
1.05377E-01
7.32448E-02
5.43256E-02
4.25025E-02
3.43116E-02
2.35593E-Q2
2.42927E-Q2
5.69717E-02
1.28725E-Q1
1.59763E-01
1.70739E-01
1.57060E-01
1.11763E-01
8.17086E-02
6.23803E-02
4.90160E-02
F-7
-------
0.80000
0.80000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.00000
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
L 20000
1,20000
1.20000
1.20000
1.20000
1.40000
1.40000
1.40000
1.40000
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
Q. 00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
3.17460
2.85714
0.00000
35.71428
17.85713
11.90476
8.92857
7.14286
5.95238
5.10204
4.46429
3.96825
3.57143
0.00000
42.85713
21.42856
14.28571
10.71428
3.57143
7.14286
8.12245
5.35714
4.76190
4.28571
0.00000
49.99998
24.99998
16.66666
3.95948E-02
3.27368E-02
5.60606E-02
1.29388E-01
1.S6818E-01
1.85116E-01
1.88138E-01
1.S1823E-01
1.18390E-01
8.98018E-02
7.01978E-02
5.58351E-02
4.52679E-02
5.53239E-02
1.28923E-01
1.70819S-01
1.94747E-01
2.05820E-01
2.00852E-01
1.64852E-01
1.25300E-01
9.76331E-02
7.77631E-02
6.25198E-02
5.47609E-02
1.27696E-01
1.72843E-01
2.Q1Q83E-Q1
F-8
-------
1.40000
1.40000
1.40000
1.40000
1.40000
1.40000
1.40000
1.60000
l.SOOOO
1.50000
1.30000
1.50000
l.SOOOO
1.60000
1.60000
1.60000
l.SOOOO
1.60000
i.aoooo
i.aoooo
i.aoooo
1.80000
1.80000
1.80000
1.80000
1.80000
1.80000
i.aoooo
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.23000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
12.50000
10.00000
8.33333
7.14286
6.25000
5.55555
5.00000
0.00000
57.14287
28.57143
19.04762
14.28572
11.42857
9.52381
8.16327
7.14286
6.34921
5.71423
0.00000
64.28571
32.14285
21.42857
16.07143
12.85715
10.71429
9.18367
8.03572
7.14286
2.17370E-01
2.22733E-01
2.09372E-01
1.685401-01
1.32008E-01
1.052731-01
8.511011-02
5.427Q1S-02
1.261611-01
1.73300E-01
2. 051782-01
2.25630E-01
2.36951E-01
2.36352K-01
2.13872E-01
1.726551-01
1.384441-01
1.124701-01
5.385905-02
1.24793E-01
1. 728982-01
2.07516E-01
2.31264E-01
2.46524E-01
2.536111-01
2.47534E-01
2.17375H-01
1.76680E-01
F-9
-------
1.80000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
2.00000
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
6.42857
0.00000
71.42856
35.71428
23.30952
17.85713
14.28572
11.30476
10.20408
8.92857
7.93651
7.14286
1.44204E-01
5.34188E-02
1.23546E-01
1.72080E-01
2.084542-01
2.35256E-01
2.53984E-Q1
2.S5070E-01
2.S7808E-01
2.54963E-01
2.19327S-Q1
1.81379E-01
F-lu
-------
s
0
I
p
p
H
t
I
I
0.280+
I
I
I
I
0.240+
I
I
t
I
1
0.200+
I
I
I
I
0.160+
I
I
+
I
I
0.120+
I
I
+
I
I
0.080+
I
I
+
!
I
rt (\A(\4.
U U* UT
I
I
I
I
On/in. _
.UVvT
0.000
-(.-" -- t - f -« f- . -T" " ~ -T-~- --- T -- " t -- -- T" T
11
51
+
+ I
H I
H I
H I
f++ +
++ I
+++ I
++ +
+++ I
m I
+++ +
+++ I
+++ I
+++ I
++ I
++ +
++ I
+++ I
+++ +
+++ I
++ I
++ +
+++ I
t++ I
+++ t
H+ I
++ I
++ +
+ I
++ I
t +
+ I
++ I
±-L±m±L±± i
TTTTTTTTTT T
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + 1
I
I
I
0.20 0.40 0.60 0.80 1.00 1.20 1.40 1.60 1.80 2J
HMOC (PPMC)
BIAMPLE OF B&SK CASE ISOPLKTH
THE 03 LINKS ARE 0.15000 ; T-ll
-------
UJ
_i
a.
o
CO
UJ
to
cr
o
UJ
-------
-------
APPENDIX G
£XAMPLE OF FUTURE CASE ISOPLETH OUTPUT
6-1
-------
-------
» OZOHE ISOPLZTH PLOTTING PACKAGE *
* IIH OPTI08AL MECHAHISMS *
t *
* 0 2 I P « - 4 t
I *
* MAT, 1989 *
» *
-------
EXAMPLE OF FUTURE CASK ISOPLETH
PHOTOLYTIC RATK CONSTANTS CALCULATED FOR
TEST CITY
LATITUDE 38,629
LONGITUDE 90.206
TIME ZONE 5.0
DATE S 21 1988
TIME 800 TO 1800 LOCAL DAYLIGHT TIME
DILUTION DETERMINED FROM m FOLLOWING
INVERSION HEIGHTS INITIAL 250. FINAL 1700.
TIMING START 800. STOP 1500.
HIHNG HEIGHTS (AT THE BEGINNING OF EACH HOUR)
TIMS 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 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.
304.0 302.0
RELATIVE HUMIDITY (AT THE BEGINNING OF EACH HOOR)
HOUR 0123456783
10 11
RH (X) 80.0 75.0 -50.0 45.0 40.0 35.0 30.0 30.0 30.0 30
35.0 40.0
G-3
* ' ..:.''
-------
WATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR)
H008 0123458739
10 11
PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607.
15.029. 15373.
PRESSURE 29.95 INCHES OF HG
MISSIONS
MISSIONS
MISSIONS
ALOFT
ALOFT
ALOFT
802/NOX
m FRACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052
FORM FRACTION 0.021 TOL FRACTION 0.089 HL FRACTION 0.117
PAR FRACTION 0.564 8R FRACTION 0.085
m FRACTION 0.034 OLE FRACTION 0.020 ALD2 FRACTION 0.037
FORM FRACTION 0.070 TOL FRACTION 0.042 IYL FRACTION 0.026
PAJ FRACTION 0.498 Nfi FRACTION 0.273
0.250
6-4
-------
TRANSPORTED CONCENTRATIONS
ALOFT OZONE 0.040 HYDROCARBON 0.024 NOX 0.002 PPM
CONTINUOOS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS)
SPECIES aOOR 1 2 3 4 5 S '7 - 3 9 10
11
VOC FRACTION 0.099 0.081 0.079 0.055 0.034 0.024 0.023 0.018 0.018 0.022
0.012
HOI FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047
0.024
CO FRACTION 0.019 0.028 0.021 0.017 0.017 0.017 0.017 0.019 0.021 0.023
0.030
TRANSPORTED 8IOGSNIC CONCENTRATIONS
SURFACE LAYER ISOP 0.000 APIS 0.000
ALOFT ISOP 0.000 APIN 0.000
THE FOLLOWING BIOGSNIC SPECIES ARE TREATED AS HYDROCARBONS
(EXPRESSED AS BOND FRACTIONS)
APIN STH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500
FORM FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000
PAR FRACTION 6.000 HR FRACTION 3.000
BIOGSHIC EMISSIONS (IN CHITS OF PPH/HR)
SPECIES HOUR 1 2 3 4 5 6 7 8 9 10
11
ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001
0.001
APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001
0.001
G-5
-------
THE FOLLOWING SIMULATIONS HERE DONE.
NMOC
0.00000
0.00000
0.00000
0.00000
0.00000
o.aoooo
0.00000
0.00000
3.00000
0.00000
0.00000
0.20000
0.20000
0.20000
0.20000
0.20000
0.20000
0:20000
0.20000
0.20000
0.20000
0.20000
0.40000
0.40000
0.40000
NOX
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000 ~
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
RATIO
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
0.00000
7.14286
3.57143
2.38095
1.78571
1.42857
1.19048
1.02041
0.89286
0.79365
0.71429
0.00000
14.28572
7.14286
03
6.14826E-02
7.91059E-02
4.40069E-02
3.16574E-02
2.57113E-02
2.20918E-02
1.35288E-02
1.76081S-02
1.61134E-02
1.48988E-02
U8806E-02
6.19389E-02
1.038111-01
8.36761E-02
5.26854E-02
3.76923E-02
2.96138E-02
2.45393E-02
2. 116282-02
1.87226E-02
1.68443S-02
1.54300E-02
5.98908E-02
1.17304E-01
1.28274E-01
G--
-------
0.40000
0.40000
0.40000
0.40000
0.40000
0.40000
0.40000
0.40000
0.60000
0.50000
0.60000
0.80000
3.30000
0.60000
0.60000
0.60000
0.60000
0.80000
0.60000
0.80000
0.30000
0.30000
0.80000
0.30000
0.30000
0.30000
0.80000
0.80000
0.30000
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
4.76191
3.57143
2.85714
2.38095
2.04082
1.78571
1.58730
1.42857
0.00000
21.42857
10.71429
7.14286
5.35714
4.28572
- 3.57143
3.06122
2.67857
2.38095
2.14286
0.00000
28.57143
14.28572
9.52381
7.14286
5.71429
4.76191
4.08163
3.57143
p. 17460
9.42453S-02
6.14254E-02
4.47667E-02
3.47616E-02
2.82650E-02
2.39419E-02
2.Q8009E-02
1.84733E-02
5.82385E-02
1.24823S-01
1.46950E-01
1.44034S-01
U0593E-Q1
6.99520E-02
5.23176E-02
4.06481E-02
3.28991E-02
2.76108E-02
2.35838E-02
5.69435E-02
1.28389E-01
1.58729E-01
L68927E-01
1.52706E-01
1.07549S-01
7.86303E-02
6.00352E-02
4.71128E-02
3.34468E-02
c-;
-------
0.80000
1.00000
1.00000
I.OOOOO
1.00000
1.00000
1.00000
1.00000
i.aoooo
i.aoooo
1.00000
1.00000
1.20000-
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
1.20000
1.40000
1.40000
1.40000
1.40000
1.40000
1.40000
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
2.85714
0.00000
35.71428
17.85713
11.90476
8.92857
7.14236
5.95238
5.10204
4.46429
3.96825
3.57143
0.00000
42.85713
21.42856
14.28571
10.71428
8.57143
7.14286
6.12245
5.35714
4.76190
4.28571
0.00000
49.99998
24.99998
16.66666
12.50000
10.00000
3.19004E-02
5.59918E-02
1.29246E-01
1.S6015E-01
1.33798E-01
1.85734E-01
1.5fi7S4E-01
1.14490E-01
3.64215E-02
5.76017E-02
5.41054E-02
4.41031E-02
5.52917E-02
1.28685E-01
1.70359E-01
1.93758E-01
2.04307S-01
1.98262E-01
1.59938E-01
1.21334E-01
9.46140E-02
7.52475E-02
8.08634S-02
5.47083E-02
1.27625E-01
1.72426E-01
2.00360E-01
2.16305E-01
2.20914E-01
-------
1.40000
1.40000
1.40000
1.40000
1.40000
1.60000
1.60000
1.60000
1.60000
1.50000
1.60000
1.50000
1.60000 '
1.60000
1.60000
1.60000
1.80000
1.30000
1.30000
1.80000
1.30000
1.80000
1.80000
1.80000
1.80000
1.80000
1.80000
2.00000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
0.02800
0.05600
0.08400
0.11200
0.14000
0.16800
0.19600
0.22400
0.25200
0.28000
0.00000
8.33333
7.14286
6.25000
5.55555
5.00000
0.00000
57.14287
28.57143
19.04762
14.28572
11.42857
3.52381
3.16327
7.14286
6.34921
5'. 71429
0.00000
54.28571
32.14285
21.42857
16.07143
12.85715
10.71429
9.18367
8.03572
7.14286
6.42857
0.00000
2.059Q8E-01
1.63976K-01
1.28258E-01
1.02268E-01
8.26709E-02
5.42342E-02
1.26089E-01
1.730618-01
2.04639S-01
2.24847E-01
2. 354862-01
2.34488S-01
2.10096E-01
1.68030E-01
1.34772E-01
1.09242E-01
5.38059E-02
1.24695E-01
1.72718E-01
2.07099E-01
2.30721E-01
2.45648E-01
2.51889E-01
2.44592E-01
2.12557E-01
1.72810E-01
1.41452E-01
5.34195E-02
G-9
-------
2.00000 0.02800 71.42856 1.23649E-01
2.30000 0.05600 35.71428 1.71864E-01
2.00000 0.08400 23.80952 2.081Q5E-01
2.00000 0.11200 17.85713 2.34744E-01
2.00000 0.14000 14.28572 2.53122E-01
2.QQOOQ 0.16800 11.30476 2.54125E-01
2.00000 0.19600 10.20408 2.56015E-01
2.00000 0.22400 8.92857 2.51539E-01
2.DOOOO 0.25200 ' 7.93651 2.15050E-01
2.00000 -0.28000 7.14286 1.77986E-01
G-10
-------
I
0
X
p
p
M
t r- - -- r - - T-- T- .----T----_----T----~- T--__ _T. . T.
I
I
0.280+
I +
I H
I . «
i +++
0.240+ - +++
I +++
I H+
+ H
I ++
1 I +++
0.200+ ++
I +++
I -H-
+ +++
I ' +++
I +++
0.160+ +++
I H+
I +++
+ +++
I ++4
I ++
0.120+ ++
I +++
I ++
I H
I H+
0.080+ +++
I +++
I ++
I +++
I t+
0.040+ +
I ++
I ++
+ H++++++
I ++++++++++++++++++++++++++++++++++++++++++++++-H-+++++++++++++++1-
I
0.000+ + + + + + + + + h
0.000 0.20 0.40 0.60 0.80 1.00 1.20 1.40 1.60 1.
T
11
21
+
I
1
I
I
+
I
I
+
I
I
+
I
I
t
I
I
+
I
I
+
!
I
4-
I
I
I
I
t
I
I
i
I
t
I
I
++++++++++
I
I
+
80 2.!
NHOC (PPMC)
EXAMPLE OF FUTURE CASE 1SOPLETH
THE 03 LINES ARE 0.12000 G-ll
-------
Zl-0 90*0 frO'O
a_
o
co
LU
to
cc
o
Cd
=}
cc
x
UJ
6-12
-------
-------
TECHNICAL REPORT DATA
(Please read Instructions on the reverse before completing)
1, REPORT NO. 2.
4. TITLE AND SUBTITLE
User's Manual for OZIPM-4 (Ozone Isopleth
with Optional Mechanisms/version 4): Volu
7. AUTHOR(S)
9. PERFORMING ORGANIZATION NAME AND ADDRESS
U. S. Environmental Protection Agency
Office of Air Quality Planning and Standa
Research Triangle Park, N. C. 27711
12. SPONSORING AGENCY NAME AND ADDRESS
3. RECII
S. REPO
Plotting
me 1 6.PERF
8. PERF
EPA-
10. PRO
rds 11'CON
13. TYP
Fina
14. SPO
15. SUPPLEMENTARY NOTES
EPA Contact: Keith Baugues
MENT'S ACCESSION NO.
RT DATE
ORMING ORGANIZATION CODE
ORMING ORGANIZATION REPORT NO.
450/4-89-009a
GRAM ELEMENT NO.
TRACT/GRANT NO.
E OF REPORT AND PERIOD COVERED
1
NSORING AGENCY CODE
16. ABSTRACT
This document describes each of the options in the OZIPM4 program and how to
develop the input file needed to run the program.
17. KEY WORDS AND DOCUMENT ANALYSIS
a. DESCRIPTORS
Ozone
Photochemical modeling
VOC control strategies
18. DISTRIBUTION STATEMENT
Unlimited
b.lOENTIFIERS/OPEN ENDf
19. SECURITY CLASS (This
I Inr 1 T~ < i fi prf
2y.%b'tfRrVV dfifts (Thu
Unclassified
D TERMS C. COSATI Field/Group
Report) 21. NO. OF PAGES
202
vagel 22. PRICE
EPA Form 2220-1 (R«v. 4-77) PREVIOUS EDITION is OBSOLETE
------- |