PB87-180600
Surrogate Species Chemical Reaction
Mechanism for Urban-Scale Air Quality
Simulation Models. Volume 2
Guidelines for Using the Mechanism
Environmental Research and Technology,  Inc.
Newbury Park, CA
Prepared for

Environmental Protection Agency
Research Triangle Park, NC
Apr 87
         Mtrmjtion Service

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                                         PDb7- 180oOO
                                      EPA/600/3-87/014b
                                      April 1987
A SURROGATE SPECIES CHEMICAL REACTION MECHANISM

 FOR URBAN-SCALE AIR QUALITY SIMULATION MODELS


VOLUME II - GUIDELINES FOR USING THE MECHANISM
                      by

             Frederick W. Lurmann
             William P. L. Carter
                Lori A. Coyner

   ERT, A Resource Engineering Company,  Inc.
          975 Business Center Circle
            Newbury Park, CA 91320

                      and

    Statewide Air Pollution Research Center
           University of California
              Riverside, CA 92521
          EPA Contract No. 68-02-4104



                Project Officer

                Marcia C. Dodge

  Atmospheric Chemistry and Physics Division
   Atmospheric Sciences Research Laboratory
       Research Triangle Park, NC  27711
   ATMOSPHERIC SCIENCES RESEARCH LABORATORY
      OFFICE OF RESEARCH AND DEVELOPMENT
     U.S. ENVIRONMENTAL PROTECTION AGENCY
       RESEARCH TRIANGLE PARK, NC  27711

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                           NOTICE
The  information  in  this document  has been  funded by  the
United States Environmental Protection Agency under Contract
Number 68-02-4104 to  ERT,  Inc.   It has been  subject  to  the
Agency's  peer  and  administrative  review,  and  it  has  been
approved  for publication  as  an EPA document.   Mention  of
trade  names  or  commercial products  does  not  constitute
endorsement or recommendation  for use.
                            -11-

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                                ABSTRACT

     A  surrogate  species  chemical  reaction  mechanism  for  the  photo-
oxidation  of nonmethane  organic  compounds  (NMOC)  and nitrogen  oxides
(NO ) has been developed for use in urban-scale photochemical  air quality
   X
simulation  (AQS)  models.   The  chemical  mechanism  has been  evaluated
against  data from 491  environmental  chamber  experiments  conducted  in
indoor  and  outdoor facilities.   The results of  the  mechanism evaluation
indicate good model  performance  for a large number of single  organic-NO
                                                                        X
and multi-organic NO  experiments.
                    A
     Two versions  of  the  chemical  mechanism have been adapted for use in
photochemical AQS models.   One version  of  the mechanism  incorporates
detailed representation of  the  reactions  of NMOC and is suitable for use
in single-cell AQS models  such  as  the OZIPM/EKMA model.  Another version
of  the  mechanism  incorporates   a  more condensed  representation  of  the
reactions of  NMOC and  is  suitable for use in multi-cell Lagrangian and
Eulerian AQS models.   Under typical urban conditions, the two  versions of
the mechanism give very similar predictions for the concentrations of the
key species involved in photochemical smog.
     The approach  used to  model the  complex  mixture of NMOC  with this
mechanism   is  to  use  the  chemical  reactions  of  12 common  organic
precursors  as  surrogates for actual reactions  of hundreds of different
compounds.    A system  of assigning  individual  organic compounds  to  the
most appropriate  surrogate  species have been developed.  Also, speciated
ambient  NMOC data  from  surface  stations  in  25 urban  areas  and from
aircraft samples  collected  upwind  of four urban areas have  been analyzed
to develop  default NMOC speciation profiles for use with this mechanism.
     Sensitivity   analysis  using  surrogate  species  mechanism  in  the
OZIPM/EKMA  model  is reported.   This  analysis  investigates  the relation-
ships  between model  input parameters  and the  NMOC  control  requirement
predictions.  The input  parameters  included  in  the  analysis  are NMOC
composition,  NMOC/NO  ratio, NMOC  and ozone  concentrations  aloft, dilu-
                     X
tion  rates,  post-8 a.m.  emission  rates,  future  NO  emission   rates,
                                                       X
present-day ozone concentrations,   photolysis  rates,  and initial concen-
trations of peroxyacetylnitrate  and nitrous acid.
                                   -111-

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                            TABLE OF CONTENTS
1.   INTRODUCTION                                               1-1
2.   IMPLEMENTATION OF THE MECHANISM                            2-1
     2.1  Photolytic Reactions                                  2-1
     2.2  Special Product Coefficients and Rate Constants       2-17
     2.3  Steady-State Approximations                           2-24
     2.4  Sample Problems                                       2-30
3.   SPECIATION OF NMOC                                         3-1
     3.1  Assignment of Individual Species to Classes           3-1
4.   REFERENCES                                                 4-1
APPENDIX A - PHOTOLYTIC REACTION RATE DATA
                                   -V-

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                             LIST OF TABLES



Table  	Title	     Page

 2-1   SAPRC/ERT OZIPM Chemical Mechanism Species List            2-2

 2-2   SAPRC/ERT OZIPM Chemical Mechanism                         2-4

 2-3   SAPRC/ERT Condensed Chemical Mechanism Species List        2-8

 2-4   SAPRC/ERT Condensed Chemical Mechanism                     2-9

 2-5   Representation of NMOC in the OZIPM Mechanism              2-12

 2-6   Representation of NMOC in the Condensed Mechanism          2-15

 2-7   Estimated Clear Sky Photolytic Reaction Rates              2-16
       (Per Second) at the Earth's Surface

 2-8 ^ Ratios of Other Clear Sky Photolytic Reaction Rates        2-16
       to the NO- Photolytic Rate at the Earth's Surface

 2-9   Example of Special Subroutine for the OZIPM Mechanism      2-18

 2-10  Example of Special Subroutine for the Condensed            2-21
       Mechanism

 2-11  Characteristic Reaction Time in Urban Environments         2-25

 2-12  Characteristic Time in Low NO  Environments                2-26
                                    X

 2-13  Diagnostic Equations for the Steady-State Species          2-28
       in the OZIPM Mechanism

 2-14  Diagnostic Equations for the Steady-State Species          2-29
       in the Condensed Mechanism

 2-15  Input Parameters for Test Problem #1                       2-32

 2-16  Test Problem ttl - Constant Solar Radiation -               2-34
       131 Reaction Mechanism

 2-17  Input Parameters for Test Problem #2                       2-38

 2-18  Test Problem #2 - Constant Solar Radiation -               2-4C
       94 Reaction Mechanism

 2-19  Example #3                                                 2-43

 2-20  Example #4                                                 2-69

 3-1   NMOC Classes for the OZIPM Mechanism                       3-2
                                   -vi-

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                       LIST OF TABLES (continued)



Table  	Title	    Page

 3-2   NMOC Classes for the Condensed Mechanism                   3-2

 3-3   Organic Species Classification for the OZIPM               3-4
       Chemical Mechanism

 3-4   Recommended Default NMOC Composition Profiles              3-11

 3-5   Range of NMOC Composition Fractions                        3-11
                                  -vii-

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                            1.   INTRODUCTION

     This is the  fourth volume in a series on a new atmospheric chemical
mechanism for  use in photochemical air quality  simulation  (AQS)  models.
The chemical mechanism  is  designed to predict the formation of ozone and
other oxidants  from  emissions  of nonmethane organic compounds (NMOC) and
nitrogen oxides  (NO  )  in urban areas.  It  is  designed  for  use in models
                   X
such  as  the OZIPM model (Hogo  and Whitten 1986)  and  the  Urban Airshed
Model  (Reynolds  et al.   1973).   These models  are  used  to  develop ozone
control strategies for  urban areas where ozone concentrations exceed the
National Ambient Air Quality Standard.
     The  new  mechanism was  developed  by  updating and  extending the
Atkinson et al.  (1982)  and Lurmann et al.  (1984,  1986)  mechanisms based
on the recommendations of Atkinson and Lloyd (1984) and NASA (1985).  The
mechanism  employs  the  surrogate  species  approach  to  represent  the
reactions of NMOC in ambient air.  The mechanism  was extensively tested
and  refined using over 490 environmental  chamber experiments  from the
University  of  North  Carolina   (UNC)  and  the  University of California,
Riverside  (UCR)   facilities.   Two  versions  of  the mechanism  have been
adapted for use  in atmospheric simulation models.  One  version, referred
to as the OZIPM mechanism, is designed for use in single cell AQS models,
that  can accommodate fairly large and detailed chemical mechanisms.  The
second version,  referred to as the condensed  mechanism,  is designed for
use in multi-cell AQS models that include more sophisticated treatment of
transport processes  and  require smaller chemical mechanisms.
     The technical  basis for  the new mechanism is fully  documented in
companion reports.   The mechanism  development,  evaluation  protocol, and
preliminary  evaluation   results  are  described in  Volumes I  and  II  of  a
report entitled  "Development and Testing of a Surrogate Species Chemical
Reaction Mechanism"  (Carter  et al.  1986).  The final mechanism evaluation
results  and the  adaptation  of  the  mechanism  to  atmospheric  models are
described in Volume  I of this  report.
      The purpose of  this  report is  to provide  guidelines  for using the
new chemical mechanism  in air  quality models.  Included in this report are

      •    instructions   for  implementing  the  mechanism  in  AQS  models.
                                    1-1

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     •    sample problems  that  allow users  to confirm  that  they  have
          properly implemented the chemical mechanism,  and

     •    instructions for speciating  the  NMOC into the organic compound
          classes used by the model.

The  guidelines  for  implementation and NMOC  speciation are  provided  in
Sections 2 and 3 of the report, respectively.   Computer-readable listings
(files) of the mechanism are available from LRT, Inc. for a nominal cost.
These  files  include  sample problem  input data  for the  OZIPM computer
program.
                                    1-2

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                   2.  IMPLEMENTATION OF THE MECHANISM

     The chemical  mechanisms  developed  in this research program  can  be
implemented in almost  all  photochemical AQS models.   The AQS models have
different  input  data  formats,   numerical integration  procedures,  and
capabilities  for  treating  photolytic  reaction  rates.   Some models  are
able  to  accommodate  special  rate  constant  and  product  coefficient
expressions,  whereas  other models  only  accept  rate  data in  standard
format with constant product coefficients.  Furthermore, most single cell
models  have the capability to read  all of  the mechanism  data from  an
input  file, whereas,  most sophisticated multi-cell models  require  the
chemistry   to  be  implemented  in  "hard-wired"  chemistry  subroutines.
Because  of  these difference,  it  is  beyond  the scope  of this  report  to
describe  all  the  details  of  implementing  the mechanism   in  different
models.  However,  the  general  features that need to be considered in all
implementations  are  described  and  sample  input  files for  EPA's  OZIPM
model (Version 3) are provided.
     The  two  versions  of  the  new  chemical mechanism   are  shown  in
Tables 2-1  tnrough 2-4.   Tables  2-1  and  2-3  list the  chemical  species
that  are  included in  the  OZIPM  and  condensed mechanisms,  respectively.
Tables 2-2  and  2-4 show the reactions,  the nonphotolytic  rate  constants
at 298°K, and activation energies for the OZIPM and condensed mechanisms,
respectively.   These  rate  constants  are  appropriate  for  the   lower
troposphere  where  the  atmospheric pressure  is in  the  700 to  1000 mb
range.  The first order rate constants are given in minute   and second
units.  The  second order  rate  constants are given  in ppm   min   and cm
molecules    sec    units.    The  third order rate constants  are given  in
   — ?    —1        6           — 2     —1
ppm   min    and cm   molecules   sec    units.   The  organic  classes  and
surrogate species  used in  the  mechanism are shown  in Tables 2-5 and 2-6.

2.1  Photolytic Reactions

     The  rates  for  the photolytic  re?i.ctions depend on  solar  radiation
intensity  and its spectral distribution.  Atmospheric  radiation  levels
depend  on  the  solar   zenith  angle,  cloud  cover,  pollutant  loadings,
surface  albedo,  and  elevation   above  the Earth's  surface.  The  solar
                                   2-1

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                           TABLE 2-1

        SAPRC/ERT OZIPM CHEMICAL MECHANISM SPECIES LIST
SPECIES

 1. NITRIC OXIDE
 2. NITROGEN DIOXIDE
 3. OZONE
 4. NITROUS ACID
 5. NITRIC ACID
 6. PERNITRIC ACID
 7. NITROGEN PENTOXIDE
 8. NITROGEN TRIOXIDE
 9. HYDROPEROXY RADICAL
10. HYDROGEN PEROXIDE
11. CARBON MONOXIDE
12. FORMALDEHYDE
13. ACETALDEHYDE
14. PROPIONALDEHYDE
15. PEROXYACETYLNITRATE
16. PEROXYPROPIONYL NITRATE
17. TOTAL R02 RADICALS
18. TOTAL RC03 RADICALS
19. ORGANIC PEROXIDE
20. ACETONE
21. METHYL ETHYL KETONE
22. GLYOXAL
23. GLYOXAL PAN
24. METHYL GLYOXAL
25. C4-C5 ALKANES
26. >C5 ALKANES
27. ALKYL NITRATE
28. ETHENE
29. PROPENE
30. TRANS-2-BUTENE
31. TOLUENE
32. M-XYLENE
33. 1,3,5 TRI-M-BENZENE
34. DICARBONYLS
35. 0-CRESOL
36. PHENOLS
37. NITROPHENOL

    STEADY-STATE SPECIES

38. OXYGEN - SINGLET D
39. OXYGEN - ATOMIC
40. HYDROXYL RADICAL
ABREVIATION

    NO
    N02
    03
    HONO
    HN03
    HN04
    N205
    N03
    HO 2
    H202
    CO
    HCHO
    ALD2
    RCHO
    PAN
    PPN
    R02
    RC03
    ROOH
    ACET
    MEK
    GLYX
    GPAN
    MGLY
    ALK4
    ALK7
    ALKN
    ETHE
    PRPE
    TBUT
    TOLU
    XYLE
    TMBZ
    DIAL
    CRES
    PHEN
    NPHE
    0*SD
    0
    OH
                              2-2

-------
                     TABLE 2-1 (Continued)
SPECIES                                 ABREVIATION

41. ACETALDEHYDE RC03                       MC03
42. PROPIONALDEHYDE RC03                    PC03
43. GLYOXAL RC03                            GC03
44. GENERAL R02 #1                          R02R
45. GENERAL R02 #2                          R202
46. ALKYL NITRATE R02                       R02N
47. fHENOL R02                              R02P
48. BENZALDEHYDE N-R02                      BZN2
49. PHENOXY RADICAL                         BZO

    CONSTANT SPECIES

50. WATER VAPOR                             H20
                              2-3

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                                   TABLE 2-2
                      SAPRC/ERT OZIPM CHEMICAL MECHANISM
REACTION
1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
11.
12.
13.
14.
15.
16.
17.
18.
19.
20.
21.
22.
23.
24.
25.
26.
27.
28.
29.
30.
31.
32.
33.
34.
35.
36.
37.
38.
N02 +
0
0 +
0 +
NO +
N02 +
NO +
NO +
N02 +
N205
N205 +
N02 +
N03 +
N03 +
03 +
03 +
0*SD +
0*SD
NO +
HONO +
N02 +
N02 +
HN03 +
CO +
03 +
NO +
N02 +
HN04
HN04 +
03 +
H02 +
H02 +
N03 +
N03 +
H202 +
H202 +
R02 +
RC03 +
HV

N02
N02
03
03
N03
NO
N03

H20
N03
HV
HV
HV
HV
H20

OH
HV
H20
OH
OH
OH
OH
H02
H02

OH
H02
H02
H02 +
H02
H02 +
HV
OH
NO
NO
— -> NO + 0
— > 03
---> NO
---> N03
---> N02
-— > N03
— > 2.N02
- — > 2.N02
— > N205
---> N02 + N03
— > 2.HN03
---> NO '+ N02
— -> NO
-— > N02 + 0
---> 0
— > 0*SD
— > 2. OH
— > 0
— > HONO
— > NO + OH
— -> HONO - N02 + HN03
— > HN03
— > N03
— -> H02
• — > H02
---> N02 + OH
— > HN04
---> N02 + H02
— > N02
— > OH
---> H202
H20 — > H202
— > HN03
H20 — -> HN03
— -> 2. OH
— > H02
— > NO
— > NO
MOLECULE -
CC-SEC PPM-MIN
(298 K) (298 K)
RADIATION DEPENDENT
8.12E+05 4.87E+07
9.30E-12 1.37E+04
2.23E-12 3.29E+03
1.81E-14 2.68E+01
3.23E-17 4.77E-02
1.86E-11 2.75E+04
1.02E-19 1.50E-04
1.15E-12 1.71E+03
3.47E-02 2.08E+00
l.OOE-21 1.48E-06
4.04E-16 5.98E-01
RADIATION DEPENDENT
RADIATION DEPENDENT
RADIATION DEPENDENT
RADIATION DEPENDENT
2.20E-10 3.25F.+05
7.20E+08 4.32E-HO
6.60E-12 9.75E+03
RADIATION DEPENDENT
4.00E-24 5.91E-09
1.13E-11 1.68E+04
1.28E-13 1.89E+02
2.18E-13 3.22E+02
6.78E-14 l.OOE+02
8.28E-12 1.22E+04
1.37E-12 2.02E+03
8.22E-02 4.93E+OQ
4.00E-12 5.91E+03
2.01E-15 2.96E+00
3.02E-12 4.46E+03
6.97E-30 2.54E-01
3.02E-12 4.46E+03
6.97E-30 2.54E-0]
RADIATION DEPENDENT
1.66E-12 2.45E+03
7.68E-12 1.14E+04
7.68E-12 1.14E+04


EXPRESSION

1.10E+04*EXP( 1282/T)

1.11E-13*EXP( 894/T)
1.80E-12*EXP( -1370/T)
1.20E-13*EXP( -2450/T)
8.00E-12*EXP( 252/T)
1.72E-20*EXP( 529/T)
4.62E-13*EXP( 273/T)
1 . 33E+15*EXP(- 1 1379/T)

2.50E-14*EXP( -1229/T)






4.03E-13*EXP( 833/T)


9.57E-13*EXP( 737/T)
9.40E-15*EXP( 778/T)

1.6Ge:-12*EXP( -942/T)
3.70E-12*EXP( 240/T)
1.02E-13*EXP( 773/T)
4.35E+13*EXP(-10103/T)

1.40E-14*EXP( -579/T)
2.27E-13*EXP( 771/T)
3.26E-34*EXP( 2971/T)
2.27E-13*EXP( 771/T)
3.26E-34*EXP( 2971/T)

3.10E-12*EXP( -187/T)
4.20E-12*EXP( 180/T)
4.20E-12*EXP( 180/T)

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TABLE 2-2 (Continued)
39.
40.
41.
42.
43.
44.
45.
46.
47.
48.
49.
50.
51.
52.
53.
54.
55.
56.
57.
58.
59.
60.
61.
62.
63.
64.
65.
66.
67.
68.
69.
70.
71.
72.
73.
74.
RC03
R02
RC03
ROOH
R02
R02
RC03
HCHO
HCHO
HCHO
HCHO
HCHO
ALD2
ALD2
ALD2
MC03
MC03
MC03
MC03
MC03
PAN
RCHO
RCHO
RCHO
PC03
PC03
PC03
PC03
PC03
PPN
ACET
ACET
MEK
MEK
GLYX
GLYX
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
-h
+
+
+
+

+
+
+
+
+
-h
+
-f

-f
+
-f
+
+
+
N02
H02
H02
HV
R02
RC03
RC03
HV
HV
OH
N03
H02
OH
HV
N03
NO
N02
H02
R02
RC03

OH
HV
N03
NO
N02
H02
R02
RC03

HV
OH
HV
OH
HV
OH
REACTION
:::>
— >
— >
	 >
	 >
	 >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >
— >

— >
— >
N02
H02
H02
H02 +



2.H02 +
CO
H02 +
HN03 +
R02R +
MC03 +
CO +
HN03 +
N02 +
PAN
ROOH +
.5H02 +
H02 +
MC03 +
RC03 +
ALD2 +
HN03 +
N02 +
PPN
ROOH +
.5H02 +
H02 +
PC03 +
MC03 +
MGLY +
MC03 +
1.5R202 +
+ .5PC03 +
.13HCHO +1
.63H02 -H


OH



CO

CO
H02 +
R02
RC03
HCHO +
MC03 +
HCHO +

HCHO
HCHO +
HCHO +
N02 +
PC03
H02 +
PC03 +
ALD2 +

ALD2
ALD2 +
ALD2 +
N02 +
HCHO +
R02R +
ALD2 +
1 . 5R02 +
RC03
.87CO
.26CO +









CO


H02 + R02R •«• R02
RC03
R02R + R02


R02
RC03
RC03

CO + R02R + R02
RC03
R02R + R02


R02
RC03
RC03
RC03 + R02R + R02
R02
RC03 + R02R + R02
.5MC03 -»• .5ALD2 + .5HCHO


.37GC03 + .37RC03
MOLECULE-
CC-SEC PPM-MIN
(298 K) (298 K)
5.12E-12 7.57E+03
3.00E-12 4.43E+03
3.00E-12 4.43E+03
RADIATION DEPENDENT
l.OOE-15 1.48E+00
3.00E-12 4.43E+03
2.50E-12 3.69E+03
RADIATION DEPENDENT
RADIATION DEPENDENT
9.00E-12 1.33E+04
5.97E-16 8.82E-01
l.OOE-14 1.48E+01
1.60E-11 2.36E+04
RADIATION DEPENDENT
2.50E-15 3.69E+00
7.68E-12 1.14E+04
5.12E-12 7.57E+03
3.00E-12 4.43E+03
3.00E-12 4.43E+03
2.50E-12 3.69E+03
3.68E-04 2.21E-02
1.98E-11 2.93E+04
RADIATION DEPENDENT
2.46E-15 3.63E+00
7.68E-12 1.14E+04
5.12E-12 7.57E+03
3.00E-12 4.43E+03
3.00E-12 4.43E+03
2.50E-12 3.69E+03
3.68E-04 2.21E-02
RADIATION DEPENDENT
2.29E-13 3.39E-t-02
RADIATION DEPENDENT
9.85E-13 1.46E+03

RADIATION DEPENDENT
1.15E-11 1.70E+04
                                                           EXPRESSION
                                                  2.80E-12*EXP(   180/T)
                                                  6.00E-13*EXP( -2060/T)

                                                  6.90E-12*EXP(   250/T)

                                                  3.00E-13*EXP( -1427/T)
                                                  4.20E-12*EXP(   180/T)
                                                  2.80E-12*EXP(   180/T)
                                                  2.00E-H6*EXP(-13542/T)
                                                  8.50E-12*EXP(   252/T)

                                                  3.00E-13*EXP( -1432/T)
                                                  4.20E-12*EXP(   180/T)
                                                  2.80E-12*EXP(   180/T)
                                                  2.00E-H6*EXP(-13542/T)

                                                  1.00E-11*EXP( -1125/T)

                                                  1.20E-11*EXP(  -745/T)

-------
       TABLE 2-2 (Continued)
SAPRC/ERT OZIPM CHEMICAL MECHANISM
75.
76.
77.
78.
79.
80.
81.
82.
83.
84.
85.
86.
87.
88.
89.
90.
91.
92.
93.
94.
95.
96.
97.
98.
99.
100.
101.
102.
103.
104.
105.
GLYX
GC03
GC03
GPAN
GC03
GC03
GC03
MGLY
MGLY
MGLY
ALK4
ALK7
ALKN
R02N
R02N
R02N
R02N
R202
R202
R202
R202
R02R
R02R
R02R
R02R
ETHE
ETHE
ETHE
ETHE
PRPE
PRPE
+
+
+

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
•f
+
+
+
+
+
+
+
N03
N02
NO

H02
R02
RC03
HV
OH
N03
OH
OH
OH
NO
H02
R02
RC03
NO
H02
R02
RC03
NO
H02
R02
RC03
OH
03
0
N03
OH
03






REACTION

!



	
	
	
	


> HN03
> GPAN
> N02
•> NO?
f n\j£f
> ROOH
> .5H02
> H02
> MC03
> MfOI
S \\\j\Jj
s mam
— ->B01*HCHO



	
	
.....

*. K .
	
	

	
	
	






...

+B06*R02N
>B10*HCHO
+B15*R02N
> N02
+1 .39R202
> ALKN
> ROOH
> R02
> RC03
> N02
> ROOH
> R02
> RC03
> N02
> ROOH
> .5H02
> .5H02
> R02R
> HCHO
> HCHO
> N02
> R02R
> .65HCHO
+.135R02R
+ .63H02

+ H02
+ GC03

+ CO
+ CO
+ CO
+ H02
+ CO
+ MC03
+B02*ALD2
+B07*R02R
+B11*ALD2
+B16*R02R
+ .15MEK
•H.39R02

+ MEK
+ .5H02
+ .5H02




+ H02

+ R02
+ RC03
+ R02
+ .12H02
+ H02
+ 2. HCHO
+ HCHO
+ .5ALD2
+.135R02
+ 1

-f
+


+
+
+
+
+
.26CO

CO
RC03


R02
RC03
CO
RC03
CO
+B03*RCHO
+B08*R202
+B12*RCHO
+B17*R202
-H.05RCHO



+
+








-n
+
-»•
+
+
+ .




MEK
MEK








.56HCHO
.42CO
CO
R202
ALD2
285CO

+ .37GC03 + .37RC03







+ RC03

+ RC03
+B04*ACET +B05*MEK
+B09-R02
+B13*ACET +B14*MEK
-t-B18-R02
+ .48ALD2 + .16HCHO













+ .22ALD2

+ R02R + R02
+ R02
+ R02
+ .060H +.165H02

MOLECULE-
CC-SEC
(298 K)
6.01E-16
5.12E-12
7.68E-12
3.68E-04
3.68E-04
3.00E-12
3.00E-12
2.50E-12
RADIATION
1.70E-11
2.50E-15
3.22E-12
SEE TEXT
6.16E-12
SEE TEXT
2.03E-12

7.68E-12
3.00E-12
l.OOE-15
3.00E-12
7.68E-12
3.00E-12
l.OOE-15
3.00E-12
7.68E-12
3.00E-12
l.OOE-15
3.00E-12
8.54E-12
1.74E-18
7.29E-13
1.10E-16
2.63E-11
1.13E-17

PPM-MIN
(298 K)
8.
7.
1.
2.
2.
4.
4.
3.
88E-01
57E+03
14E+04
21E-02
21E-02
43E+03
43E+03
69E+03
6,
2,
4,
2
2



EXPRESSION
.OOE-13*EXP(
.80E-12*EXP(
,20E-12*EXP(
-2058/T)
180/T)
180/T)
.OOE-H6*EXP(-13542/T)
.OOE-H6*EXP(-13542/T)






DEPENDENT
2. 	
3.
4.
9.
3.

1.
4.
1.
4.
1.
4.
1.
4.
1.
4.
1.
4.
1,
2,
51E+04
69E+00
76E+03
11E+03
OOE+03

14E+04
43E+03
48E+00
43E+03
14E+04
43E+03
48E+00
43E+03
14E+04
43E+03
48E+00
43E+03
, 26E+04
.57E-03
1.08E+03
1.62E-01
3.89E+04
1.67E-02



3
1
1
2

4



4



4



2
1
1
2
4
1


.OOE-13*EXP(
.05E-11*EXP(
.62E-11*EXP(
.19E-11*EXP(

.20E-12*EXP(



.20E-12*EXP(



.20E-12*EXP(



.15E-12*EXP(
.20E-14*EXP(
.04E-11*EXP(
.OOE-12*EXP(
.85E-12*EXP(
-32E-14*EXP(


-1427/T)
-353/T)
-288/T)
-709/T)

180/T)



180/T)



180/T)



411/T)
-2634/T)
-792/T)
-2923/T)
504/T)
-2105/T)


-------
                                                     TABLE 2-2 (Continued)
106.   PRPE
107.
108.
109.
110.
111.
112.
113.
114.
115.
116.
117.
118.
119.
120.
121.
122.
123.
124.
125.
126.
127.
128.
129.
130.
131.
PRPE
TBUT
TBUT
TBUT
TBUT
TOLU
XYLE
TMBZ
DIAL
DIAL
CRES
CRES
R02P
R02P
R02P
R02P
BZO
BZO
BZO
PHEN
PHEN
NPHE
BZN2
BZN2
BZN2
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
•f
+
+
+

N03
OH
03
0
N03
OH
OH
OH
OH
HV
OH
N03
NO
H02
R02
RC03
N02
H02

OH
N03
N03
N02
H02





REACTION
	 >
i
	 >
	 >
	 >
^
	 >
	 j
— — — >
^
_ _ — >
H
— ;
H
_ v — **
_ _ _ >
	 ;
	 ;
	 ;
•» V ^>
	 -.
«•. — **
	 }
	 }
	 ^
	 }
• _ _ N
«. v — >
_ — — >
	 \
— :
.6ACET
• .4CO
N02
R02R
ALD2
• .27R02
MEK
N02
• .16CRES
M44MGLY
• .17CRES
r.316MGLY
• .17CRES
>• .86MGLY
PC03
H02
• . 2MGLY
HN03
NPHE
ROOH
> .5H02
• .5H02
NPHE
PHEN
PHEN
• .2GLYX
HN03
HN03
»
NPHE
NPHE
+ .4HCHO +
+ . 6R02
* HCHO +
+ 2.ALD2 +
+ .15CO +
+ .30HCHO
+ . 4H02
+ 2.ALD2 +
+ .16H02 +
+.114GLYX
+ .17H02 +
+.095GLYX
+ .17H02 +

+ RC03
+ CO +
+ .15R02P +
+ BZO


+ R02
+ RC03



+ .15R02P +
+ BZO
+ BZN2



.2ALD2 + .2H02 <- .6R02R

ALD2 + R202 + R02
R02
.27R02R + .120H + .21H02


R202 + R02
.84R02R + .4DIAL + .84R02

.83R02R + .83R02 + .65DIAL

.83R02R + .83R02 + .49DIAL


MC03 + RC03
.85R02R + R02








.85R02R + R02





MOLECULE-
CC-SEC
(298 K)
3.98E-12

7.57E-15
6.37E-11
2.00E-16

2.34E-11
3.79E-13
6.19E-12

2.45E-11

6.20E-11

3. OOE-11
RADIATION
4. OOE-11
2.20E-11
7.68E-12
3. OOE-12
l.OOE-15
3. OOE-12
1.50E-11
3. OOE-12
1. OOE-03
2.80E-11
3.80E-12
3.80E-12
1.50E-11
3. OOE-12
1. OOE-03
PPM-MIN
(298 K)
5.88E+03

1.12E+01
9.42E+04
2.96E-01

3.45E+04
5.61E+02
9.14E-»-03

3 . 62E+04

9.16E+04

4.43E+04
DEPENDENT
5.91E+04
3.25E+04
1.14E+04
4.43E^03
1.48E+00
4.43E+03
2.22E+04
4.43E+03
6. OOE-02
4.14E+04
5.62E+03
5.62E+03
2.22E+04
4.43E+03
6. OOE-02
         EXPRESSION

1.18E-11*EXP(  -324/T)

5.00E-12*EXP( -1935/T)
1.01E-11*EXP(   549/T)
9.08E-15*EXP( -1137/T)

2.26E-11*EXP(    10/T)
1.00E-11*EXP(  -975/T)
2.10E-12*EXP(   322/T)

1.66E-11*EXP(   116/T)
                                                                                                       4.20E-12*EXP(   180/T)

-------
                           TABLE 2-3

      SAPRC/ERT CONDENSED CHEMICAL MECHANISM SPECIES LIST
    SPECIES

 1. NITRIC OXIDE
 2. NITROGEN DIOXIDE
 3. OZONE
 4. NITROUS ACID
 5. NITRIC ACID
 6. PERNITRIC ACID
 7. NITROGEN PENTOXIDE
 8. NITROGEN TRIOXIDE
 9. HYDROPEROXY RADICAL
10. CARBON MONOXIDE
11. FORMALDEHYDE
12. ACETALDEHYDE
13. METHYL ETHYL KETONE
14. METHYL GLYOXAL
15. PEROXYACETYLNITRATE
16. TOTAL R02 RADICALS
17. CH3C03 RADICAL
18. ALKYL NITRATE
19. 
-------
                                   TABLE 2-4




                    SAPRC/ERT CONDENSED CHEMICAL MECHANISM
REACTION
1.
2.
3.
4.
5.
6.
7.
8.
9.
10.
11.
12.
13.
14.
15.
16.
17.
18.
19.
20.
21.
22.
23.
24.
25.
26.
27.
28.
29.
30.
31.
32.
33.
34.
35.
36.
37.
N02 +
0
0 +
0 +
NO +
N02 +
NO +
NO +
N02 +
N205
N205 +
N02 +
N03 +
N03 +
03 +
03 +
0*SD +
0*SD
NO +
HONO +
N02 +
N02 +
HN03 +
CO +
03 +
NO +
N02 +
HN04
HN04 +
03 +
H02 +
H02 +
N03 +
N03 +
R02 +
R02 *
R02 +
HV — ->
	 >
N02 — ->
N02 — >
03 — >
03 — >
N03 --->
NO — >
N03 — ->
	 >
H20 — >
N03 — >
HV --->
HV — ->
HV — >
HV — >
H20 — >
	 >
OH — >
1JV — >
H20 — >
OH — >
OH — >
OH -— >
OH — >
H02 — >
H02 — ->
	 >
OH — >
H02 — >
H02 — >
H02 + H20 — >
H02 — >
H02 + H20 — >
NO — >
H02 — >
R02 — ->
NO + 0
03
NO
N03
N02
N03
2.N02
2.N02
N205
N02 + N03
2.HN03
NO + N02
NO
N02 + 0
0
0*SD
2. OH
0
HONO
NO + OH
HONO - N02 + HN03
HN03
N03
H02
H02
N02 + OH
HN04
N02 + H02
N02
OH


HN03
HN03
NO
H02

MOLECULE-
CC-SEC PPM-MIN
(298 K) (298 K)
RADIATION DEPENDENT
7.75E+05 4.65E-KJ7
9.30E-12 1.37E+04
2.23E-12 3.29E+03
1.81E-1.4 2.68E-I-01
3.23E-17 4.77E-02
1.86E-11 2.75E+04
9.68E-20 1.43E-04
1.15E-12 1.71E+03
3.47E-02 2.08E+00
l.OOE-21 1.48E-06
4.04E-16 5.98E-01
RADIATION DEPENDENT
RADIATION DEPENDENT
RADIATION DEPENDENT
RADIATION DEPENDENT
2.20E-10 3.25E+05
7.20E+08 4.32E+10
6.60E-12 9.75E+03
RADIATION DEPENDENT
4.00E-24 5.91E-09
1.14E-11 1.68E+04
1.28E-13 1.89E+02
2.18E-13 3.22E+02
6.78E-14 l.OOE+02
8.28E-12 1.22E+04
1.37E-12 2.02E+03
8.22E-02 4.93E+00
4.00E-12 5.91E+03
2.01E-15 2.96E+00
3.02E-12 4.46E+03
6.97E-30 2.54E-01
3.02E-12 4.46E+03
6.97E-30 2.54E-01
7.68E-12 1.14E+04
3.00E-12 4.43E+03
l.OOE-15 1.48E+00


EXPRESSION

1.05E+04*EXP( 1282/T)

1.11E-13*EXP( 894/T)
1.80E-12*EXP( -1370/T)
1.20E-13*EXP( -2450/T)
8.00E-12*EXP( 252/T)
1.64E-20*EXP( 529/T)
4.62E-13*EXP( 273/T)
1.33E-H5*EXP(-I1379/T)

2.50E-14*EXP( -1229/T)






4.03E-13*EXP( 833/T)


9.58E-13*EXP( 737/T)
9.40E-15*EXP( 778/T)

1.60E-12*EXP( -942/T)
3.70E-12*EXP( 240/T)
1.02E-13*EXP( 773/T)
4.35E+13*EXP(-10103/T)

1.40E-14*EXP( -579/T)
2.27E-13*EXP( 771/T)
3.26E-34*EXP( 2971/T)
2.27E-13*EXP( 771/T)
3.26E-34*EXP( 2971/T)
4.20E-12*EXP( 180/T)



-------
                                                    TABLE 2-4 (Continued)
38.
39.
40.
41.
42.
43.
44.
45.
46.
47.
48.
49.
50.
51.
52.
53.
54.
55.
56.
± 57.
o
R02 +
HCHO +
HCHO •»•
HCHO +
HCHO +
HCHO +
ALD2 +
ALD2 -f
ALD2 +
MC03 +
MC03 +
MC03 +
MC03 +
PAN
MEK +
HEK +
MGLY +
MGLY +
MGLY +
ALKA +

MC03
HV
HV
OH
N03
H02
OH
HV
N03
NO
N02
H02
MC03

HV
OH
HV
OH
N03
OH

58.  ALKN +  OH
59.
60.
61.
62.
63.
64.
65.
66.
67.
68.
69.
70.
71.
72.
R02N +
R02N +
R02N +
R02N +
R202 +
R202 +
R202 +
R202
R02R +
R02R +
R02R +
R02R +
ETHE +
ETHE +
NO
H02
R02
MC03
NO
H02
R02
MC03
NO
H02
R02
MC03
OH
03


REACTION
	 >
— > 2
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
— > 2
	 >
	 >
— -> 1.
	 >
	 >
	 >



MC03
.H02 + CO
CO
H02 + CO
HN03 + H02
R02R + R02
MC03
CO + HCHO
HN03 + MC03
N02 + HCHO
PAN
HCHO
.H02 + 2. HCHO
MC03 + N02
ALD2 + MC03
5R02R + 1.5R02
MC03 + H02
HC03 + CO
HN03 + MC03
-— >B01*HCHO +B02*ALD2







+ CO


+ H02 + R02R + R02

+ R02R + R02




+ R02R + R02
+ MC03 + .5ALD2 + . 5HCHO
* CO

+ CO
+B03*MEK +B04*R02N +B05*R02R
MOLECULE -
CC-SEC PPM-MIN
(298 K) (298 K)
3.00E-12 4.43E+03
RADIATION DEPENDENT
RADIATION DEPENDENT
9.00E-12 1.33E+04
5.97E-16 8.82E-01
l.OOE-14 1.48E+01
1.60E-11 2.36E-I-04
RADIATION DEPENDENT
2.50E-15 3.69E+00
7.68E-12 1.14E+04
5.12E-12 7.57E+03
3.00E-12 4.43E+03
2.50E-12 3.69E+03
3.68E-04 2.21E-02
RADIATION DEPENDENT
9.85E-13 1.46E+03
RADIATION DEPENDENT
1.70E-11 2.51E-I-04
2.50E-15 3.69E+00
SEE TEXT
+B06*R202 +B07*R02
	 >

	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
	 >
N02 + .15MEK
+1.39R02
ALKN
MEK
R02 + . 5H02
HCHO + H02
N02

R02
HCHO + H02
N02 + H02

5H02 + R02
HCHO + H02
R02R + R02
HCHO + .12H02
•H.53ALD2 + .16HCHO -H.39R202



+ MEK
+ MEK








+1.56HCHO + .22ALD2
+ .42CO
2.03E-12 3.00E+03

7.68E-12 1.14E+04
3.00E-12 4.43E+03
l.OOE-15 1.48E+00
3.00E-12 4.43E+03
7.68E-12 1.14E+04
3.00E-12 4.43E+03
l.OOE-15 1.48E+00
3.00E-12 4.43E+03
7.68E-12 1.14E+04
3.00E-12 4.43E+03
l.OOE-15 1.48E+00
3.00E-12 4.43E+03
8.54E-12 1.26E*04
1.74E-18 2.57E-03
                                                                                                               EXPRESSION
6.00E-13*EXP( -2060/T)

6.90E-12*EXP(   250/T)

3.00E-13*EXP( -1427/T)
4.20E-12*EXP(   180/T)
2.80E-12*EXP(   180/T)


2.00E+16*EXP(-13542/T)

1.20E-11*EXP(  -745/T)


3.00E-13*EXP( -1427/T)


2.19E-11*EXP(  -709/T)

4.20E-12*EXP(   180/T)



4.20E-12*EXP(   180/T)



4.20E-12*EXP(   180/T)
                                                                                                      2.15E-12*EXP(   411/T)
                                                                                                      1.20E-14*EXP( -2634/T)

-------
TABLE 2-4 (Continued)
73.
74.
75.
76.
77.
78.
79.
80.
81.
82.
83.
84.
85.
86.
87.
88.
89.
90.
91.
92.
93.
94.
95.
ETHE +
ETHE +
ALKE +
ALKE +
ALKE +
ALKE +
TOLU +
AROM +
DIAL +
DIAL +
CRES +
CRES +
R02P +
R02P +
R02P +
R02P +
BZO +
BZO +
BZO
NPHE +
BZN2 +
BZN2 +
BZN2
0
N03
OH
03
0
N03
OH
OH
OH
HV
OH
N03
NO
H02
R02
HC03
N02
H02

N03
N02
H02



REACTION
— > HCHO + H02
---> N02 + 2. HCHO
— >B08*HCHO +B09*ALD2
--->B10*HCHO +B11*ALD2
+B14*OH +B15*CO
— ->B16*CO +B17*MEK
+B21*R02R +B21*R02
— > N02 +B08*HCHO
— > .16CRES + .16H02
+.144MGLY +.114HCHO
— -> .17CRES + .17H02
+B23*MGLY +B24*HCHO
---> MC03
— > H02 + CO
	 > .2MGLY + .15R02P
---> HN03 + BZO
---> NPHE
	 >
— -> .5H02 + R02
— > HCHO + H02
— -> NPHE
	 >
	 >
— > HN03 + BZN2
	 >
— > NPHE
-— > NPHE



+ CO + R02R + R02
+ R202 + R02
+ R02R + R02
+B12*R02R -«-B12*R02 +B13*H02

+B18*HCHO +B19*ALD2 +B20*H02

+B09*ALD2 + R202 + R02
+ .84R02R + .4DIAL + .84R02
+.114CO
+ .83R02R + .83R02 +B22*DIAL
+B24*CO

+ MC03
+ .85R02R + R02












MOLECULE -
CC-SEC
(298 K)
7.29E-13
1.09E-16
SEE TEXT
SEE TEXT

SEE TEXT

SEE TEXT
6.19E-12

SEE TEXT

3.00E-11
RADIATION
4.00E-11
2.20E-11
7.68E-12
3.00E-12
l.OOE-15
3.00E-12
1.50E-11
3.00E-12
l.OOE-03
3.80E-12
1.50E-11
3.00E-12
l.OOE-03

PPM-MIN
(298 K)
1.08E+03
1.61E-01






9.14E+03



4.43E+04
DEPENDENT
5.91E+04
3.25E+04
1.14E+04
4.43E+03
1.48E+00
4.43E+03
2.22E+04
4.43E-f03
6.00E-02
5.62E+03
2.22E+04
4.43E+03
6.00E-02


EXPRESSION
1.04E-11*EXP( -792/T)
2.00E-12*EXP( -2925/T)






2.10E-12*EXP( 322/T)







4.20E-12*EXP( 180/T)











-------
                              TABLE  2-5

            REPRESENTATION OF NMOC IN THE  OZIPM MECHANISM
          COMPOUND CLASS

          ETHENE

          TERMINAL ALKENES

          INTERNAL ALKENES

          C4-C5 ALKANES
          C6+ ALKANES
          MONO-ALKYLBENZENES

          DI-ALKYLBENZENES

          TRI-ALKYLBENZENES

          FORMALDEHYDE

          ACETALDEHYDE

          HIGHER ALDEHYDES

          HIGHER KETONES
SURROGATE SPECIES

ETHENE (ETHE)

PROPENE (PRPE)

TRANS-2-BUTENE (TBUT)

N-BUTANE* (ALK4)
N-PENTANE*
ISO-BUTANE*
ISO-PENTANE*

N-HEXANE* (ALK7)
N-HEPTANE*
N-OCTANE*
2,3-DIMETHYLBUTANE*
2-METHYLPENTANE*
2,3-DIMETHYLPENTANE*
ISO-OCTANE*

TOLUENE (TOLU)

M-XYLENE (XYLE)

MESITYLENE (TMBZ)

FORMALDEHYDE (HCHO)

ACETALDEHYDE (ALD2)

PROPIONALDEHYDE (RCHO)

METHYL ETHYL KETONE  (MEK)
Rate contants and product coefficient based on a mixture of these
surrogate species.
                                  2-12

-------
                                TABLE  2-6

            REPRESENTATION OF  NMOC IN  THE  CONDENSED  MECHANISM
            COMPOUND CLASS

            ETHENE

            HIGHER ALKENES


            >C3 ALKANES
            MONO-ALKYLBENZENES

            DI-& TRI-ALKYLBENZENES


            FORMALDEHYDE

            HIGHER ALDEHYDES

            HIGHER KETONES
SURROGATE SPECIES

ETHENE (ETHE)

PROPENE* (ALKE)
TRANS-2-BUTENE*

N-BUTANE* (ALKA)
N-PENTANE*
ISO-BUTANE*
ISO-PENTANE*
N-HEXANE*
N-HEPTANE*
N-OCTANE*
2,3-DIMETHYLBUTANE*
2-METHYLPENTANE*
2,3-DIMETHYLPENTANE*
ISO-OCTANE*

TOLUENE (TOLU)

M-XYLENE* (AROM)
MESITYLENE*

FORMALDEHYDE (HCHO)

ACETALDEHYDE (ALD2)

METHYL ETHYL KETONE (MEK)
* Rate contants and product coefficient based on a mixture of these
  surrogate species.
                                   2-13

-------
zenith angle, in  turn,  depends on geographic location,  date,  and time of
day. In most  atmospheric  modeling applications,  detailed solar intensity
and spectral distribution data are not available  so theoretical clear-sky
actinic flux values, such as those reported by Peterson (1976), are used.
In  some model applications,  the clear-sky values are adjusted to account
for  cloud  cover.   However,  most  of  the  adjustment  methods are  very
approximate.  Given the actinic fluxes, the photolytic reaction rates are
calculated from the equation

     K(z,j)  =  I I(w,z)  • A(w,j) • Q(w,j)
                w

where

     K    =    photolytic  rate of  species  j  at  solar zenith  angle z,
     I    =    actinic  flux  for wavelength  increment w and solar zenith
               angle z,
     A    =    absorption  cross-section  of  species  j  for  wavelength
               increment w, and
     Q    =    quantum  yield  of  species j  for  wavelength  increment w.

In  applying  this  equation,  it is important  to perform  the summation for
the  smallest wavelength  increment  in I,  A,  or  Q  for  which  data are
available.
     Clear sky values  for the photolytic reaction rates in the mechanism
at  zero elevation are  shown in Table  2-7.   These  rates are based on the
solar  actinic flux,  absorption  cross-section,  and  quantum  yield  data
shown  in  Appendix A.   The ratios of other  photolytic  reactions  rates to
the N02 photolytic  rate at zero elevation are shown in Table 2-8.  These
ratios  are  useful  because  the rates  of other  photolyic  reactions are
calculated  from   the  N0_ photolytic  rate in many  photochemical models.
These  ratios are, of course, dependent on the solar zenith angle.  Values
of  the rates (and  ratios)  in  between the zenith  angles  listed in the
tables can be obtained by interpolation.
     The  solar  radiation intensity  increases  with elevation above the
surface.   The clear-sky  actinic flux  typically increases 15%  per  1000
meters   (Peterson  1976).    We  recommend  using   elevation  dependent
                                   2-14

-------
K)
I
                                                                             TABLE  2-7


                                        ESTIMATED  CLEAR  SKY  PHOTOLYTIC  REACTION  RATES  (PER  SECOND)  AT THE  EARTH'S SURFACE*
                   Reaction
N02  + hv --> NO + 0

N03  + hv --> NO + 02

N03  + hv --> N02 + 0

03   + hv --> 0+02

03   + hv --> 0*SD (270 K)

03   + hv --> 0*SD (300 K)

03   + hv --> 0*SD (330 K)

HONO + hv --> OH + NO

H202 + hv —> 2 OH

ROOH + hv --> OH -f H02

HCHO + hv --> H02 + CO

HCHO + hv —> H2 + CO

ALD2 + hv --> CO + CH302

RCHO + hv --> CO + C2H502

ACET + hv --> HCHO + MC03

MEK  + hv --> ALD2 + MC03

BCHO + hv —> Nonreactive

GLYX + hv --> HCHO + CO

HGLY + hv -->  H02 + MC03

DIAL + hv --> H02 + MC03
                                                           10
                                                                     20
                                                                Solar Zenith Angle

                                                                 30        40        50
                                                                                                            60
                                                                                                                      70
                                                                                                                                78
                                                                                                                                          86
8.29E-03  8.22E-03  8.02E-03  7.66E-03  7.10E-03  6.26E-03  5.05E-03  3.32E-03  1.64E-03  3.51E-04

1.87E-02  1.86E-02  1.83E-02  1.77E-02  1.70E-02  1.60E-02  1.43E-02  1.11E-02  6.65E-03  9.81E-04

1.70E-01  1.70E-01  1.70E-01  1.60E-01  1.50E-01  1.40C-01  1.30E-01  9.86E-02  5.82E-02  9.05E-03

4.57E-04  4.55E-04  4.46E-04  4.29E-04  4.06E-04  3.75E-04  3.25E-04  2.47E-04  1.46E-04  2.32E-05

3.38E-05  3.27E-05  2.94E-05  2.41E-05  1.77E-05  1.11E-05  5.30E-06  1.59E-06  3.57E-07  4.30E-08

3.78E-05  3.66E-05  3.30E-05  2.72E-05  2.03E-05  1.29E-05  6.34E-06  1.99E-06  4.59E-07  5.42E-08

4.18E-05  4.06E-05  3.67E-05  3.05E-05  2.30E-05  1.49E-05  7.55E-06  2.48E-06  6.02E-07  7.02E-08

1.63E-03  1.61E-03  1.57E-03  1.50E-03  1.38E-03  1.21E-03  9.58E-04  6.14E-04  2.96E-04  6.61E-05

7.53E-06  7.43E-06  7.07E-06  6.47E-06  5.62E-06  4.50E-06  3.15E-06  1.70E-06  7.05E-07  1.34E-07

7.53E-06  7.43E-06  7.07E-06  6.47E-06  5.62E-06  4.50E-06  3.15E-06  1.70E-06  7.05E-07  1.34E-07

3.02E-05  2.98E-05  2.83E-05  2.57E-05  2.21E-05  1.73E-05  1.18E-05  6.00E-06  2.32E-06  3.85E-07

4.63E-05  4.58E-05  4.41E-05  4.12E-05  3.68E-05  3.07E-05  2.28E-05  1.32E-05  5.85E-06  1.20E-06

4.86E-06  4.76E-06  4.41E-06  3.84E-06  3.09E-06  2.21E-06  1.30E-06  5.40E-07  1.65E-07  2.10E-08

9.84E-06  9.69E-06  9.17E-06  8.28E-06  7.05E-06  5.48E-06  3.66E-06  1.83E-06  6.98E-07  1.16E-07

1.11E-06  1.09E-06  1.02E-06  9.04E-07  7.50E-07  5.62E-07  3.56E-07  1.65E-07  5.81E-08  8.75E-09

1.58E-06  1.55E-06  1.46E-06  1.29E-06  1.07E-06  8.03E-07  5.09E-07  2.36E-07  8.30E-08  1.25E-08

4.30E-05  4.26E-05  4.12E-05  3.89E-05  3.54E-05  3.04E-05  2.34E-05  1.45E-05  6.78E-06  1.49E-06

6.46E-05  6.42E-05  6.31E-05  6.11E-05  5.80E-05  5.30E-05  4.53E-05  3.28E-05  1.78E-C5  3.42E-06

1.42E-04  1.42E-04  1.39E-04  1.35E-04  1.28E-04  1.17E-04  9.99E-05  7.19E-05  3.88E-05  7.52E-06

5.29E-04  5.23E-04  5.04E-04  4.71E-04  4.23E-04  3.55E-04  2.65E-04  1.56E-04  7.03E-05  1.50E-05
             *  Based  on  Peterson  (1976) Solar Actinic Fluxes

-------
NJ
 I
                                                                             TABLE 2-8

                              RATIOS OF OTHER CLEAR SKY PHOTOLYTIC REACTION RATES TO THE N02 PHOTOLYTIC RATE AT THE EARTH'S SURFACE*
                   Reaction
N03  + hv —> NO * 02

N03  + hv --> N02 + 0

03   + hv --> 0+02

03   + hv --> 0*SD 270 K

03   + hv --> 0*SD 300 K

03   * hv —> 0*SD 330 K

HONO + hv --> OH + NO

H202 + hv --> 2 OH

ROOH + hv --> OH * H02

HCHO + hv --> 2 H02 + CO

HCHO + hv --> H2 + CO

ALD2 + hv --> HCHO + CH302

RCHO + hv --> ALD2 + C2H502

ACET + hv --> HCHO + MC03

MEK  + hv --> ALD2 + MC03

ECHO + hv --> Nonreactive

GLYX * hv --> HCHO + H2 + CO

MGLY + hv --> H02 + MC03

DIAL + hv --> H02 + MC03
                                                           10
                                                                     20
                                                                Solar Zenith Angle

                                                                 30        40
                                                                                                   50
                                                                                                             60
                                                                                                                       70
                                                                                                                                           86
  2.3       2.3       2.3       2.3       2.4       2.6       2.8       3.3       4.1       2.8

  20.       20.       21.       21.       22.       23.       25.       30.       36.       26.

5.52E-02  5.53E-02  5.56E-02  5.61E-02  5.71E-02  5.99E-02  6.45E-02  7.43E-02  8.90E-02  6.60E-02

4.08E-03  3.98E-03  3.66E-03  3.14E-03  2.50E-03  1.77E-03  1.05E-03  4.80E-04  2.18E-04  1.22E-04

4.56E-03  4.45E-03  4.12E-03  3.56E-03  2.86E-03  2.06E-03  1.26E-03  5.98E-04  2.80E-04  1.54E-04

5.04E-03  4.93E-03  4.58E-03  3.98E-03  3.24E-03  2.36E-03  1.49E-03  7.48E-04  3.67E-04  2.00E-04

  .20       .20       .20       .20       .19       .19       .19       .18       .18       .19

9.08E-04  9.03E-04  8.82E-04  8.45E-04  7.91E-04  7.18E-04  6.25E-04  5.12E-04  4.31E-04  3.83E-04

9.08E-04  9.03E-04  8.82E-04  8.45E-04  7.91E-04  7.18E-04  6.25E-04  5.12E-04  4.31E-04  3.83E-04

3.65E-03  3.62E-03  3.53E-03  3.36t-03  3.11E-03  2.77E-03  2.33E-03  1.81E-03  1.41E-03  1.10E-03

5.59E-03  5.57E-03  5.50E-03  5.38E-03  5.19E-03  4.91E-03  4.51E-03  3.97E-03  3.57E-03  3.43E-03

5.87E-04  5.79E-04  5.51E-04  5.01E-04  4.36E-04  3.53E-04  2.58E-04  1.63E-04  1.01E-04  5.96E-05

1.19E-03  1.18E-03  1.14E-03  1.08E-03  9.94E-04  8.75E-04  7.26E-04  5.53E-04  4.27E-04  3.31E-04

1.34E-04  1.32E-04  1.27E-04  1.18E-04  1.06E-04  8.97E-05  7.05E-05  4.98E-05  3.55E-05  2.49E-05

1.91E-04  1.89E-04  1.82E-04  1.69E-04  1 S1E-04  1.28E-04  1.01E-04  7.11E-05  5.07E-05  3.56E-05

5.19E-03  5.18E-03  5.14E-03  5.09E-03  4.99E-03  4.85E-03  4.64E-03  4.36E-03  4.14E-03  4.23E-03

7.79E-03  7.B1E-03  7.87E-03  7.97E-03  8.17E-03  8.46E-03  8.97E-03  9.88E-03  1.09E-02  9.73E-03

1.72E-02  1.72E-02  1.74E-02  1.76E-02  1.80E-02  1.87E-02  1.98E-02  2.17E-02  2.37E-02  2.14E-02

6.38E-02  6.36E-02  6.29E-02  6.15E-02  5.95E-02  5.66E-02  5.25E-02  4.70E-02  4.29E-02  4.27E-02

-------
photolysis  rates  in multi-layer  AQS  models.   In single-cell  models,
photolytic  rates  appropriate   for  an  elevation equal  to one-half  the
maximum mixing depth are recommended.

2.2  Special Product Coefficients and Rate Constants

     The   product   coefficients  in  the   alkane   reactions   depend  on
temperature and pressure.  The pressure dependency can be ignored in most
urban-scale applications.  However, the temperature dependency should not
be  ignored  if  the  mechanism  is  going  to  be  applied over  a  wide
temperature range.  The values of the coefficients in reactions 85 and 86
of the OZIPM mechanism  (Table 2-2) between 270 and 330°K are shown below.
Values   at  intermediate  temperatures  can   be  determined   by  linear
interpolation  or by using the computer  routine that was  developed for
this purpose.  A listing of the routine :.s given in Table 2-9.

                             TEMPERATURE (K)
    COEFF.   270     280     290     300     310     320     330
B01
B02
BOS
B04
805
B06
B07
608
B09
BIO
Bll
B12
B13
B14
B15
B16
B17
B18
.197
.168
.115
.351
.489
.114
.886
.446
1.332
.005
.021
.215
.297
.765
.288
.701
.651
1.352
.194
.217
.132
.347
.473
.100
.900
.497
1.397
.011
.025
.226
.316
.804
.255
.737
.713
1.450
.192
.266
.149
.343
.458
.087
.913
.548
1.461
.017
.028
.238
.336
.843
.223
.774
.775
1.549
.189
.315
.166
.339
.442
.073
.927
.599
1.526
.023
.032
.249
.355
.882
.190
.810
.837
1.647
.189
.404
.192
.343
.384
.065
.935
.668
1.603
.033
.048
.265
.376
.885
.169
.831
.893
1.724
.188
.493
.218
.346
.325
.058
.942
.738
1.680
.044
.065
.280
.398
.888
.147
.852
.948
1.800
.188
.582
.244
.350
.267
.050
.950
.807
1.757
.054
.081
.296
.419
.891
.126
.873
1.004
1.877
      Several  product  coefficients and  rate constants  in the condensed
 mechanism   (Table 2-4)   depend   on  temperature   and  organic  mixture
 composition.   While  the condensed mechanism  can be used with  the default
 composition  assumptions,  the recommended  approach  is  for  the  user  to
                                   2-17

-------
                                TABLE 2-9

          EXAMPLE OF SPECIAL SUBROUTINE FOR THE OZIPM MECHANISM
      SUBROUTINE SPECIAL(TEMP,B)
C
C     THIS ROUTINE COMPUTES THE ALKANE PRODUCT COEFFICIENTS
C     FOR THE ERT/SAPRC OZIPM MECHANISM
C
C     INPUTS:
C        TEMP = TEMPERATURE (DEGREES K)
C     OUTPUTS:
C        B(J) = VARIABLE PRODUCT COEFFICIENTS FOR THE REACTIONS
C               OF ALKANES
C
      REAL B(18)
      B(01) = CT(TEMP,0.197,0.189,0.188)
      B(02) = CT(TEMP,0.168,0.315,0.582)
      B(03) = CT(TEMP,0.115,0.166,0.244)
      B(04) = CT(TEMP,0.351,0.339,0.350)
      B(05) = CT(TEMP,0.489,0.442.0.267)
      B(06) = CT(TEMP,0.114,0.073,0.050)
      B(07) = CT(TEMP,0.886,0.927,0.950)
      B(08) = CT(TEMP,0.446,0.599,0.807)
      B(09) = B(07) + B(08)
      B(10) = CT(TEMP,0.005,0.023,0.054)
      B(ll) = CT(TEMP,O.C21,0.032,0.081)
      B(12) = CT(TEMP,0.2:.5,0.249,0.296)
      B(13) ^ CT(TEMP,0.207,0.355,0.419)
      B(14) = CT(TEMP,0.765,0.882,0.891)
      B(15) = CT(TEMP,0.288,0.190,0.126)
      B(16) = CT(TEMP,0.701,0.810,0.873)
      B(17) = CT(TEMP,0.651,0.837,1.004)
      B(18) = B(16) + B(17)
      RETURN
      END

      FUNCTION CT(TEMP,C1,C2,C3)
C	LINEAR INTERPOLATION FOR 3 VALUE TABULATED FUNCTION
      REAL T(3)
      DATA T /270.,300.,330./
      CT = Cl
      IF(TEMP.LE.T(1)) RETURN
      CT = C3
      IF(TEMP.GE.T(3)) RETURN
      IF(TEMP.LT.T(2)) THEN
      SLOPE = (C2-C1)/(T(2)-T(1))
      CT = Cl + SLOPE*(TEMP-T(1))
      ENDIF
      IF(TEMP.GE.T(2)) THEN
      SLOPE = (C3-C2)/(T(3)-T(2))
      CT = C2 + SLOPE*(TEMP-T(2))
      ENDIF
      RETURN
      END
                                   2-18

-------
estimate  the  average  values for  three  composition  fractions based on
region-specific  ambient  air  NMOC data  or speciated emission  inventory
data.  The  lumped  product  coefficients and rate constants  depend on the
ratio of  C4-C5  alkanes to  >C3 alkanes (X), the ratio of terminal alkenes
to  >C2  alkenes  (Y),  and  the  ratio  of  di-alkylbenzenes to  di-  and
tri-alkylbenzenes  (Z),  where X,  Y, and Z are on a mole basis.  These mole
fractions are estimated from the corresponding carbon fractions (ie., XG,
Y  , Z ) as  shown below:

     X =  (Xc/4.5)  /  (Xc/4.5 + (l.-X
     Y =  (Yc/3.0)  /  (Yc/3.0 + (l.-Y
     Z =  (Zc/8.0)  /  (Zc/8.0 + (l.-

The  lumped rate constants for  reactions  57,  75-78,  and 80 in Table 2-4
are then  determined  from the following expressions:

     R57  = 1.053E-11*EXP( -354/T)*X  + 1.62E-11*EXP( -289/T)*(l-X)
     R75  = 4.850E-12*EXP(   504/T)*Y  + 1.01E-11*EXP(  549/T)*(l-Y)
     R76  = 1.320E-14*EXP(-2105/T)*Y  + 9.08E-15*EXP(-1137/T)*(1-Y)
     R77  = 1.180E-11*EXP( -324/T)*Y  + 2.26E-11*EXT'(    10/T)*(1-Y)
     R78  = 5.000E-12*EXP(-1935/T)*Y  + 1.OOE-11*EXP( -975/T)*(l-Y)
     R80  = 1.660E-11*EXP(   116/T)*Z  + 6.20E-11*(1-Z)

The product coefficients  for the same reactions are  determined from the
following expressions:

     B01  =  0.197*X + 0.005*(1-X)  at 270°K
     B02  =  0.282*X + 0.236*(1-X)      "
     BOS  =  0.489*X + 0.765*(1-X)      "
     B04  =  0.114*X + 0.288*(1-X)      "
     BOS  =  0.886*X + 0.701*(1-X)      "
     B06  =  0.446*X + 0.651*(1-X)      "
     B07  =  1.332*X + 1.352*(1-X)      "
                                    2-19

-------
B01
B02
BOS
B04
BOS
B06
B07
0.189*X H
0.481*X H
0.442*X H
0.073*X H
0.927*X H
0.599*X H
1.526*X H
- 0.023*(1-X)
i- 0.281*(1-X)
H 0.882*(1-X)
h 0.190*(1-X)
h 0.810*(1-X)
H 0.837*(1-X)
h 1.647*(1-X)
                                    at  300°K
     B01
     B02
     BOS
     B04
     BOS
     B06
     B07
0.188*X H
0.826*X H
0.267*X H
0.050*X H
0.950*X H
0.807*X H
1.757*X i
i- 0.054*(1-X)
i- 0.377*(1-X)
y 0.891*(1-X)
h 0.126*(1-X)
I- 0.873*(1-X)
I- 1.004*(1-X)
i- 1.877*(1-X)
                               at 330°K
     B08
     B09
     BIO
     Bll
     B12
     B13
     B14
     BIS
     B16
     B17
     B18
     B19
     B20
     321
Y
Y + 2.
0.64*Y
0.50*Y
0.13*Y
0.17*Y
0.06*Y
0 . 28*Y
0.40*Y
(1-Y)
0.40*Y
0.20*Y
0.20*Y
0.60*Y

00*(1-Y)

+ (1-Y)
+ 0.27*(1-Y)
+ 0.21*(1-Y)
+ 0.12*(1-Y)





+ 0.40*(1-Y)

     B22  =  0.650*Z + 0.49*(1-Z)
     B23  =  0.316*Z + 0.86*(1-Z)
     B24  =  0.095*Z
The expression for  the  coefficients in the alkane  reaction  (No.  57)  are
given at three temperatures.   Values  at intermediate temperatures can be
obtained by  linear interpolation.  We  have found  it most  convenient to
implement a subroutine to calculate these rate constants and coefficients
into  the  AQS model  software.   The routine  we use  for this purpose is
shown in Table 2-10.
     The default values  of the carbons fractions are 0.43,  0.6,  and 0.6
for  X ,  Y ,  and Z  ,  respectively.  The  default coefficients and  rate
      c    c        c
constants (at 298°K) for the lumped reactions are shown below:
                                    2-20

-------
                         TABLE 2-10

        EXAMPLE OF SPECIAL SUBROUTINE FOR THE CONDENSED MECHANISM
      SUBROUTINE SPECIAL(TEMP,F,B,R)
C
C     THIS IS THE FORTRAN?? SUBROUTINE TO COMPUTE THE VARIABLE PRODUCT
C     COEFFICIENTS AND SPECIAL RATE CONSTANTS FOR THE SAPRC/ERT
C     CONDENSED CHEMICAL MECHANISM.
C
C     INPUTS: TEMP = TEMPERATURE IN DEGRESS KELVIN
C        F(l) = XC = C4-C5 FRACTION OF UC3 ALKANES ON A CARBON BASIS
C        F(2) = YC = TERMINAL ALKENE FRACTION OF 1IC2 ALKENES ON A
C                    CARBON BASIS
C        F(3) = ZC = DI-ALKYLBENZENE FRACTION OF DI- & TRI-ALKYLBENZENES
C                    ON A CARBON BASIS
C
C     OUTPUTS:
C        B(J) = VARIABLE PRODUCT COEFFICIENTS FOR THE REACTIONS
C               OF ALKANES, HIGHER ALKENES, AND HIGHER AROMATICS
C
C        R(I) = RATE CONSTANTS FOR REACTIONS OF ALKANES, HIGHER
C               ALKENES, AND HIGHER AROMATICS
C
      REAL F(3), B(24), R(95)
C
C...COMPUTE THE FRACTIONS ON A MOLAR BASIS, WHERE
C     X = C4-C5 FRACTION OF >C3 ALKANES
C     Y = TERMINAL ALKENE FRACTION OF >C2 ALKENES
C     Z = TRI-ALKYLBENZENE  FRACTION OF DI- & TRI-ALKYLBENZENES
C
      X = (F(l)/4.5) /  (F(l)/4.5 +  (l.-F(l))/?.)
      Y = (F(2)/3. ) /  (F(2)/3.  +  (1.
      Z = (F(3)/8. ) /  (F(3)/8.  +  (1.
      XT = 1. - X
      YT = 1. - Y
      ZT = 1. - Z
C...COMPUTE COEFFICIENTS FOR ALKANES
      B(01) = CT(TEMP,0.197,0.189,0.188)*X + CT(TEMP,0.005,0.023,0.054)*XT
      B(02) = CT(TEMP,0.282,0.481,0.826)*X + CT(TEMP,0.236,0.281,0.377)*XT
      B(03) = CT(TEMP,0.489,0.442,0.267)*X + CT(TEMP,0.765,0.882,0.891)*XT
      B(04) = CT(TEMP,0.114,0.073,0.050)*X + CT(TEMP,0.288,0.190,0.126)*XT
      B(05) = CT(TEMP,0.886,0.927,0.950)*X + CT(TEMP,0.701,0.810,0.873)*XT
      B(06) = CT(TEMP,0.446,0.599,0.807)*X + CT(TEMP,0.651,0.837,1.004)*XT
B(07)
COMPUTE
B(08)
B(09)
B(10)
B(ll)
B(12)
B(13)
B(14)
B(15)
B(16)
= B(05) + B(06)
COEFFICIENT FOR HH
=
=
=
=
=
=
=
=
=


0
0
0
0
0
0
0
Y
Y +
.64*Y
.50*Y +
.13*Y +
.17*Y +
.06*Y +
.28*Y
.40*Y

2


0
0
0



.00*YT

YT
.27*YT
.21*YT
.12*YT


                                     2-21

-------
                   TABLE 2-10 (Continued)
B(17)
B(18)
B(19)
B(20)
B(21)
                         YT
           0.40*Y
           0.20*Y
           0.20*Y + 0.40*YT
           0.60*Y
 .COMPUTE COEFFICENTS FOR HIGHER AROMATICS
   B(22) = 0.65*Z + 0.49*ZT
   B(23) =0.316*Z + 0.86*ZT
   B(24) =0.095*Z
 .REACTION RATE FOR ALKA + OH  IN MOLECULE-CC-SEC UNITS
   R(57)  =  1.053E-11*EXP(  -354/T)*X  + 1.62E-11*EXP(
..REACTION RATE FOR ALKE + OH  IN MOLECULE-CC-SEC UNITS
   R(75)  =  4.850E-12*EXP(    504/T)*Y  + 1.01E-11*EXP(
..REACTION RATE FOR ALKE + 03  IN MOLECULE-CC-SEC UNITS
   R(76)  =  1.320E-14*EXP( -2105/T)*Y  + 9.08E-15*EXP(
..REACTION RATE FOR ALKE + 0   IN MOLECULE-CC-SEC UNITS
   R(77)  =  1.180E-11*EXP(  -324/T)*Y  + 2.26E-11*EXP(
..REACTION RATE FOR ALKE + N03 IN  MOLECULE-CC-SEC  UNITS
   R(78)  =  5.000E-12*EXP( -1935/T)*Y  + 1.OOE-11*EXP(
..REACTION RATE FOR AROM + OH  IN MOLECULE-CC-SEC UNITS
   R(80)  =  1.660E-11*EXP(    116/T)*Z  + 6.20E-11*ZT
   RETURN
   END

   FUNCTION  CT(TEMP,C1,C2,C3)
	LINEAR INTERPOLATION FOR 3 VALUE  TABULATED FUNCTION
   REAL T(3)
   DATA T /270.,300.,330./
   CT = Cl
   IF(TEMP.LE.T(1)) RETURN
   CT = C3
   IF(TEMP.GE.T(3)) RETURN
   IF(TEMP.LT.T(2)) THEN
   SLOPE =  (C2-C1)/(T(2)-T(1»
   CT = Cl + SLOPE*(TEMP-T(1))
   END IF
   IF(TEMP.GE.T(2)) THEN
   SLOPE =  (C3-C2)/(T(3)-T(2))
   CT = C2 + SLOPE*(TEMP-T(2))
   ENDIF
   RETURN
   END
                                                     -289/T)*XT

                                                      549/T)*YT

                                                    -1137/T)*YT

                                                       10/T)*YT

                                                     -975/T)*YT
                             2-22

-------
     ALKA +   OH   — >  .112  HCHO +.380 ALD2 +.643 MEK  +.131 R02N
                      +.868 R02R +.698 R202 +.157 R02
          =  6740 ppm"1  min"   (or 4.56E-12 cm  molecule"  sec" )
     ALKE +  OH   — > .667 HCHO +1.33 ALD2 + R02R + R02
     k_5  =  57300 ppm"  min"  (or 3.88E-11 cm  molecule"  sec" )
     ALKE +  03   —> .427 HCHO +.667 ALD2 +.177 R02R +.177 R02
                     +.183 H02  + .08 OH   +.187 CO
     k_,  =  0.110 ppm"  min"  (or 7.42E-17 cm  molecule"  sec  )
     ALKE +  0   — > .333 CO   +.333 MEK  +.267 HCHO +.133 ALD2
                    +.267 H02  + .40 R02R + .40 R02
          =  15400 ppm"1 min"1 (or 1.04E-11 cm  molecule"1 sec"1)
     ALKE +  N03  — > N02  +.667 HCHO +1.33 ALD2 +  R202 +  R02
     k_D  =  194 ppm"  min   (or 1.31E-13 cm  molecule   sec" )
      / o
     AROM +  OH   -->  .17 CRES + .17 H02  + .83 R02R + .83 R02
                      +.59 DIAL +.518 MGLY +.597 HCHO +.597 CO
     kgo  =  56800 ppm"  min"  (or 3.84E-11 cm  molecule"1 sec"1)
The default rate constant expressions are
          =  1.35E-11 * exp (-324/T) cm3 molecule"1 sec"1
          =  6.80E-12 * exp (519/T) cm3 molecule"1 sec"1
     k_e  =  2.93E-14 * exp (-1782/T) cm3 molecule"1 sec"1
      /b


     k??  =  2.13E-11 * exp (-213/T) cm3 molecule"1 sec"1
                                   2-23

-------
     k_Q  =  2.95E-11 * exp (-1615/T) cm3 molecule"1 sec"1
      /o

     kg0  =  2.97E-11 * exp (77/T) cm3 molecule"1 sec"1

2.3  Steady-State Approximations

     Numerous  species  in   the   mechanism  react  so  fast  that  their
concentrations  are  essentially  in  steady-state  under most  atmospheric
conditions.  These  species have large production  and destruction rates,
but  small  net rates   of  change of  concentration.    The  computer memory
and  time  requirements of  AQS  models can  be reduced  by  calculating the
concentrations  of these  species from algebraic  equations based  on the
steady-state approximation  rather  than  by numerical integration of their
differential equations. However,  not all kinetic solver software systems
provide capabilities  for  treating species diagnostically (e.g. OZIPM and
CHEMK).
     The  steady-state  approximation assumes  a  system  is  at  chemical
equilibrium where the rate of change of concentration is zero.  It is the
state where  the  rate of chemical production  (P)  is equal to the rate of
destruction  (DC).  With this assumption the species concentration (C) can
be calculated from the simple linear algebraic equation (for species that
do not  react with themselves), as shown below.

                    dC/dt = P - DC  =  0
                        C = P/D

     The procedure for selecting the species for which this approximation
is valid involves examining the characteristic reaction time  (1/D) of the
species over a  range of conditions. In order for the approximation  to be
valid,  the  reaction  time  must be smaller than the  typical time step size
in the  AQS model (~1 minute) under all plausible circumstances.  We have
examined  the reaction time  for a  range of radiation,  temperature, and
concentrations  including  low NO   conditions.  Tables 2-11  and 2-12 list
                                X
typical reaction  times for daylight and nighttime conditions in urban and
low  NO   environments,  respectively,  at  298°K.   These  characteristic
       X
                                    2-24

-------
                    TABLE 2-11
CHARACTERISTIC REACTION TIME IN URBAN ENVIRONMENTS
     SPECIES

      0*SD
      0
      OH
      BZO
      BZN2
      RC03
      MC03
      PC03
      GC03
      N03
      H02
      R02
      R02P
      R02R
      R202
      R02N
      HN04
      NO
      N205
      N02
      03
      HONO
      TBUT
      DIAL -
      CRES
      PAN
      PPN
      GPAN
      TMBZ
      MGLY
      PHEN
      PRPE
      HCHO
      GLYX
      XYLE
      RCHO
      ALD2
      NPHE
      ETHE
      TOLU
      ALK7
      H202
      ALK4
      ALKN
      ROOH
      MEK
      ACET
      CO
      HN03
REACTION TIME (MINUTES)*

DAYLIGHT      NIGHTTIME
2.E-11
2.E-08
6.5E-4
0.002
0.002
0.003
0.003
0.003
0.003
0.004
0.007
0.014
0.014
0.014
0.014
0.014
0.2
0.4
0.5
2
5
10
23
25
31
45
45
45
58
76
88
110
140
140
150
170
210
270
390
580
590
1,100
1,100
1,800
2,300
2,700
7,800
17,000
28,000
2.E-11
2.E-08
4.E-04
5.E-04
5.E-04
0.002
0.002
0.002
0.002
0.005
0.005
0.035
0.035
0.035
0.035
0.035
0.2
1.5
0.5
40
15
300
130
1,200
25
45
45
45
4,500
2,300
140
2,000
8,000
5,000
11,000
12,000
16,000
140
11,000
45,000
45,000
80,000
86,000
130,000
150,000
240,000
800,000
1,300,000
2,200,000
                       2-25

-------
                      TABLE 2-12
CHARACTERISTIC REACTION TIME IN LOW NO  ENVIRONMENTS
                                      A
       SPECIES
REACTION TIME (MINUTES)*


DAYLIGHT      NIGHTTIME
0*SD
0
OH
BZO
BZN2
RC03
MC03
PC03
GC03
N03
H02
R02
R02P
R02R
R202
R02N
HN04
NO
N205
N02
03
HONO
TBUT
DIAL
CRES
PAN
PPN
GPAN
TMBZ
MGLY
PHEN
PRPE
HCHO
GLYX
XYLE
RCHO
ALD2
NPHE
ETHE
TOLU
ALK7
H202
ALK4
ALKN
ROOH
MEK
ACET
CO
HN03
2.E-11
2.E-08
2.E-03
0.08
0.08
0.2
0.2
0.2
0.2
0.05
0.2
10
10
10
10
10
0.2
0.2
0.5
120
30
10
23
25
3
45
45
45
58
76
18
105
130
140
145
160
210
18
370
570
580
1,100
1,100
1,800
2,300
2,700
7,800
17,000
28,000
2.E-11
2.E-08
2.E-03
0.07
0.07
0.2
0.2
0.2
0.2
0.7
0.5
10
10
10
10
10
0.2
0.2
0.5
60
1,500
600
19
1,900
60
45
45
45
3,000
3,200
110
430
6,500
6,500
7,500
6,800
8,000
970
2,700
30,000
30,000
80,000
57,000
91,000
300,000
180,000
700,000
850,000
1,450,000
                         2-26

-------
reaction times indicate the steady-state approximation is valid for 0*SD,
0, OH, BZO, and BZN2 at all times.
     The   reactions   times   for   RC03,  H02,   and  R02   indicate   the
approximation  is  valid   under  urban  NO   conditions.   For  low  NOx
                                           X
conditions the  approximation is marginally valid for RC03 and  H02,  and
not valid  for  R02  species.  Since  the mechanisms are  invariably applied
under low NO  conditions,  the steady-state species must be selected so as
            X
to  avoid  serious  errors   when  these  conditions  occur.   We have  found,
however, that  if H02  and  the R02 and RC03 psuedo-species are  integrated,
the individual peroxy  species (R02R,  R202, R02P, and  R02N) and  the acyl
peroxy  species (MC03,  PC03, and  GC03  in the  OZIPM mechanism)  can be
accurately calculated using the steady-state approximation (Carter et al.
1986).
     The HN04 and N205 reaction times at 298°K indicate the approximation
is marginally valid, however, the lifetimes of these species are  strongly
dependent  on  temperature.   For  example, at 283°K  (or  50°F)  the  reaction
times  of  HN04  and N205   are  1.2  and 3.6 minutes,  respectively,  which
eliminates  them   as   candidates   for  steady-state  treatment  in  most
photochemical model applications.
     Concentrations of  the N03  radical can be accurately calculated from
the  approximation  during  daylight  hours and  whenever NO concentrations
are greater than 1 ppb.    However,  the approximation becomes marginal for
NO,   when  NO  concentrations  are  low  at  night.   Therefore,  it  is
recommended that NO, be included as an integrated species.
      If  the  mechanism is applied under  conditions  where steady-state
treatment  of  HN04,  N205,  and  N03  is valid  and is  used,  the  solution
procedure  should  contain  a  nitrogen  balance  calculation  (or  nitrogen
conservation   constraint)   to  ensure  that  the  approximation   is  not
artificially  introducing   significant  amounts  of  nitrogen to  the  system.
      The  diagnostic equations for the  steady-state  species in the OZIPM
and condensed mechanisms are  shown in  Tables 2-13 and  2-14, respectively.
These  equations  should  be  evaluated  in  the order  shown because  the
concentrations  of  some steady-state species depend on the concentrations
of  other steady-state species.   These equations should be evaluated  each
time  chemical  derivatives  are calculated in the AQS model.
                                  2-27

-------
                               TABLE 2-13


DIAGNOSTIC EQUATIONS FOR THE STEADY-STATE SPECIES IN THE OZIPM MECHANISM


[0*SD] = R16*[03] / (R17*[H20] + R18)

[0]    = (R1*[N02] + R14*[N03] + R15*[03] + R18*[0*SD] )/( R2 f R3*
         [N02] + R4*[N02] + R102*[ETHE] + R106*[PRPE] + R110*[TBUT])

[PC03] = (R60*[RCHO]*[OH] + R62*[RCHO]*[N03] + R68*[PPN]
         + 0.50*R72*[MEK*[OH] + R115*[OH]*[DIAL]) / (R63*[NO] +
         R64*[N02] + R65*[H02] + R66*[R02] + R67*[RC03])

[GC03] = (.37*R74*[GLYX]*[OH] +.37*R75*[GLYX]*[N03] + R78*[GPAN])/
         (R76*[N02] + R77*[NO] + R79*[H02] + R80*[R02]
         + R81*[RC03])

[R02R] = (R50*[HCHO]*[H02] + R52*[ALD2] + R54*[NO]*[MC03] +
         R61*[RCHO] + R63*[NO]*[PC03] + R69*[ACET] + R70*[ACET]
         *[OH] + R71*[MEK] + B07*R85*[OH]*[ALK4] + B16*R86*[OH]
         *[ALK7] + R100*[OH]*[ETHE] + R102*[ETHE]*[0] + R104*[OH]
         *[PRPE] + 0.13*R105*[03]*[PRPE] + 0.60*R106*[PRPE]*[0] +
         R108*[OH]*[TBUT] + 0.27*R109*[03]*[TBUT] + 0.84*R112*[OH]
         *[TOLU] + 0.83*R113*[OH]*[XYLE] + 0.83*R114*[OH]*[TMBZ] +
         0.85*R117*[OH]*[CRES] + 0.85*R126*[OH]*[PHEN]) /
         (R96*[NO] + R97*[H02] + R98*[R02] + R99*[RC03])

[R202] = (1.50*R72*[MEK]*[OH] + B08*R85*[OH]*[ALK4] + B17*R86*
         [OH]*[ALK7] + 1.39*R87*[OH]*[ALKN] + R103*[N03]*[ETHE]
         + R107*[N03]*[PRPE] + R111*[N03]*[TBUT]) /
         (R92*[NO] + R93*[H02] + R94*[R02] + R95*[RC03])

[R02N] = (B06*R85*[OH]*[ALK4] + B15*R86*[OH]*[ALK7])  /
         (R88*[NO] + R89*[H02] + R90*[R02] + R91*[RC03])

[R02P] = (0.14*R117*[OH]*[CRES] +  0.14*R126*[OH]*[PHEN])  /
         (R119*[NO] + R120*[H02] + R121*[R02] + R122*[RC03])

[BZN2] = (R128*[N03]*[NPHE])  /  (R129*[N02] + R130*[H02] + R131)
 [BZO]  =  (R118*[N03]*[CRES]  +  R127*[N03]*[PHEN])/
          (R123*[N02]  +  R124*[H02]  +  R125)

 [MC03] =  (R51*[ALD2]*[OH]  +  R53*[ALD2]*[N03]  + R59*[PAN]  + R69  '
          *[ACET]  +  R71*[MEK] + 0.50*R72*[MEK]*[OH]  + R82*[MGLY]  +
          R83*[OH]*[MGLY]  + R84*[MGLY]*[N03]  + R116*[DIAL]) /  (R54
          *[NO]  +  R55*[N02] + R56*[H02]  +  R57*[R02]  + R58*[RC03])
                                    2-28

-------
                         TABLE 2-14

          DIAGNOSTIC EQUATIONS FOR THE STEADY-STATE
             SPECIES IN THE CONDENSED MECHANISM
[0*SD]  = R16*[03]  / (R17*[H20]  + R18)


[0]     = (R1*[N02]  + R14*[N03]  + R15*[03]  + R18*[0*SD]  /
         (R2 + R3*[N02]  + R4*[N02]  + R73*[ETHE]  + R77*[ALKE])
[OH]    = (2.*R17*[0*SD]*[H20]  + R20*[HONO]  + R26*[NO]*[H02]
         R30*[03]*[H02]  + B14*R76*[03]*[ALKE]) / (R19*[NO]  +
         R22*[N02]  + R23*[HN03] + R24*[CO]  + R25*[03]  + R29*
         [HN04]  + R41*[HCHO]  + R44*[ALD2]
         [MGLY]  + R57*[ALKA]  + R58*[ALKN]
         [ALKE]  + R79*[TOLU]  + R80*[AROM]
         [CRES]
                                            R53*[MEK] + R55*
                                            R71*[ETHE] + R75*
                                            R81*[DIAL] + R83*
[R02R]  = (R43*[H02]*[HCHO]  + R45*[ALD2] + R47*[NO]*[MC03] +
         R52*[MEK]  + 1.50*R53*[MEK]*[OH] + B05*R57*[ALKA]*[OH]
         + R71*[ETHE]*[OH]  + R73*[ETHE]*[0] + R75*[ALKE]*[OH]
         + B12*R76*[03]*[ALKE]  + B21*R77*[ALKE]*[0] + 0.84*R79
         *[TOLU]*[OH]  + 0.83*R80*[AROM]*[OH] + 0.85*R83*[CRES]
         *[OH]) / (R67*[NO] + R68*[H02] + R69*[R02] + R70*[MC03])
[R202J  = (B06*R57*[ALKA}*[OH] + 1.39*R58*[ALKN]*[OH] + R74*[N03]
         *[ETHE] + R78*[N03]*[ALKE]> / (R63*[NO] + R64*[H02] +
         R65*[R02] + R66*[MC03])
[R02N] = B04*R57*[ALKA]*[OH] / (R59*[NO] + R60*[H02] + R61*[R02]
         + R62*[MC03j)
[R02P] = 0.14*R83*[CRES]*[OH] / (R85*[NO] + R86*[H02] + R87*[R02]
         + R88*[MC03])
[BZN2] = R92*[N03]*[NPHE] / (R93*[N02] + R94*[H02] + R95)


[BZO]  = R84*[N03]*[CRES] / (R89*[N02] + R90*[H02] + R91)
                             2-29

-------
2.4  Sample Problems

     Four sample problems  have  been generated to facilitate verification
of  proper  mechanism  implementation.   The  first  two  cases are  simple
initial  value  kinetic  problems  that  should  be  easy  to  reproduce.
Constant  photolytic  rates and  temperature  are  used.   The  emissions,
dilution, and  deposition  rates  are zero in  these  examples.   Tables 2-15
and 2-16 summarize the inputs and outputs for Example No.  1  which employs
the  OZIPM  mechanism.   Tables 2-17  and 2-18  summarize  the inputs  and
outputs for Example No.  2 which employs the condensed chemical mechanism.
     These  solutions were  computed using the LSODE numerical integration
procedure  (Hindmarsh  1980)  with  a  maximum step  size  of  five  minutes.
Relative and absolute error control tolerances of 0.01 and l.E-7  ppm were
used.   All  species   except  water  vapor  were   integrated  (ie.,   no
steady-state approximations).  The  user  should verify that  his solutions
compare  well  with these  solutions  for  each hour  of the  simulation.
Solutions using  the recommended steady-state  approximations  should also
compare well with those shown for all of the key species.
     Two  sample  problems  using  the  OZIPM  computer  program  and  the
131-step  mechanism are  provided  in  Tables 2-19  and 2-20.   Each  table
shows all of the inputs and outputs for the simulation.   The examples are
relatively  complex  photochemical  box  model  calculations.   Diurnally
varying solar  radiation,  emission  injection, dilution and entrainment of
0,  and  NMOC from  aloft  are  included.  The  OZIPM  input  data formats are
described by Hugo  and  Whitten   (1986) and,  therefore,  are  not  repeated
here.  Example No.  3, shown  in  Table 2-19, is an  OZIPM  "CALC"  run whose
output consists  of concentrations  as a function of time for a single set
of  initial  concentrations.  Example  No. 4,  shown  in Table  2-20,   is an
OZIPM  "EKMA" run  where  the  VOC control requirement  is  calculated for a
specific set of  input data.
     The  chemical  mechanism  input  to OZIPM  is identical to that shown in
Table 2-2   except   for   three  minor  changes.   First,  a  water  vapor
concentration  of  20,000  ppm (the  recommended  default  value)  has been
incorporated into  the rate constants  for reactions 11, 17, 21, 32,  and 34
instead  of  having OZIPM  integrate  the  water vapor  concentration.  The
rate constants should be adjusted  to  the actual water vapor concentration
                                   2-30

-------
for  a particular  application  using  OZIPM's  RATE  option.   These  rate
constants are ^  .culated from the following expressions:

     Kn  =  1.48E-06 * [H20]

     K17  =  3.25E+05 * [H20]

     K21  =  5.91E-09 * [H20]

     K32  =  K34  =  1-19E'05 * tH2°] * EXP(2971/T)

     Second,  since  OZIPM  can  not  accommodate  temperature  dependent
product  coefficients,  product  coefficients appropriate  for  300°K  were
input for  reactions  85  and 86 in these  examples.   The user should input
product  coefficients  for  these  reactions  that  reflect  the  average
temperature (within ~5°C) in the simulation.
     Third,  a  dummy  reaction  (No.  132)   for  nonreactive  hydrocarbons
(NRHC) has been included  so that  the sum of the  concentrations  of the
individual  NMOC  classes equals the NMOC concentration.   The reaction is
needed so  that the program recognizes NRHC as a species.   The reaction is
not essential for using the mechanism  in OZIPM.
                                   2-31

-------
             TABLE 2-15




INPUT PARAMETERS FOR TEST PROBLEM #1






    Initial Concentrations (ppm):
NO
N02
ALK4
ALK7
ETHE
PRPE
TBUT
TOLU
XYLE
TMBZ
HCHO
ALD2
CO
03
H20
Temperature:
Dilution Rate:
.075
.025
.04667
.040
.015
.020
.010
.02286
.0075
.00444
.030
.010
1.0
.00001
20000.
298°K
0
    Emission Rates:     0



    Deposition Rates:   0



    Photolytic Reaction Rates (per min)
N02
N03 to NO
N03 to N02
03 to 0
03 to 0*SD
MONO
H202
ROOM
HCHO to H02
HCHO to H2
ALD2
RCHO
ACET
MEK
GLYX
MGLY
DIAL
5.000E-01
1.130E+00
1.020E+01
2.760E-02
2.280E-03
9.800E-02
4.540E-04
4.540E-04
1.825E-03
2.795E-03
2.935E-04
5.950E-04
6.700E-05
9.550E-05
3.895E-0:?
8.600E-03
3.190E-02
                  2-32

-------
   TABLE 2-15 (Continued)
Product Coefficients:

     B01           .190
     B02           .305
     B03           .163
     B04           .340
     BOS           .445
     B06           .0757
     B07           .924
     BOS           .589
     B09           1.51
     BIO           .0218
     Bll           .0313
     B12           .247
     B13           .351
     B14           .874
     B15           .197
     B16           .803
     B17           .825
     B18           1.63
             2-33

-------
                              TEST PROBLEM #1   -
          TABLE 2-16
CONSTANT SOLAR RADIATION  -
131 REACTION MECHANISM
to

Ul
TIME
(MIN)




30.000




60.000




90.000




120.000




150.000




NO
H202
ACET
TBUT
MC03


4.309E-02
5.511E-07
1.157E-03
5.231E-03
2.399E-07
2.173E-02
2.567E-06
2.392E-03
2.058E-03
4.173E-07
1.292E-02
6.981E-06
3.452E-03
6.496E-04
6.111E-07
8.305E-03
1.594E-05
4.460E-03
1.554E-04
8.768E-07
5.516E-03
3.464E-05
5.488E-03
2.620E-05
1.269E-06
N02
CO
MEK
TOLU
PC03


5.044E-02
1.006E+00
2.363E-03
2.168E-02
2.382E-08
6.17SE-02
1.015E+00
4.857E-03
2.042E-02
4.110E-08
5.956E-02
1.023E+00
6.970E-03
1.935E-02
6.030E-08
5.306E-02
1.031E+00
8.957E-03
1.833E-02
9.068E-08
4.482E-02
1.039E+00
1.096E-02
1.730E-02
1.413E-07
03
HCHO
GLYX
XYLE
GC03


2.098E-02
3.217E-02
2.337E-04
6.074E-03
4.269E-10
5.083E-02
3.427E-02
4.119E-04
4.795E-03
9.819E-10
8.218E-02
3.452E-02
5.116E-04
3.873E-03
1.701E-09
1.126E-01
3.377E-02
5.720E-04
3.129E-03
2.806E-09
1.424E-01
3.246E-02
6.099E-04
2.489E-03
4.605E-09
MONO
ALD2
GPAN
TMBZ
R02R


1.141E-03
2.146E-02
1.389E-06
2.602E-03
1.411E-06
6.574E-04
2.750E-02
7.911E-06
1.430E-03
1.970E-06
3.790E-04
2.900E-02
1.784E-05
8.331E-04
2.611E-06
2.593E-04
2.845E-02
3.029E-05
4.854E-04
3.575E-06
1.934E-04
2.694E-02
4.550E-05
2.719E-04
5.098E-06
HN03
RCHO
MGLY
DIAL
R202
HN04
PAN
ALK4
CRES
R02N
CONCENTRATION (PPM)
3.734E-03
6.582E-04
1.825E-03
1.363E-03
1.994E-07
1.037E-02
1.240E-03
2.514E-03
1.439E-03
3.363E-07
1.700E-02
1.646E-03
2.494E-03
1.168E-03
5.244E-07
2.336E-02
1.961E-03
2.246E-03
9.478E-04
8.230E-07
2.942E-02
2.220E-03
1.934E-03
8.029E-04
1.321E-06
4.191E-05
9.442E-04
4.540E-02
6.197E-04
4.001E-08
8.243E-05
3.824E-03
4.400E-02
8.450E-04
6.578E-08
1.148E-04
7.251E-03
4.279E-02
6.942E-04
1.005E-07
1.461E-04
1.072E-02
4.160E-02
4.132E-04
1.546E-07
1.800E-04
1.420E-02
4.037E-02
2.107E-04
2.425E-07
N205
PPN
ALK7
PHEN
R02P


1.604E-06
8.413E-05
3.794E-02
4.006E-10
2.429E-09
1.142E-05
3.757E-04
3.574E-02
5.046E-09
5.760E-09
2.821E-05
7.120E-04
3.387E-02
1.899E-08
7.606E-09
4.649E-05
1.073E-03
3.210E-02
3.771E-08
7.416E-09
6.214E-05
1.488E-03
3.031E-02
5.065E-08
6.147E-09
N03
R02
ALKN
NPHE
BZN2


4.125E-08
1.613E-06
4.979E-04
2.273E-05
4.776E-12
2.334E-07
2.313E-06
1.019E-03
1.577E-04
1.511E-10
5.923E-07
3.143E-06
1.457E-03
4.783E-04
1.205E-09
1.094E-06
4.406E-06
1.865E-03
8.452E-04
4.428E-09
1.722E-06
6.426E-06
2.271E-03
1.033E-03
1.005E-08
OH
RC03
ETHE
0*SD
BZO


2.327E-07
2.641E-07
1.393E-02
9.625E-16
7.416E-10
2.034E-07
4.594E-07
1.279E-02
2.332E-15
4.684E-09
1.936E-07
6.731E-07
1.181E-02
3.770E-15
1.012E-08
2.013E-07
9.703E-07
1.088E-02
5.163E-15
1.247E-08
2.210E-07
1.415E-06
9.950E-03
6.534E-15
1.186E-08
H02
ROOH
PRPE
0
H20


2.049E-06
2.408E-07
1.586E-02
5.302E-10
2.000E+04
3.273E-06
1.089E-06
1.208E-02
6.643E-10
2.000E+04
4.719E-06
2.845E-06
9.287E-03
6.610E-10
2.000E+04
6.749E-06
6.330E-06
7.031E-03
6.128E-10
2.000E+04
9.830E-06
1.360E-05
5.157E-03
5.466E-10
2.000E+04

-------
                                                          TABLE 2-16  (Continued)
Ul
l/l
TIME
(MIN)




180.000




210.000




240.000




270.000




300.000




NO
H202
ACET
TBUT
MC03


3.596E-03
7.595E-05
6.576E-03
2.888E-06
1.887E-06
2.219E-03
1.764E-04
7.747E-03
1.886E-07
2.960E-06
1.239E-03
4.480E-04
8.995E-03
7.149E-09
5.025E-06
6.121E-04
1.165E-03
1.022E-02
1.552E-10
9.285E-06
2.879E-04
2.543E-03
1 . 124E-02
l.OOOE-30
1.763E-05
N02
CO
HEK
TOLU
PC03


3.587E-02
1.046E+00
1.305E-02
1.622E-02
2.303E-07
2.666E-02
1.052E+00
1.527E-02
1.507E-02
4.006E-07
1.778E-02
1.058E+00
1.759E-02
1.386E-02
7.546E-07
1.033E-02
1.063E+00
1.982E-02
1.268E-02
1.514E-06
5.508E-03
1.067E+00
2.165E-02
1.171E-02
3.010E-06
03
HCHO
GLYX
XYLE
GC03


1.722E-01
3.075E-02
6.319E-04
1.929E-03
7.699E-09
2.021E-01
2.872E-02
6.407E-04
1.441E-03
1.350E-08
2.312E-01
2.636E-02
6.363E-04
1.033E-03
2.534E-08
2.567E-01
2.382E-02
6.166E-04
7.259E-04
5.034E-08
2.738E-01
2.150E-02
5.819E-04
5.314E-04
9.897E-08
HONO
ALD2
GPAN
TMBZ
R02R


1.468E-04
2.488E-02
6.403E-05
1.424E-04
7.677E-06
1.081E-04
2.244E-02
8.644E-05
6.787E-05
1.241E-05
7.277E-05
1.978E-02
1.128E-04
2.915E-05
2.168E-05
4.123E-05
1.725E-02
1.400E-04
1.187E-05
3.879E-05
1.982E-05
1.532E-02
1.612E-04
5.451E-06
6.305E-05
HN03
RCHO
UGLY
DIAL
R202
HN04
PAN
ALK4
CRES
R02N
CONCENTRATION (PPM)
3.509E-02
2.433E-03
1.624E-03
7.076E-04
2.219E-06
4.022E-02
2.602E-03
1.348E-03
6.390E-04
3.982E-06
4.447E-02
2.718E-03
1.112E-03
5.784E-04
7.591E-06
4.745E-02
2.773E-03
9.168E-04
5.045E-04
1.414E-05
4.905E-02
2.772E-03
7.596E-04
4.117E-04
2.246E-05
2.180E-04
1.777E-02
3.904E-02
1.194E-04
3.971E-07
2.588E-04
2.144E-02
3.757E-02
8.254E-05
6.913E-07
2.876E-04
2.516E-02
3.596E-02
6.413E-05
1.273E-06
2.603E-04
2.852E-02
3.433E-02
5.302E-05
2.284E-06
1.732E-04
3.079E-02
3.294E-02
4.763E-05
3.506E-06
N205
PPN
ALK7
PHEN
R02P


7.086E-05
1.992E-03
2.843E-02
5.623E-08
6.050E-09
6.916E-05
2.616E-03
2.642E-02
6.449E-08
7.777E-09
5.523E-05
3.375E-03
2.430E-02
9.250E-08
1.200E-08
3.258E-05
4.193E-03
2.223E-02
1.699E-07
1.925E-08
1.405E-05
4.858E-03
2.054E-02
3.266E-07
2.854E-08
N03
R02
ALKN
NPHE
BZN2


2.447E-06
9.903E-06
2.689E-03
9.981E-04
1.724E-08
3.205E-06
1.640E-05
3.123E-03
8.372E-04
2.549E-08
3.824E-06
2.929E-05
3.564E-03
6.512E-04
3.544E-08
3.862E-06
5.295E-05
3.968E-03
5.013E-04
4.745E-08
3.110E-06
8.554E-05
4.263E-03
4.105E-04
5.852E-08
OH
RC03
ETHE
0*SD
BZO


2.502E-07
2.125E-06
8.993E-03
7.900E-15
1.196E-08
2.878E-07
3.374E-06
8.007E-03
9.268E-15
1.454E-08
3.225E-07
5.804E-06
7.013E-03
1.061E-14
2.022E-08
3.176E-07
1.085E-05
6.085E-03
1.177E-14
2.908E-08
2.675E-07
2.070E-05
5.343E-03
1.256E-14
3.935E-08
H02
ROOM
PRPE
0
H20


1.487E-05
2.988E-05
3.621E-03
4.730E-10
2.000E+04
2.376E-05
7.052E-05
2.407E-03
3.968E-10
2.000E+04
3.957E-05
1.860E-04
1.509E-03
3.235E-10
2.000E+04
6.166E-05
5.268E-04
9.121E-04
2.625E-10
2.000E-1-04
7.665E-05
1.365E-03
5.732E-04
2.233E-10
2.000E+04

-------
                                                       TABLE 2-16  (Continued)
NJ
I
OJ
TIME
(MIN)
330.000




360.000




390.000




420.000




450.000




NO
H202
ACET
TBUT
MC03

1
4
1
1
3
9
5
1
1
4
8
7
1
1
4
8
9
1
1
4
7
1
1
1
4

.420E-04
.236E-03
.203E-02
.OOOE-30
.186E-05
.455E-05
.947E-03
.268E-02
.OOOE-30
.353E-05
.302E-05
.607E-03
.329E-02
.OOOE-30
.709E-05
.006E-05
.217E-03
.389E-02
.OOOE-30
.780E-05
.820E-05
.079E-02
.447E-02
.OOOE-30
.759E-05
N02
CO
MEK
TOLU
~C03

2.975E-03
1.071E+00
2.307E-02
1.095E-02
5.608E-06
2.083E-03
1.074E+00
2.426E-02
1.033E-02
7.916E-06
1.866E-03
1.077E+00
2.536E-02
9.756E-03
8.879E-06
1.814E-03
1.079E+00
2.641E-02
9.197E-03
9.344E-06
1.784E-03
1.082E+00
2.744E-02
8.649E-03
9.653E-06
03
HCHO
GLYX
XYLE
GC03

2.836E-01
1.979E-02
5.407E-04
4.081E-04
1.823E-07
2.887E-01
1.882E-02
4.995E-04
3.240E-04
2.534E-07
2.922E-01
1.822E-02
4.615E-04
2.581E-04
2.786E-07
2.951E-01
1.770E-02
4.275E-04
2.048E-04
2.865E-07
2.979E-01
1.717E-02
3.967E-04
1.605E-04
2.884E-07
MONO
ALD2
GPAN
TMBZ
R02R

8.912E-06
1.401E-02
1.737E-04
2.784E-06
9.072E-05
5.105E-06
1.311E-02
1.786E-04
1.551E-06
1.059E-04
4.130E-06
1.239E-02
1.797E-04
8.718E-07
1.087E-04
3.960E-06
1.175E-02
1.794E-04
4.905E-07
1.085E-04
3.931E-06
1.114E-02
1.784E-04
2.645E-07
1.075E-04
HN03 HN04
RCHO PAN
MGLY ALK4
DIAL CRES
R202 R02N
CONCENTRATION (PPM)
4.987E-02
2.742E-03
6.320E-04
3.247E-04
3.127E-05
5.034E-02
2.698E-03
5.335E-04
2.655E-04
3.686E-05
5.071E-02
2.646E-03
4.608E-04
2.331E-04
3.911E-05
5.106E-02
2.588E-03
4.087E-04
2.150E-04
4.047E-05
5.141E-02
2.525E-03
3.699E-04
2.018E-04
4.153E-05
9.854E-05
3.184E-02
3.182E-02
4.832E-05
4.744E-06
6.869E-05
3.182E-02
3.087E-02
5.215E-05
5.454E-06
6.148E-05
3.133E-02
2.996E-02
5.362E-05
5.647E-06
5.993E-05
3.071E-02
2.905E-02
5.241E-05
5.694E-06
5.911E-05
3.008E-02
2.813E-02
5.019E-05
5.688E-06
N205
PPN
ALK7
PHEN
R02P

5.233E-06
5.278E-03
1.922E-02
5.642E-07
4.161E-08
2.808E-06
5.482E-03
1.814E-02
8.599E-07
5.449E-08
2.325E-06
5.592E-03
1.713E-02
1.123E-06
6.126E-08
2.250E-06
5.682E-03
1.615E-02
1.291E-06
6.376E-08
2.225E-06
5.772E-03
1.519E-02
1.376E-06
6.449E-08
N03
R02
ALKN
NPHE
BZN2

2.147E-06
1.220E-04
4.450E-03
3.643E-04
6.618E-08
1.661E-06
1.428E-04
4.562E-03
3.465E-04
6.933E-08
1.543E-06
1.478E-04
4.642E-03
3.393E-04
7.031E-08
1.535E-06
1.490E-04
4.708E-03
3.339E-04
7.085E-08
1.544E-06
1.491E-04
4.766E-03
3.274E-04
7.102E-08
OH
RC03
ETHE
0*SD
BZO

2.217E-07
3.744E-05
4.770E-03
1.301E-14
5.091E-08
2.079E-07
5.117E-05
4.305E-03
1.324E-14
6.057E-08
2.115E-07
5.554E-05
3.889E-03
1.340E-14
6.465E-08
2.196E-07
5.669E-05
3.506E-03
1.354E-14
6.466E-08
2.284E-07
5.677E-05
3.148E-03
1.366E-14
6.335E-08
H02
ROOM
PRPE
0
H20

8.065E-05
2.787E-03
3.748E-04
2.031E-10
2.000E+04
8.056E-05
4.720E-03
2.532E-04
1.969E-10
2.000E+04
8.061E-05
6.853E-03
1.713E-04
1.968E-10
2.000E+04
8.077E-05
9.014E-03
1.159E-04
1.981E-10
2.000E+04
8.101E-05
1.116E-02
7.683E-05
1.994E-10
2.000E+04

-------
                                                      TABLE 2-16 (Continued)
        TIME
        (MIN)
      480.000
NO
H202
ACET
TBUT
MC03
7.661E-05
1.231E-02
1.505E-02
l.OOOE-30
N02
CO
MEK
TOLU
PC03
1.758E-03
1 . 084E+00
2.842E-02
8.114E-03
03
HCHO
GLYX
XYLE
GC03
3.004E-01
1.664E-02
3.687E-04
1.246E-04
MONO
ALD2
GPAN
TMBZ
R02R
3.929E-06
1.058E-02
1.769E-04
1.393E-07
HN03
RCHO
UGLY
DIAL
R202
HN04
PAN
ALK4
CRES
R02N
                                                            CONCENTRATION (PPM)
                                                            5.176E-02
                                                            2.457E-03
                                                            3.412E-04
                                                            1.908E-04
          5.845E-05
          2.946E-02
          2.721E-02
          4.772E-05
N205
PPN
ALK7
PHEN
R02P
2.210E-06
5.864E-03
1.426E-02
1.397E-06
N03
R02
ALKN
NPHE
BZN2
1.556E-06
1.489E-04
4.816E-03
3.191E-04
OH
RC03
ETHE
0*SD
BZO
2.374E-07
5.677E-05
2.816E-03
1.378E-14
H02
ROOM
PRPE
0
H20
8.128E-05
1.329E-02
5.036E-05
2.007E-10
                4.730E-05   9.951E-06   2.890E-07   1.064E-04   4.249E-05   5.659E-06  6.454E-08  7.079E-08  6.160E-08  2.000E+04
 I
OJ
-4

-------
             TABLE 2-17

INPUT PARAMETERS FOR TEST PROBLEM #2


    Initial Concentrations (ppm):

         NO          .075
         N02         .025
         ALKA        .0827
         ETHE        .015
         ALKE        .0294
         TBUT        .010
         TOLU        .02286
         AROM        .01190
         HCHO        .030
         ALD2        .010
         CO          1.0
         03          .00001
         H20         20000.

    Temperature:       298°K

    Dilution Rate:      0

    Emission Rates:     0

    Deposition Rates:   0

    Photolytic Reaction Rates  (per min)
N02
N03 to NO
N03 to N02
03 to 0
03 to 0*SD
HONO
H202
ROOH
HCHO to H02
HCHO to H2
ALD2
RCHO
ACET
MEK
GLYX
MGLY
DIAL
5.000E-01
1.130E+00
1.020E+01
2.760E-02
2.280E-03
9.800E-02
4.540E-04
4.540E-04
1.825E-03
2.795E-03
2.935E-04
5.950E-04
6.700E-05
9.550E-05
3.895E-03
8.600E-03
3.190E-02
                  2-38

-------
             TABLE 2-17

INPUT PARAMETERS FOR TEST PROBLEM #2


    Initial Concentrations (ppm):

         NO          .075
         N02         .025
         ALKA        .0827
         ETHE        .015
         ALKE        .0294
         TBUT        .010
         TOLU        .02286
         AROM        .01190
         HCHO        .030
         ALD2        .010
         CO          1.0
         03          .00001
         H20         20000.

    Temperature:      298°K

    Dilution Rate:      0

    Emission Rates:     0

    Deposition Rates:   0

    Photolytic Reaction Rates  (per min)
N02
N03 to NO
N03 to N02
03 to 0
03 to 0*SD
HONO
H202
ROOM
HCHO to H02
HCHO to H2
ALD2
RCHO
ACET
MEK
GLYX
MGLY
DIAL
5.000E-01
1.130E+00
1.020E+01
2.760E-02
2.280E-03
9.800E-02
4.540E-04
4.540E-04
1.825E-03
2.795E-03
2.935E-04
5.950E-04
6.700E-05
9.550E-05
3.895E-03
8.600E-03
3.190E-02
                  2-38

-------
  TABLE 2-17 (Continued)
Composition:

    X  = .4286 Carbon Basis
    Y  = .6000    "     "
    Zcc = .6000    "     "

Special Rate Constants:

    R57        6.74E+03 per ppm-min
    R75        5.70E+04  "     "
    R76        1.10E-01  "     "
    R77        1.54E+04  "     "
    R78        1.94E+02  "     "
    R80        5.68E+04  "     "
Product Coefficients:

    B01                .112
    B02                .380
    BOS                .643
    B04                .131
    BOS                .868
    B06                .698
    B07                1.57
    BOS                .667
    B09                1.33
    BIO                .427
    Bll                .667
    B12                .177
    B13                .183
    B14                .080
    B15                .187
    B16                .267
    B17                .333
    B18                .267
    B19                .133
    B20                .267
    B21                .400
    B22                .590
    B23                .518
    B24                .0597
             2-39

-------
                              TEST PROBLEM #2
          TABLE 2-18
CONSTANT SOLAR RADIATION
-  95 REACTION MECHANISM
M


O
TIME
(MIN)
30.000
60.000
90.000
120.000
150.000
NO
CO
ETHE
R202
4
1
1
1
2
1
1
3
1
1
1
5
7
1
1
9
4
1
9
1
.262E-02
.007E+00
.390E-02
.893E-07
.066E-02
.016E+00
-269E-02
.426E-07
.184E-02
.026E+00
.162E-02
.622E-07
.477E-03
.035E+00
.061E-02
.010E-07
.803E-03
.043E+00
.593E-03
.468E-06
N02
HCHO
ALKE
R02N
5.082E-02
3.417E-02
2.012E-02
3 . 544E-08
6.204E-02
3.735E-02
1.193E-02
6.343E-08
5.871E-02
3.768E-02
6.487E-03
1.032E-07
5.075E-02
3.634E-02
3.203E-03
1.646E-07
4.149E-02
3.416E-02
1.349E-03
2.676E-07
03
ALD2
TOLU
R02P
2.134E-02
2.091E-02
2.165E-02
2.683E-09
5.350E-02
2.797E-02
2.031E-02
6.943E-09
8.743E-02
3.060E-02
1.913E-02
9.412E-09
1.195E-01
3.038E-02
1.800E-02
8.869E-09
1.504E-01
2.856E-02
1.687E-02
7.394E-09
HONO
PAN
AROM
BZN2
1.172E-03
1.031E-03
8.473E-03
5.142E-12
6.750E-04
4.409E-03
5.698E-03
1.871E-10
3.876E-04
8.645E-03
3.932E-03
1.582E-09
2.624E-04
1.305E-02
2.714E-03
5.661E-09
1.890E-04
1.746E-02
1.810E-03
1.267E-08
HN03 HN04
R02 MC03
DIAL CRES
BZO H20
CONCENTRATION (PPM)
3.857E-03 4.523E-05
1.697E-06 2.664E-07
1.488E-03 6.441E-04
7.947E-10 2.000E+04
1.102E-02
2.607E-06
1.601E-03
5.407E-09
1.831E-02
3.633E-06
1.301E-03
1.178E-08
2.525E-02
5.048E-06
1.035E-03
1.411E-08
3.170E-02
7.322E-06
8.380E-04
1.310E-08
9.579E-05
4.915E-07
8.875E-04
2.000E-I-04
1.356E-04
7.579E-07
7.081E-04
2.000E+04
1.687E-04
1.132E-06
3.999E-04
2.000E+04
2.007E-04
1.692E-06
1.956E-04
2.000E+04
N205
MEK
NPHE
1.674E-06
2.089E-03
2.412E-05
1.267E-05
4.401E-03
1.772E-04
3.117E-05
6.436E-03
5.440E-04
4.976E-05
8.388E-03
9.308E-04
6.335E-05
1.036E-02
1.095E-03
N03
MGLY
0*SD
4.275E-08
1.630E-03
9.789E-16
2.578E-07
2.410E-03
2.454E-15
6.652E-07
2.504E-03
4.011E-15
1.220E-06
2.310E-03
5.484E-15
1.895E-06
2.015E-03
6.900E-15
OH
ALKA
0
2.435E-07
7.944E-02
5.597E-10
2.212E-07
7.578E-02
7.008E-10
2.167E-07
7.252E-02
6.866E-10
2.275E-07
6.934E-02
6.217E-10
2.495E-07
6.609E-02
5.420E-10
H02
ALKN
R02R
2.194E-06
4.253E-04
1.505E-06
3.786E-06
8.919E-04
2.257E-06
5.665E-06
1.299E-03
3.061E-06
8.134E-06
1.686E-03
4.137E-06
1.184E-05
2.073E-03
5.846E-06

-------
                                                       TABLE 2-18 (Continued)
to
i
TIME
(MIN)
180.000
210.000
240.000
270.000
300.000
330.000
NO
CO
ETHE
R202
3.017E-03
1.051E+00
8.564E-03
2.539E-06
1.765E-03
1.057E+00
7.508E-03
4.764E-06
9.101E-04
1.063E+00
6.464E-03
9.258E-06
4.303E-04
1.067E+00
5.554E-03
1.586E-05
2.107E-04
1.071E+00
4.858E-03
2.270E-05
1.305E-04
1.074E+00
4.325E-03
2.770E-05
N02
HCHO
ALKE
R02N
3.190E-02
3.152E-02
4.880E-04
4.610E-07
2.246E-02
2.866E-02
1.479E-04
8.595E-07
1.396E-02
2.572E-02
3.704E-05
1.656E-06
7.692E-03
2.298E-02
8.366E-06
2.810E-06
4.187E-03
2.089E-02
1.879E-06
3.991E-06
2.762E-03
1.966E-02
5.129E-07
4.839E-06
03
ALD2
TOLU
R02P
1.807E-01
2.573E-02
1.568E-02
7.615E-09
2.108E-01
2.249E-02
1.441E-02
1.043E-08
2.395E-01
1.929E-02
1.310E-02
1.680E-08
2.623E-01
1.667E-02
1.190E-02
2.536E-08
2.765E-01
1.482E-02
1.096E-02
3.537E-08
2.842E-01
1.350E-02
1.024E-02
4.580E-08
HONO
PAN
AROM
BZN2
1.389E-04
2.186E-02
1.150E-03
2.128E-08
9.818E-05
2.631E-02
6.804E-04
3.128E-08
6.135E-05
3.065E-02
3.746E-04
4.339E-08
3.144E-05
3.412E-02
2.059E-04
5.563E-08
1.444E-05
3.607E-02
1.232E-04
6.405E-08
7.816E-06
3.656E-02
8.088E-05
6.726E-08
HN03 HN04
R02 MC03
DIAL CRES
BZO H20
CONCENTRATION (PPM)
3.754E-02 2.380E-04
1.159E-05 2.609E-06
7.001E-04 1.108E-04
1.346E-08 2.000E+04
4.264E-02
2.040E-05
6.002E-04
1.697E-08
4.661E-02
3.847E-05
5.154E-04
2.387E-08
4.911E-02
6.719E-05
4.243E-04
3.296E-08
5.040E-02
1.005E-04
3.342E-04
4.240E-08
5.107E-02
1.253E-04
2.688E-04
5.033E-08
2.794E-04
4.288E-06
7.692E-05
2.000E+04
2.941E-04
7.685E-06
5.958E-05
2.000E+04
2.302E-04
1.449E-05
4.943E-05
2.000E+04
1.412E-04
2.636E-05
4.563E-05
2.000E+04
9.464E-05
3.864E-05
4.643E-05
2.000E+04
N205
MEK
NPHE
6.802E-05
1.243E-02
1.016E-03
6.140E-05
1.466E-02
8.232E-04
4.336E-05
1.697E-02
6.269E-04
2.210E-05
1.909E-02
4.825E-04
9.119E-06
2.076E-02
3.992E-04
4.628E-06
2.207E-02
3.592E-04
N03
MGLY
0*SD
2.639E-06
1.688E-03
8.288E-15
3.372E-06
1.371E-03
9.670E-15
3.816E-06
1.084E-03
1.099E-14
3.505E-06
8.444E-04
1.203E-14
2.661E-06
6.606E-04
1.268E-14
2.056E-06
5.271E-04
1.304E-14
OH
ALKA
0
2
6
4
3
5
3
3
5
3
3
5
2
2
4
2
2
4
2
.847E-07
.263E-02
.583E-10
.304E-07
.885E-02
.761E-10
.614E-07
.483E-02
.031E-10
.276E-07
.109E-02
.502E-10
.697E-07
.810E-02
.214E-10
.421E-07
.572E-02
.108E-10
H02
ALKN
R02R
1.828E-05
2.473E-03
9.047E-06
3.047E-05
2.893E-03
1.563E-05
5.155E-05
3.315E-03
2.920E-05
7.299E-05
3.674E-03
5.131E-05
8.216E-05
3.919E-03
7.777E-05
8.360E-05
4.070E-03
9.752E-05

-------
                                                       TABLE  2-18  (Continued)
I
*>
K)
TIME
(MIN)
360.000
390.000
420.000
450.000
480.000

1
1
3
3
9
1
3
3
9
1
3
3
9
1
2
3
9
1
2
3
NO
CO
ETHE
R202
.050E-04
.077E+00
.864E-03
.014E-05
-886E-05
-079E+00
.446E-03
-094E-05
.682E-05
.081E+00
.062E-03
.127E-05
.552E-05
.083E+00
.709E-03
.143E-05
.427E-05
.085E+00
.386E-03
.150E-05
N02
HCHO
ALKE
R02N
2.294E-03
1.897E-02
1.278E-07
5.235E-06
2.190E-03
1.845E-02
3.186E-08
5.345E-06
2.165E-03
1.792E-02
7.484E-09
5.369E-06
2.152E-03
1.735E-02
1.700E-09
5.363E-06
2.139E-03
1.676E-02
3.828E-10
5.337E-06
03
ALD2
TOLU
R02P
2.894E-01
1.242E-02
9.585E-03
5.300E-08
2.937E-01
1.146E-02
8.968E-03
5.548E-08
2.975E-01
1.060E-02
8.369E-03
5.573E-08
3.012E-01
9.834E-03
7.787E-03
5.528E-08
3.046E-01
9.141E-03
7.224E-03
5.461E-08
HONO
PAN
AROM
BZN2
5.600E-06
3.627E-02
5.375E-05
6.755E-08
5.124E-06
3.567E-02
3.553E-05
6.673E-08
5.080E-06
3.500E-02
2.311E-05
6.557E-08
5.125E-06
3.433E-02
1.476E-05
6.413E-08
5.180E-06
3.368E-02
9.253E-06
6.245E-08
HN03 HN04
R02 MC03
DIAL CRES
BZO H20
CONCENTRATION (PPM)
5.157E-02 7.865E-05
1.360E-04 4.508E-05
2.295E-04 4.729E-05
5.489E-08 2.000E+04
5.201E-02
1.382E-04
2.083E-04
5.546E-08
5.245E-02
1.383E-04
1.951E-04
5.421E-08
5.289E-02
1.377E-04
1.848E-04
5.244E-08
5.333E-02
1.370E-04
1.754E-04
5.056E-08
7.512E-05
4.613E-05
4.613E-05
2.000E+04
7.426E-05
4.574E-05
4.383E-05
2.000E+04
7.384E-05
4.513E-05
4.127E-05
2.000E+04
7.339E-05
4.456E-05
3.875E-05
2.000E+04
N205
MEK
NPHE
3.399E-06
2.326E-02
3.369E-04
3.205E-06
2.438E-02
3.214E-04
3.221E-06
2.547E-02
3.069E-04
3.270E-06
2.652E-02
2.922E-04
3.316E-06
2.752E-02
2.771E-04
N03
MGLY
0*SD
1.831E-06
4.278E-04
1.328E-14
1.811E-06
3.558E-04
1.347E-14
1.842E-06
3.030E-04
1.365E-14
1.881E-06
2.639E-04
1.382E-14
1.920E-06
2.341E-04
1.397E-14
OH
ALKA
0
2.393E-07
4.356E-02
2.091E-10
2.470E-07
4.147E-02
2.106E-10
2.573E-07
3.941E-02
2.128E-10
2.681E-07
3.737E-02
2.150E-10
2.792E-07
3.536E-02
2.171E-10
H02
ALKN
R02R
8.379E-05
4.180E-03
1.058E-04
8.384E-05
4.271E-03
1.072E-04
8.387E-05
4.351E-03
1.069E-04
8.389E-05
4.424E-03
1.063E-04
8.391E-05
4.487E-03
1.054E-04

-------
                                                                 TABLE 2-19.   EXAMPLE
                                                                        OZONE  ISOPLETH  PLOTTING PACKAGE
                                                                           WITH  OPTIONAL  MECHANISMS

                                                                                   0 Z  I  P M

                                                                                  VERSION 3.1

                                                                                SEPTEMBER,  1985
M
 I

-------
NJ
 I
.c.
                                                                        TABLE  2-19 (CONTINUED)



                     THE  INPUTS FOR  THIS RUN ARE



                              TITL
TEST PROBLEM
MECH



ALK4
TM8Z
4.5
9.0
N02
0
0
0
NO
N02
NO
HO
N02
N205
N205
N02
N03
N03
03
03
0*SO
0*SD
NO
MONO
HOZ
N02
HN03
CO
03
NO
N02
HN04
HN04
03
H02
H02
N03
N03
H202
H202
R02
RC03
RC03

1.
42.
73.
ALK7
HCHO
7.0
1.0
HV

N02
N02
03
03
N03
NO
N03


N03
HV
HV
HV
HV


OH
HV

OH
OH
OH
OH
H02
H02

OH
H02
H02
H02
H02
H02
HV
OH
NO
NO
N02
132
13
46
82




1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
« • OZIPM "CALC" RUN - 131 REACTION MECHANISM
17. 13. 0.
14. 15. 16.
47. 52. 61.
114.
ETHE PRPE T8UT TOLU
ALD2 RCHO MEK NRHC
2.0 3.0 4.0 7.0
2.0 3.0 4.0 1.0
1.NO 1.0
1.03
1.NO
1.N03
1.N02
1.N03
2.N02
2.N02
1.N205
1.N02 1. N03
2.HN03
1.NO 1. N02
1.NO
1.N02 1. 0
1.0
1 .0*50
2. OH
1.0
1 . HOMO
1.NO 1. OH
1.HOWO -1. N02 1. HN03
1.HN03
1.N03
1.H02
1.H02
1.N02 1. OH
1.HN04
1.N02 1. H02
1.N02
1.0H
1.H202
1.H202
1.HN03
1 . HN03
2. OH
1.H02
1.NO
1.NO
1.N02
303.
20.
69.

XYLE

8.0

1.01E 00
4.87E+07
1.37E+04
3.29E+03
2.68E+01
4.77E-02
2.75E+04
1.50E-04
1.71E+03
2.08E+00
3.00E-02
5.98E-01
1.00E 00
1.00E 00
1.00E 00
1.00E 00
6.50E+09
4.32E+10
9.75E+03
1.00E 00
1.17E-04
1.68E*04
1.89E+02
3.22E+02
1.00E+02
1.22E+04
2.02E+03
4.93E+00
5.91E+03
2.96E+00
4.46E+03
5.08E*03
4.46E+03
5.08E+03
1.00E 00
2.45E+03
1.14E+04
1.14E+04
7.57E*03

35.
71.





0.
•1282.
0.
-894.
1370.
2450.
•252.
•529.
-273.
11379.
0.
1229.
0.
0.
0.
0.
0.
0.
-833.
0.
0.
-737.
-778.
0.
942.
-240.
-773.
10103.
0.
579.
-771.
-2971.
-771.
•2971.
0.
187.
•180.
-180.
-180.

-------
                     THE  INPUTS FOR TH!S RUN ARE
                                                                        TABLE  2-19  (CONTINUED)
NJ
I
R02
RC03
ROOH
R02
R02
RC03
HCHO
HCHO
HCHO
HCHO
HCHO
AL02
AL02
1.
AL02
MC03
1.
MC03
MC03
MC03
MC03
PAN
RCHO
RCHO
1.
RCHO
PC03
1.
PC03
PC03
PC03
PC03
PPN
ACET
1.
ACET
HEK
1.
MEK
.5
GLYX
GLYX
.37
GLYX
.37
GC03
GC03
GPAN
GC03
GC03
H02
H02
HV
R02
RC03
RC03
HV
HV
OH
N03
H02
OH
HV
R02R
N03
NO
R02
N02
H02
R02
RC03

OH
HV
R021
N03
NO
R02
N02
H02
R02
RC03

HV
R02R
OH
HV
R02R
OH
ALD2
HV
OH
RC03
N03
GC03
N02
NO

H02
R02
40
41
42
43
44
45
46
47
48
49
50
51
52
1. R02
53
54

55
56
57
58
59
60
61
1. R02
62
63

64
65
66
67
68
69
1. R02
70
71
1. RC2
72 1
1.H02
1.H02
1.H02



2.H02
1.CO
1.H02
1.HN03
1.R02R
1 .MC03
1.CO *

1.HN03
1.N02 *

1.PAN
1.ROOH
.5H02
1.H02
1.HC03
1.RC03
1.ALD2*

1.HN03
1.N02 *

1.PPN
1.ROOH
.5H02
I.H02
1.PC03
1.HC03*

1.MGLY
1 .MC03*

.5R02R*
.5 HCHO .5
73 .
74 .

75
.37 RC03
76
77
78
79
80
13HCHO
63H02 *

1.HN03*

1.GPAN
1.N02
1.GC03
1.ROOH
.5H02


1.



1.

1.
1.
1.
1.
1.

1.
1.


1.
1.
1.
1.
1.
1.

1.
1.


1.
1.
1.
1.
1.

1.
1.

1.5
PC03
1.87
1.26

.63



OH



CO

CO
H02
R02
RC03
HCHO

MC03
HCHO


HCHO
HCHO
HCHO
N02
PC03
H02

PC03
AL02


ALD2
ALD2
ALD2
N02
HCHO

R02R
ALD2

R02
1.
CO
CO

H02










1.


1.

1.
1.



1.
1.
1.

1.

1.
1.



1.
1.
1.
1.

1.
1.

.5
RC03









CO


H02

RC03
R02R



R02
RC03
RC03

CO

RC03
R02R



R02
RC03
RC03
RC03

R02
RC03

MC03

4
4
1
1
4
3
1
1
1
.43E+03
.43E+03
.OOE 00
.48E+00
.43E+03
.69E+03
.OOE 00
.OOE 00
.33E+04
8.82E-01
1
2
1

3
1

7
4
4
3
2
2
1

3
1

7
4
4
3
2
1

3
1

.48E+01
.36E+04
.OOE 00

.69E+00
.14E+04

.57E+03
.43E+03
.43E+03
.69E+03
.21E-02
.93E+04
.OOE 00

.63E+00
.14E+04

.57E+03
.43E+03
.43E+03
.69E+03
.21E-02
.OOE 00

.39E+02
.OOE 00

1 .46E+03


1.00E 00
.37

1.26

GC03

CO

1.70E+04


8.88E-01


7.57E+03
1.
1.
1.
1.
H02
N02
CO
CO
1.
1.
CO
RC03
1.14E+04
2.21E-02
4.43E+03
1.
R02
4.43E+03
0
0
0
0
0
0
0
0
0
2060
0
-250
0

1427
-180

-180
0
0
0
13542
•252
0

1432
-180

-180
0
0
0
13542
0

1125
0

745

0
0

.
.
.
.
.
.

.
.
.

.
.

.
.

.
.
.
.
f
,
.

f


.
.


.










2058.


-180.
-180.
13542.
0.
0.

-------
THE INPUTS FOR THIS RUN ARE
                                                  TABLE 2-19 (CONTINUED)
GC03
MGLY
1.
MGLY
MGLY
1.
ALK4
.34
ALK7
.36
ALKN
.48
R02N
R02N
R02N
R02N
R202
R202
R202
R202
R02R
R02R
R02R
R02R
ETHE
.22
ETHE
ETHE
1.
ETHE
1.
PRPE
1.
PRPE
.06
PRPE
.2
PRPE
1.
T8UT
TBUT
.12
TBUT
TBUT
1.
TOLU
.4
DIAL
DIAL
1.
RC03
HV
RC03
OH
N03
RC03
OH
ACET
OH
ACET
OH
AL02
NO
H02
R02
RC03
NO
H02
R02
RC03
NO
H02
R02
RC03
OH
ALD2
03
0
R02R
N03
R02
OH
R02
03
OH
0
H02
N03
R202
OH
03
OH
0
N03
R02
OH
DIAL
OH
HV
RC03
81
82

83
84

1.H02
1.MC03*

1 .MC03
1.HN03*

85 . 19HCHO*
.44 MEK
.07
86 .02HCHO*
.88 MEK
87
.18
1.N02 *
.16 HCHO 1.39
88
89
90
91
92
93
94
95
96
97
98
99
100

101
102
1. R02
103

104

105 .
.17 H02
106
.6 R02R
107
1. R02
108
109
.21 H02
110
111

112 .
.84 R02
113
114

1.ALKN
1.ROOH
1.R02
1.RC03
1.N02
1.ROOH
1.R02
1.RC03
1.N02
1.ROOH
.5H02
.5H02
1.R02R*

1.HCHO
1.HCHO*

1.N02 *

1.R02R*

64HCHO*
.13
.6ACET*
.4
1.N02 *

1.R02R
1.ALD2*
.27
1.MEK
1.N02 *

16CRES*
.144
1.PC03
1.H02 *

1.
1.

1.
1.

.31
R02N
.03
R02N
.15
R202

1.
.5
.5




1.

1.
1.
1.

.12
1.

2.

1.

.5
R02R
.4
CO
1.

2.
.15
R02
.4
2.

.16
MGLY
1.
1.

CO
H02

CO
MC03

ALD2
.93
ALD2
.82
MEK
1.39

MEK
H02
H02




H02

R02
RC03
R02

H02
H02

HCHO

HCHO

ALD2
.13
HCHO
.6
HCHO

ALD2
CO
.JO
H02
ALD2

H02
.114
RC03
CO

1.
1.

1.
1.

.17
R02R
.25
R02R
1.05
R02


1.
1.








1.56

.42
1.

1.

1.

.28
R02
.2
R02
1.

1.
.27
HCHO

1.

.84
GLYX

1.

RC03
CO

RC03
CO

RCHO
.6
RCHO
.84
RCHO



MEK
MEK








HCHO

CO
CO

R202

ALD2

CO

ALD2

ALD2

R02
R02R


R202

R02R


MC03

3.69E+03
1.00E 00

2.51E+04
3.69E+00

4.76E+03
R202 1 .6
9.11E+03
R202 1.84
3.00E+03

1.14E+04
4.43E+03
1 .48E+00
4.43E+03
1.14E+04
4.43E+03
1.48E+00
4.43E+03
1.14E+04
4.43E+03
1 .48E+00
4.43E+03
1.26E+04

2.57E-03
1.08E+03

1.62E-01

3.89E+04

1.67E-02

5.88E+03

1.12E+01

9.42E+04
2.96E-01

3.45E+04
5.61E+02

9.14E+03

4.43E+04
1.00E 00

0.
0.

0.
1427.

353.
R02
288.
R02
709.

-180.
0.
0.
0.
-180.
0.
0.
0.
-180.
0.
0.
0.
-411.

2634.
792.

2923.

-504.

2105.

324.

1935.

-549.
1137.

-10.
975.

-322.

0.
0.


-------
                                                                       TABLE 2-19 (CONTINUED)
                    THE  INPUTS FOR THIS RUN ARE
to
 I
XYLE OH
.83 R02
THBZ OH
.83 R02
CRES OH
1. R02
CRES N03
R02P NO
R02P H02
R02P R02
R02P RC03
8ZO N02
8ZO H02
BZO
PHEN OH
1. R02
PHEN N03
NPHE N03
BZN2 N02
BZN2 H02
8ZN2
NRHC
ZENITH
1.
1.0
13.
2.8
U.
25.
15.
6.45E-02
16.
1.26E-03
20.
.19
35.
6.25E-04
42.
6.25E-04
46.
2.33E-03
47.
4.51E-03
52.
2.58E-04
61.
7.26E-04
69.
7.05E-05
71.
115
.17CRES*
.65 DIAL .316
116
.17CRES*
.49 DIAL .86
117

118
119
120
121
122
123
124
125
126

127
128
129
130
131
132
17.
1.0
1.0
2.3
3.3
20.
30.
5.52E-02
7.43E-02
4.56E-03
5.98E-04
.20
.18
9.08E-04
5.12E-04
9.08E-04
5.12E-04
3.65E-03
1.81E-03
5.59E-03
3.97E-03
5.87E-04
1.63E-04
1.19E-03
5.53E-04
1.34E-04
4.98E-05
1.91E-04
.2MGLY*

1.HN03
1.NPHE
1.ROOH
.5H02
.5H02
1.NPHE
1.PHEN
1.PHEN
.2GLYX*

1 . HW03
1 . HN03

1.NPHE
1.NPHE
1.NRHC

1.0
1.0
2.3
4.1
20.
36.
5.53E-02
8.90E-02
4.45E-03
2.80E-04
.20
.18
9.03E-04
4.31E-04
9.03E-04
4.31E-04
3.62E-03
1.41E-03
5.57E-03
3.57E-03
5.79E-04
1.01E-04
1.18E-03
4.27E-04
1.32E-04
3.55E-05
1.89E-04
.17 H02
UGLY .095
.17 H02
MGLY
.15 R02P

1. BZO


1. R02
1. RC03



.15 R02P

1. BZO
1. BZN2





1.0
1.0
2.3
2.8
21.
26.
5.56E-02
6.60E-02
4.12E-03
1.54E-04
.20
.19
8.82E-04
3.83E-04
8.82E-04
3.83E-04
3.53E-03
1.10E-03
5.50E-03
3.43E-03
5.51E-04
5.98E-05
1.14E-03
3.31E-04
1.27E-04
2.49E-05
1.82E-04
.83 R02R
GLYX
.83 R02R

.85 R02R









.85 R02R








1.0

2.3

21.

5.61E-02 5

3.56E-03 2

.20

8.45E-04 7

8.45E-04 7

3.36E-03 3

5.38E-03 5

5.01E-04 4

1.08E-03 9

1.18E-04 1

1.69E-04 1
3.62E+04 -116

9.16E+04 0

5.91E+04 0

3.25E+04 0
1.14E+04 -180
4.43E+03 0
1.48E+00 0
4.43E+03 0
2.22E+04 0
4.43E+03 0
6.00E-02 0
4.14E+04 0

5.62E+03 0
5.62E+03 0
2.22E+04 0
4.43E+03 0
6.00E-02 0
1.00E-10 0

1.0 1.0

2.4 2.6

22. 23.

.71E-02 5.99E-02

.86E-03 2.06E-03

.19 .19

.91E-04 7.18E-04

.91E-04 7.18E-04

-11E-03 2.77E-03

.19E-03 4.91E-03

.36E-04 3.53E-04

.94E-04 8.75E-04

.06E-04 8.97E-05

.51E-04 1.28E-04

-------
                                                                      TABLE 2-19 (CONTINUED)



                    THE  INPUTS  FOR THIS  RUN  ARE
 I
£>
00
1.01E-04
73.
8.97E-03
82.
1.98E-02
114.
5.25E-02
PLAC
7.11E-05
7.79E-03
9.88E-03
1.72E-02
2.17E-02
6.38E-02
4.70E-02
34.057
5.07E-05
7.81E-03
1.09E-02
1.72E-02
2.37E-02
6.36E-02
4.29E-02
118.24
3.56E-05
7.87E-03
9.73E-03
1.74E-02
2.14E-02
6.29E-02
4.27E-02
8.0
7.97E-03

1.76E-02

6.15E-02

1986.
8.17E-03

1.80E-02

5.95E-02

6.0
8.46E-03

1.87E-02

5.66E-02

21.
LOS ANGELES, CA
DILU
REAC
.210
.040
INIT
CO
1.00
EMIS
.25
TRAN
.001
.040
.050
.040
SPEC
250.
13.
.280
.030
2.
HONO
.0005
-4.
.167

.210
.020
.210
.020
2.
1500.
.25
.030
.020



.15
.167
.080
.180
.050
.180
.050

800.

.060
.000



.10
.083
-13.
.015
.030
.015
.030

1400.

.040
.000



.10

-13.
.030
.000
.030
.000



.160
.070



.05


.005
.000
.005
.000



.060







.070
.350
.070
.350

03 N02
CALC
2.00
0.20
1.




-------
                                                                     TABLE 3-19  (CONTINUED)
                    THE REACTIONS
                                                                                                                       RATE CONSTANT  ACT. ENERGY(K)
sj
 I
VD
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
N02
0
0
0
NO
N02
NO
NO
N02
N205
N205
N02
N03
N03
03
03
0*SO
0*SD
NO
MONO
N02
N02
HN03
CO
03
NO
N02
HN04
HN04
03
H02
H02
N03
N03
H202
H202
R02
RC03
RC03
R02
RC03
ROOM
R02
R02
RC03
HCHO
HCHO
HCHO
HCHO
HCHO


4
4
4-
4
4
4
4


4






4


4
4
4
4-
4
4

4
4
4
•4
4
4

4
4
4
4
4
4

4
4
4


4
4
4


N02
N02
03
03
N03
NO
N03


N03






OH


OH
OH
OH
OH
H02
H02

OH
H02
H02
H02
H02
H02

OH
NO
NO
N02
H02
H02

R02
RC03
RC03


OH
N03
H02
NO
03
NO
N03
N02
N03
N02
N02
N205
N02
HN03
NO
NO
N02
0
0*SD
OH
0
HONO
NO
HONO
HN03
N03
H02
H02
N02
HN04
N02
N02
OH
H202
H202
HN03
HN03
OH
H02
NO
NO
N02
H02
H02
H02
                                                                      2 H02   +
                                                                        CO
                                                                        H02   *
                                                                        HN03  +
                                                                        R02R  +
                                                                                     N03

                                                                                     N02

                                                                                     0
                                                                                     OH
                                                                                     N02
OH

H02
             HN03
                                                                                     OH
             CO

             CO
             H02
             R02
             CO
1.000E+00
4.870E+07
1.370E+04
3.290E+03
2.680E+01
4.770E-02
2.750E+04
1.500E-04
1.710E+03
2.080E+00
3.000E-02
5.980E-01
1.000E+00
1.000E+00
1.000E+00
1.000E+00
6.500E+09
4.320E+10
9.750E+03
.OOCE+00
.170E-04
.680E+04
.890E+02
3.220E+02
.OOOE+02
.220E4Q4
2.020E+03
4.930E+00
5.910E+03
2.960E+00
4.460E+03
5.080E+03
4.460E+03
5.080E+03
1.000E+00
2.450E403
1.140E+04
1.140E+04
7.570E+03
4.430E+03
4.430E+03
1.000E+00
1 .480E400
4.430E+03
3.690E+03
1.000E+00
1.000E+00
1.330E404
8.820E-01
1.480E+01
O.OOOE-01
-1.282E+03
O.OOOE-01
•8.940E+02
1 .370E+03
2.45CE+03
-2.520E+02
-5.290E+02
-2.730E+02
1.138E+04
O.OOOE-01
1.229E+03
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
-8.330E+02
O.OOOE-01
O.OOOE-01
-7.370E+02
•7.780E+02
O.OOOE-01
9.420E+02
-2.400E+02
-7.730E402
1.010E+04
O.OOOE-01
5.790E+02
-7.710E+02
-2.971E+03
-7.710E+02
-2.971E+03
O.OOOE-01
1.870E+02
-1.800E+02
-1.800E+02
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
2.060E+03
O.OOOE-01

-------
                                                                        TABLE  2-19 (CONTINUED)
                      THE REACTIONS
                                                                                                                          RATE  CONSTANT   ACT.  ENERGY(K)
NJ
 I
Ul
O
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
ALD2 +
AL02
AL02 +
MC03 +
MC03 +
MC03 +
MC03 +
MC03 +
PAN
RCHO +
RCHO
RCHO +
PC03 +
PC03 +
PC03 +
PC03 +
PC03 +
PPN
ACET
ACET +
MEK
OH

N03
NO
N02
H02
R02
RC03

OH

N03
NO
N02
H02
R02
RC03


OH

72

73
74

75

76
77
78
79
80
81
82
83
84
85
                       86
                       87

                       88
                       89
MEK   +

GLYX
GLYX  +

GLYX  +

GC03  +
GC03  +
GPAN
GC03  +
GC03  +
GC03  +
MGLY
UGLY  +
MGLY  +
ALK4  +
                                 ALK7
          ALKN
          R02N
          R02N
OH



OH

N03

N02
NO

H02
R02
RC03

OH
N03
OH



OH



OH

NO
H02
4




0.5




•+•




0.5



4


4
1.5
+ 0.5
0.13
0.63

+ 0.37




0.5




0.19
+ 0.44
+ 1.6
. 2
+ 0.88
+ 1.84

+ 0.16


MC03
CO
R02
HN03
N02
PAN
ROOH
H02
H02
MC03
RC03
AL02
R02
HN03
N02
PPN
ROOH
H02
H02
PC03
MC03
R02
MGLY
HC03
R02
R02R
HCHO
HCHO
H02
HN03
RC03
GPAN
N02
GC03
ROOH
H02
H02
MC03
HC03
HN03
HCHO
MEK
R02
HCHO
MEK
R02
N02
HCHO
ALKN
ROOH
4
4
4
4

4
4
4
4
4
4

4
4

4
4
4
4
4

4
4

4
4
4
4
4


4
4
4
4
4
4
4
4
4
4

4
4

4
4

4























1.5
0.5
1.87
1.26
0.63










0.31
0.07

. 3
0.18

0.15
1.39


RC03
HCHO
MC03
HCHO

HCHO
HCHO
HCHO
N02
PC03
H02

PC03
AL02

AL02
ALD2
AL02
N02
HCHO

R02R
ALD2

R02
PC03
CO
CO
H02


H02
N02
CO
CO
CO
H02
CO
MC03
ALD2
R02N

ALD2
R02N

MEK
R202

MEK
+ H02
+ RC03
+ R02R


+ R02
+ RC03
+ RC03

+ CO

+ RC03
+ R02R


+ R02
+ RC03
+ RC03
+ RC03

+ R02
+ RC03

+ 0.5 MC03
+ RC03

+0.37 GC03
+ 1.26 CO


+ CO
+ RC03

+ R02
+ RC03
+ CO
+ RC03
+ CO
+ 0.17 RCHO
+0.93 R02R

+0.25 RCHO
+0.82 R02R

+ 1. 5 RCHO
+ 1.39 R02


+ R02R

+ R02


2.360E+04
1. OOOE+00
3.
1.
7.
4.
690E+00
140E+04
570E+03
430E+03
4.430E+03



+ R02R


+ R02





+ R02R


+ R02R

+ 0.5 ALD2


+0.37 RC03
+0.37 GC03







+ RC03

+ RC03
+0.34 ACET
+0.60 R202

+0.36 ACET
+0.84 R202

+ 0.48 ALD2



3.
2.
2.
690E+03
210E-02
930E+04
1 .OOOE+00

3.
1.
7.
4.
4.
3.
2.
1.

3.
1.

1.

1.
1.
8.

7.
1.
2.
4.
4.
3.
1.
2.
3.
4.


9.


3.

1.
4.

630E+00
140E+04
570E+03
430E+03
430E+03
690E+03
210E-02
OOOE+00

390E+02
OOOE+00

460E+03

OOOE+00
700E+04
880E-01

570E+03
140E+04
210E-02
430E+03
430E+03
690E+03
OOOE+00
510E+04
690E+00
760E+03


110E+03


OOOE+03

140E+04
430E+03
-2.
0.
1.
-1.
-1.
0.
0.
0.
1.
-2.
0.

1.
-1.
-1.
0.
0.
0.
1.
0.

1.
0.

7.

0.
0.
2.

-1.
-1.
1.
0.
0.
0.
0.
0.
500E+02
OOOE-01
427E+03
800E+02
800E+02
OOOE-01
OOOE-01
OOOE-01
354E+04
520E+02
OOOE-01

432E+03
800E+02
800E+02
OOOE-01
OOOE-01
OOOE-01
354E+04
OOOE-01

125E+03
OOOE-01

450E+02

OOOE-01
OOOE-01
058E+03

800E+02
800E+02
354E+04
OOOE-01
OOOE-01
OOOE-01
OOOE-01
OOOE-01
1.427E+03
3.


2.


7.

•1.
0.
530E+02


880E+02


090E+02

800E+02
OOOE-01

-------
                                                                      TABLE 2-19 (CONTINUED)
                     THE  REACTIONS
                                                                                                                       RATE CONSTANT  ACT.  ENERGY(K)
 I
U!
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
R02N
R02N
R202
R202
R202
R202
R02R
R02R
R02R
R02R
ETHE
ETHE
ETHE
ETHE
PRPE
PRPE
PRPE
PRPE
TBUT
TBUT
TBUT
TBUT
TOLU
DIAL
DIAL
XYLE
TMBZ
CRES
CRES
R02P
R02P
R02P
R02P
BZO
BZO
BZO
PHEN
PHEN
NPHE
BZN2
BZN2
8ZN2
NRHC
4
4
+
4
4
4
+
4
+
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4

4
4
4
4
4
+
4
4
4
4

4
4
+
4-
4


R02
RC03
NO
H02
R02
RC03
NO
H02
R02
RC03
OH
03
0
N03
OH
03
0
N03
OH
03
0
N03
OH
OH

OH
OH
OH
N03
NO
H02
R02
RC03
N02
H02

OH
N03
N03
N02
H02


0.5
0.5



4


0.64
4 0.17
0.6
+ 0.6

4


+ 0.21


0.16
+ 0.84


0.17
+ 0.65
0.17
+ 0.49
0.2



0.5
0.5



0.2






R02
RC03
N02
ROOK
R02
RC03
N02
ROOK
H02
H02
R02R
HCHO
HCHO
R02
N02
R02R
HCHO
H02
ACET
R02R
N02
R02
R02R
ALD2
H02
MEK
N02
CRES
R02
PC03
H02
CRES
DIAL
CRES
DIAL
MGLY
HN03
NPHE
ROOM
H02
H02
NPHE
PHEN
PHEN
GLYX
HN03
HN03

NPHE
NPHE
NRHC
4
+
+
4
4
4
+
4

+
4-
4
4
4
4
4-

•f
4-
4
4
+
4
0.5
0.5


0.12


2

0.5
0.13
0.4
0.4


2
0.15
0.27
0.4
2
0.16
+0.144
4
4-
4


0.17
+0.316
4
4
4
4


+
4



4
4
4




0.17
0.86
0.15








0.15






H02
H02
H02
R02
RC03
R02
H02
H02

HCHO
HCHO
ALD2
R02R
HCHO
CO
HCHO

ALD2
CO
R02
H02
ALD2
H02
MGLY
RC03
CO
H02
MGLY
H02
MGLY
R02P
BZO


R02
RC03



R02P
BZO
BZN2




4
4

4
4
4

4
4
4
4
4
4
4

4
4
4

4
4


1.56
0.42




0.28
0.13
0.2
0.6



0.27
0.3


0.84
+0.114

4
4
4
4

4








4








0.83
. 95
0.83

0.85








0.85






MEK
MEK

HCHO
CO
CO

R202
ALD2
CO
R02
ALD2
R02
ALD2

R02
R02R
HCHO

R202
R02R
GLYX

MC03
R02R
GLYX
R02R

R02R








R02R








+ 0.22 ALD2

+ R02R

+ R02
+ R02
+ . 6 OH

+ 0.2 H02

+ R202


+ 0.12 OH


+ R02
+ 0.4 DIAL


+ RC03
+ 0.83 R02

+ 0.83 R02

+ R02








+ R02






1.
4.
1.
4.
1.
4.
1.
4.
1.
4.
1.
2.
1.

1.
3.
1.

5.

1.

9.
2.

3.
5.
9.

4.
1.
3.

9.

5.
3.
1.
4.
1.
4.
2.
4.
6.
4.
5.
5.
2.
4.
6.
1.
480E+00
430E+03
140E+04
430E+03
480E+00
430E+03
140E+04
430E+03
480E+00
430E+03
260E+04
570E-03
080E+03

620E-01
890E+04
670E-02

880E+03

120E+01

420E+04
960E-01

450E+04
610E+02
140E+03

430E+04
OOOE+00
620E+04

160E+04

910E+04
250E+04
140E+04
430E+03
480E+00
430E+03
220E+04
430E+03
OOOE-02
140E+04
620E+03
620E+03
220E+04
430E+03
OOOE-02
OOOE-10
O.OOOE-01
O.OOOE-01
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
-4.110E+02
2.634E+03
7.920E+02

2.923E+03
-5.040E+02
2.105E+03

3.240E+02

1 .935E+03

-5.490E+02
1.137E+03

-1.000E+01
9.750E+02
•3.220E+02

O.OOOE-01
O.OOOE-01
-1.160E+02

O.OOOE-01

O.OOOE-01
O.OOOE-01
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01

-------
                                         TABLE 2-19 (CONTINUED)


                                THE FOLLOWING PHOTOLYSIS RATE CONSTANTS ARE USED

REACTION   SPECIES                                           ZENITH ANGLE (DEC)
  N0.                   0        10        20        30        40        50        60        70        78        86



    1        N02    6.00E-01  5.95E-01  5.86E-01  5.64E-01  5.32E-01  4.85E-01  4.09E-01  2.88E-01  1.55E-01   3.49E-02

   13        N03    1.38E+00  1.37E+00  1.35E+00  1.30E+00  1.28E+00  1.26E+00  1.14E+00  9.51E-01  6.36E-01   9.77E-02

   14        H03    1.20E+01  1.19E+01  1.23E+01  1.18E+01  1.17E+01  1.12E+01  1.02E+01  8.65E+00  5.59E+00  9.07E-01

   15        03     3.31E-02  3.29E-02  3.26E-02  3.16E-02  3.04E-02  2.91E-02  2.64E-02  2.14E-02  1.38E-02  2.30E-03

   16        03     2.74E-03  2.65E-0*  2.41E-03  2.01E-03  1.52E-03  9.99E-04  5.15E-04  1.72E-04  4.35E-05  5.37E-06

   20        HONO   1.20E-01  1.19E-01  1.17E-01  1.13E-01  1.01E-01  9.22E-02  7.77E-02  5.19E-02  2.79E-02  6.63E-03

   35        H202   5.45E-04  5.37E-04  5.16E-04  4.77E-04  4.21E-04  3.48E-04  2.55E-04  1.48E-04  6.69E-05  1.34E-05

   42        ROOH   5.45E-04  5.37E-04  5.16E-04  4.77E-04  4.21E-04  3.48E-04  2.55E-04  1.48E-04  6.69E-05  1.34E-05

   46        HCHO   2.19E-03  2.15E-03  2.07E-03  1.90E-03  1.65E-03  1.34E-03  9.52E-04  5.22E-04  2.19E-OA  3.84E-05

   47        HCHO   3.35E-03  3.32E-03  3.22E-03  3.04E-03  2.76E-03  2.38E-03  1.84E-03  1.14E-03  5.54E-04  1.20E-04

   52        AL02   3.52E-04  3.45E-04  3.23E-04  2.83E-04  2.32E-04  1.71E-04  1.05E-04  4.70E-05  1.57E-05  2.09E-06

   61        RCHO   7.14E-04  7.02E-04  6.68E-04  6.09E-04  5.29E-04  4.24E-04  2.97E-04  1.59E-04  6.63E-05  1.16E-05

   69        ACET   8.04E-05  7.86E-05  7.44E-05  6.66E-05  5.64E-05  4.35E-05  2.88E-05  1.44E-05  5.51E-06  8.69E-07

   71        HEK    1.15E-04  1.12E-04  1.07E-04  9.53E-05  8.03E-05  6.21E-05  4.13E-05  2.05E-05  7.87E-06  1.24E-06

   73        GLYX   4.67E-03  4.65E-03  4.61E-03  4.50E-03  4.34E-03  4.10E-03  3.67E-03  2.85E-03  1.69E-03  3.40E-04

   82        MGLY   1.03E-02  1.02E-02  1.02E-02  9.93E-03  9.57E-03  9.07E-03  8.09E-03  6.25E-03  3.68E-03  7.47E-04

   114        DIAL   3.83E-02  3.79E-02  3.68E-02  3.47E-02  3.16E-02  2.75E-02  2.15E-02  1.35E-02  6.66E-03  1.49E-03

-------
                                                                        TABLE 2-19 (CONTINUED)
                                                                   TEST PROBLEM #3 • OZIPM "CALC" RUM - 131 REACTION MECHANISM


                                                             PHOTOLYTIC RATE CONSTANTS CALCULATED FOR

                                                                      LOS ANGELES, CA

                                                             LATITUDE     34.057
                                                             LONGITUDE   118.240
                                                             TIME ZONE    8.0
                                                             DATE         6     21   1986
                                                             TIME         800   TO   1800     LOCAL DAYLIGHT TIME


                                                             DILUTION DETERMINED  FROM THE FOLLOWING
                                                             INVERSION HEIGHTS     INITIAL   250.     FINAL      1500.
                                                             TIMING                START     800.     STOP       HOO.

NJ
ui                                                           MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR)
U)
                                                             TIME       800     900    1000    1100    1200    1300    HOO
                                                             HEIGHT     250.0   482.5   774.7  1048.7  1251.5  1394.8  1500.0

                                                             REACTIVITY
                                                             EMISSIONS       ALK4 FRACTION   .210   ALK7 FRACTION  .280   ETHE FRACTION  .030
                                                             EMISSIONS       PRPE FRACTION   .060   TBUT FRACTION  .040   TOLU FRACTION  .160
                                                             EMISSIONS       XYLE FRACTION   .060   TMBZ FRACTION  .040   HCHO FRACTION  .030
                                                             EMISSIONS       ALD2 FRACTION   .020   RCHO FRACTION  .000   MEK  FRACTION  .000

                                                             EMISSIONS       NRHC FRACTION   .070

-------
                                                                        TABLE  2-19  (CONTINUED)

                                                            SURFACE  LATER   ALK4 FRACTION   .210    ALK7 FRACTION  .180  ETHE  FRACTION   .015
                                                            SURFACE  LAYER   PRPE FRACTION   .030    TBUT FRACTION  .005  TOLU  FRACTION   .070
                                                            SURFACE  LAYER   XYLE FRACTION   .040    TMBZ FRACTION  .020  HCHO  FRACTION   .050
                                                            SURFACE  LAYER   ALD2 FRACTION   .030    RCHO FRACTION  .000  MEK   FRACTION   .000

                                                            SURFACE  LAYER   NRHC FRACTION   .350
                                                            ALOFT           ALK4 FRACTION   .210    ALK7 FRACTION  .180  ETHE  FRACTION   .015
                                                            ALOFT           PRPE FRACTION   .030    TBUT FRACTION  .005  TOLU  FRACTION   .070
                                                            ALOFT           XYLE FRACTION   .040    TMBZ FRACTION  .020  HCHO  FRACTION   .050
                                                            ALOFT           AL02 FRACTION   .030    RCHO FRACTION  .000  MEK   FRACTION   .OOP

                                                            ALOFT           NRHC FRACTION   .350
                                                            N02/NOX         .250



                                                            TRANSPORTED CONCENTRATIONS
                                                            SURFACE  LAYER         OZONE     .000       HYDROCARBON    .001    NOX       .000 PPH
KJ
ui                                                          SURFACE  LAYER         CO      1.000       HONO           .001
.fc.
                                                            ALOFT                 OZONE     .080       HYDROCARBON    .050    NOX       .000 PPM


                                                            CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF  THE  INITIAL PRECURSORS)
                                                            SPECIES     HOUR          1234

                                                              VOC     FRACTION      .150  .100   .100   .050
                                                              NOX     FRACTION      .250  .167   .167   .083

-------
                                                  TABLE 2-19 (CONTINUED)




                                                   TEST PROBLEM #3 - OZIPM "CALC" RUN - 131 REACTION MECHANISM
INITIAL CONCENTRATIONS




               CO          MONO




            1.000E+00   5.000E-04




THE ERROR TOLERANCE IS  3.000E-03




THE TEMPERATURE USED IS  3.030E+02




THE MIXING HEIGHT IS  2.50E+02




THE RATE CONSTANTS USED WERE
3.661E-01
3.000E-02
1.170E-04
4.274E+03
4.430E+03
NJ 2.328E+04
l
S 2.402E-04
3.248E-05
3.690E+03
4.430E+03
2.974E-03
5.921E+02
1 .480E+00
6.000E-02
THE PHOTOLYSIS
1
47
THE PHOTOLYTIC
3.661E-
1.575E-
4.536E+07
6.401E-01
1.613E+04
4.309E+03
2.123E-04
7.983E-05
3.930E+00
1.521E+03
7.459E-03
1.129E+04
1.128E+03
8.978E+03
4.430E+03
1.000E-10
REACTIONS ARE
13
52
RATE CONSTANTS
01 1.059E+00
03 7.983E-05
1.370E+04
1.059E+00
1.810E+02
4.274E+03
1.480E+00
3.993E+00
1.129E+04
3.381E-03
2.510E+04
4.430E+03
1.905E-01
4.430E+04
2.220E+04


14
61
ARE
9.614E+00
2.402E-04
3.131E+03
9.614E+00
3.220E+02
4.309E+03
4.430E+03
1.129E+04
7.495E+03
1.700E+04
3.993E+00
1.480E+00
3.783E+04
1.845E-02
4.430E+03


15
69
2.437E-02
2.269E-05
2.891E+01
2.437E-02
1.054E+02
2.123E-04
3.690E+03
7.495E+03
4.430E+03
9.952E-01
4.854E+03
4.430E+03
1.876E-02
3.597E+04
6.000E-02


16
71
3.523E
3.248E
5.463E-02
3.523E-04
1.204E+04
2.476E+03
7.771E-04
4.430E+03
4.430E+03
7.495E+03
9.256E+03
1.129E+04
5.986E+03
9.160E+04
4.140E+04


20
73
•04 6.815E
•05 3.381E
2.712E+04
6.500E+09
1.935E+03
1.129E+04
1.575E-03
4.430E+03
3.690E+03
1.129E+04
3.120E+03
4.430E+03
1.247E+01
5.910E+04
5.620E+03


35
82
-02 2.123E-04
•03 7.459E-03
1.457E-04
4.320E+10
8.626E+00
1.129E+04
1 .330E+04
3.690E+03
4.678E-02
4.678E-02
1.129E+04
1.480E+00
9.138E+04
3.250E+04
5.620E+03


42
114
2.123E-04
1.845E-02
1.684E+03
9.310E+03
5.910E+03
7.495E+03
9.886E-01
4.678E-02
2.269E-05
4.430E+03
4.430E+03
4.430E+03
3.152E-01
1.129E+04
2.220E+04


46

7.771E
3.906E+00
6.815E-02
3.056E+00
4.430E+03
1.480E+01
2.889E+04
3.608E+02
4.430E+03
1.480E+00
1.232E+04
3.448E+04
4.430E+03
4.430E+03




•04

-------
                                                                      TABLE 2-19  (CONTINUED)
                              TIME
                             (LOT )
 NHOC
TOTAL
                              800.    2.00100
  NMOC/
   NOX

10.00501
 NOX
TOTAL

.20000
  N02
FRACTION

 .25000
   03
(INSTANT)

  .00000
   N02
(INSTANT)

  .05000
NJ
 I
l/l
CT>
TIME N02 NO 0 03 N03
INTERVAL CO H02 HN04 H202 R02
HC03 PAN RCHO PC03 PPN
GPAN ALK4 R02N R202 ALK7
CRES DIAL XYLE TMBZ R02P
8.000E+02 5.000E-02 1.500E-01 O.OOOE-01 O.OOOE-01 O.OOOE-01
1.000E-10 1.000E+00 O.OOOE-01 O.OOOE-01 O.OOOE-01 O.OOOE-01
O.OOOE-01 O.OOOE-01 O.OOOE-01 O.OOOE-01 O.OOOE-01
O.OOOE-01 9.338E-02 O.OOOE-01 O.OOOE-01 8.003E-02
O.OOOE-01 O.OOOE-01 1.500E-02 8.891E-03 O.OOOE-01
NET RATES -1.886E-02 1.736E-02 1.831E-02 9.431E-04 O.OOOE-01
•1.165E-02 9.492E-05 O.OOOE-01 O.OOOE-01 1.598E-06
O.OOOE-01 O.OOOE-01 O.OOOE-01 O.OOOE-01 O.OOOE-01
O.OOOE-01 -8.400E-04 O.OOOE-01 O.OOOE-01 -7.282E-04
O.OOOE-01 O.OOOE-01 -1.364E-04 -8.128E-05 O.OOOE-01
THE REACTION RATES ARE
1.83E-02 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 3.28E-06
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 3.41E-05 5.85E-06 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 4.67E-05 9.46E-05 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 C.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O-OOE-01 O.OOE-01
O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 O.OOE-01 1.40E-11
THE PHOTOLYTIC RATE CONSTANTS ARE
3.661E-01 1.059E+00 9.614E+00 2.437E-02 3.523E-04
1.575E-03 7.983E-05 2.402E-04 2.269E-05 3.248E-05
THE CURRENT MIXING HEIGHT IS 250.00
THE CURRENT TEMPERATURE IS 303.00
THE CURRENT ZENITH ANGLE IS 64.10
N205
RC03
ACET
ALKN
8ZO
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
6.815E-02
3.381E-03
HN03
ROOH
MGLY
ETHE
NPHE
O.OOOE-01 0.
O.OOOE-01 6.
O.OOOE-01 0.
3.001E-02 4.
O.OOOE-01 0.
5.850E-06 0.
O.OOOE-01 -6.
O.OOOE-01 0.
-2.743E-04 -3.
O.OOOE-01 0.
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
1.60E-06 O.OOE-01
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
O.OOE-01 O.OOE-01
2.123E-04
7.459E-03
0*SD
HCHO
MEK
PRPE
PHEN
OOOE-01
005E-02
OOOE-01
001E-02
OOOE-01
OOOE-01
681E-04
OOOE-01
658E-04
OOOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
O.OOE-01
2.123E-04
1.845E-02
OH
R02R
GLYX
TBUT
BZN2
O.OOOE-01 5.
O.OOOE-01 2.
O.OOOE-01 0.
2.000E-02 4.
O.OOOE-01 1.
3.408E-05 -3.
1.598E-06 -1.
O.OOOE-01 0.
-1.851E-04 -4.
O.OOOE-01 -1.
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
O.OOE-01 O.OOE
7.771E-04
HONO
ALD2
GC03
TOLU
NRHC
OOOE-04
002E-02
OOOE-01
572E-02
403E-01
412E-05
787E-04
OOOE-01
189E-04
098E-03
-01
-01
-01
•01
-01
-01
-01
-01
-01

-------
                                                                        TABLE 2-19 (CONTINUED)
                                TIME
                               (LOT )

                                900.
  NMOC
 TOTAL

1.12006
 NMOC/
  NOX

9.60915
 NOX
TOTAL

.11656
  N02
FRACTION

 .72542
   03
(INSTANT)

  .04239
   N02
(INSTANT)

  .08456
NJ
 I
TIME N02 NO 0
INTERVAL CO H02 HN04
MC03 PAN RCHO
GPAN ALK4 R02N
CRES DIAL XYLE
9.000E+02 8.456E-02 3.201E-02 9.147E-10
1.000E+01 5.201E-01 2.134E-06 4.022E-05
2.663E-07 2.007E-03 9.809E-04
3.225E-06 5.407E-02 3.931E-08
7.682E-04 1.559E-03 6.905E-03
NET RATES -2.606E-04 -8.199E-04 -1.678E-04
-4.658E-03 -1.265E-06 1.821E-06
3.223E-08 5.578E-05 8.974E-06
1.153E-07 -4.338E-04 4.060E-08
•8.611E-07 -9.007E-06 -8.563E-05
THE REACTION RATES ARE
4.01E-02 4.15E-02 1.06E-06 2.42E-07 3.92E-02 1.
1.22E-03 3.84E-05 5.14E-06 3.42E-05 4.58E-05 6.
3.65E-08 2.76E-07 1.95E-08 1.96E-08 1.92E-09 1.
4.20E-12 2.17E-09 3.11E-10 5.08E-05 9.12E-05 8.
1.99E-09 2.85E-10 9.39E-05 4.36E-06 3.95E-07 8.
2.06E-07 8.25E-07 1.33E-06 8.57E-07 6.86E-11 2.
4.04E-05 6.34E-05 3.25E-07 1.42E-05 3.72E-10 9.
1.83E-09 3.08E-05 2.05E-06 1.68E-08 6.51E-10 1.
1.06E-05 4.HE-05 3.82E-05 3.87E-05 6.98E-06 5.
3.03E-12 1.25E-07 1.23E-07 6.21E-13 3.94E-12 9.
THE PHOTOLYTIC RATE CONSTANTS ARE
4.739E-01 1.250E+00 1.103E+01 2
2.298E-03 1.595E-04 4.031E-04 4
THE CURRENT NIXING HEIGHT IS 482.50
THE CURRENT TEMPERATURE IS 303.00
THE CURRENT ZENITH ANGLE IS 51.79
03 N03
H202 R02
PC03 PPN
R202 ALK7
TMBZ R02P
4.239E-02 2.103E-07
7.164E-07 1.685E-06
2.355E-08 1.730E-04
2.167E-07 4.456E-02
2.745E-03 2.898E-09
1.097E-03 4.385E-06
3.176E-08 -4.447E-07
4.528E-08 5.190E-06
2.327E-07 -3.905E-04
-5.432E-05 9.137E-11
96E-04 1.82E-04 1.49E-07
61E-05 9.89E-06 2.10E-04
93E-09 2.39E-10 2.73E-10
11E-05 8.25E-09 1.25E-06
10E-10 8.51E-06 1.49E-05
97E-07 1.69E-07 1.51E-07
80E-14 5.05E-11 7.83E-05
03E-04 1.41E-05 9.71E-08
25E-06 1.05E-06 2.74E-11
10E-12
.875E-02 9.066E-04
.097E-05 5.851E-05
N205
RC03
ACET
ALKN
BZO
7.461E-06
2.903E-07
1.754E-03
6.780E-04
2.808E-09
5.097E-07
7.953E-08
1.976E-05
7.425E-06
-2.166E-08
2.99E-05 2
2.21E-07 2
6.09E-04 1
1.00E-04 4
2.23E-10 1
4.43E-12 3
2.05E-09 5
4.65E-08 6
7.23E-15 3
9.032E-02
4.045E-03
HN03 0*SO
ROOH HCHO
MGLY MEK
ETHE PRPE
NPHE PHEN
7.925E-03 7.907E-16
3.497E-07 3.968E-02
2.247E-03 3.528E-03
1.624E-02 1.773E-02
1.057E-04 2.561E-09
1.498E-04 -8.626E-07
1.523E-08 -2.244E-04
1.728E-06 3.916E-05
-1.520E-04 -2.390E-04
5.187E-06 1.513E-10
.91E-05 2.24E-07 1.14E-08
.58E-05 6.87E-07 8.22E-04
.05E-04 1.84E-04 1.59E-08
.47E-06 2.35E-08 9.62E-05
.76E-10 2.52E-11 8.09E-06
.50E-12 5.02E-13 2.01E-05
.40E-13 2.79E-10 5.15E-04
.16E-05 5.86E-C5 1.38E-07
.73E-12 5.27E-06 2.65E-11
3.331E-04 3.331E-04
8.943E-03 2.652E-02
OH HONO
R02R ALD2
GLYX GC03
TBUT TOLU
BZN2 NRHC
1.537E-07 7.324E-04
1.426E-06 2.802E-02
3.279E-04 4.684E-10
4.385E-03 2.540E-02
6.566E-11 9.101E-02
-6.792E-07 -1.741E-05
•7.183E-07 -1.900E-05
2.324E-06 1.913E-09
•1.408E-04 -2.236E-04
1.702E-09 -5.511E-04
2.63E-07 2.32E-06
3.49E-04 3.47E-04
2.74E-09 1.17E-10
1.69E-04 2.52E-09
7.19E-08 9.73E-08
8.67E-06 1.89E-09
1.35E-08 3.56E-12
5.46E-07 3.51E-05
1.68E-10 1.63E-11
1.279E-03

-------
                               TIME
                              (LOT  )

                              1000.
 NHOC
TOTAL

.72683
  NMOC/
   NOX

10.51088
 NOX
TOTAL

.06915
  N02
FRACTION

 .84094
   03
(INSTANT)

  .09256
   N02
(INSTANT)

  .05815
NJ
 I
Ul
CD
TIME N02 NO
INTERVAL CO H02
MC03 PAN
GPAN ALK4
CRES DIAL
1.000E+03 5.815E-02 1.100E-02
1.000E+01 3.401E-01 4.334E-06
6.779E-07 4.803E-03
1.108E-05 3.619E-02
3.953E-04 9.141E-04
NET RATES -9.622E-04 4.023E-04
-1.911E-03 4.975E-06
1.116E-06 4.018E-05
1.547E-07 -1.982E-04
-7.484E-06 -8.788E-06
THE REACTION RATES ARE
3.11E-02 3.40E-02 5.97E-07 1.36E-07
2.82E-03 1.44E-04 1.88E-05 1.25E-04
6.21E-08 1.23E-06 8.03E-08 8.10E-08
1.48E-11 1.04E-08 2.04E-09 4.88E-05
9.51E-09 1.86E-09 2.25E-04 6.86E-06
4.20E-07 1.46E-06 1.65E-06 1.20E-06
3.27E-05 4.91E-05 5.74E-07 1.09E-05
8.51E-09 2.29E-05 2.74E-06 8.43E-09
7.54E-06 2.91E-05 2.36E-05 1.53E-05
9.94E-11 2.64E-06 2.71E-06 4.03E-11
THE PHOTOLYTIC RATE CONSTANTS ARE
5.340E-01 1.277E+00 1.
2.779E-03 2.352E-04 5.
THE CURRENT MIXING HEIGHT IS 774
THE CURRENT TEMPERATURE IS 303
THE CURRENT ZENITH ANGLE IS 39
0
HN04
RCHO
R02N
XYLE
7.493E-10
5.644E-05
1.274E-03
8.747E-08
3.523E-03
1.470E-05
4.852E-07
2.786E-06
2.722E-07
•3.638E-05
2.94E-02 2.
1.91E-05 2.
1.67E-08 1.
8.12E-05 7.
6.81E-07 4.
3.39E-10 7.
1.68E-09 4.
1.71E-09 5.
4.35E-06 1.
1.26E-10 6.
171E+01 3
341E-04 5
.73
.00
.40
03 N03
H202 R02
PC03 PPN
R202 ALK7
TMBZ R02P
9.256E-02 9.006E-07
4.912E-06 3.165E-06
6.340E-08 4.395E-04
4.872E-07 2.849E-02
8.984E-04 5.082E-09
1.187E-03 -1.875E-06
1.256E-07 8.920E-06
1.949E-07 4.272E-06
1.566E-06 -1.794E-04
-1.556E-05 2.174E-08
94E-04 2.69E-04 1.76E-08
70E-05 6.80E-06 1.75E-04
68E-08 2.08E-09 2.271-09
24E-05 2.60E-08 1.87E-06
51E-09 7.87E-06 2.76E-05
44E-07 2.12E-07 5.18E-07
10E-13 2.88E-10 6.05E-05
83E-05 1.44E-05 3.71E-08
16E-05 6.31E-07 9.76E-11
82E-12
.044E-02 1.552E-03
.706E-05 8.130E-05
N205
RC03
ACET
ALKN
BZO
2.221E-05
7.430E-07
2.594E-03
9.874E-04
8.793E-09
6.534E-07
1.317E-06
1.199E-05
3.996E-06
2.175E-07
8.82E-05 8
5.06E-07 2
3.93E-04 9
1.00E-04 5
1.22E-09 8
3.28E-11 2
9.35E-09 2
9.29E-08 8
2.38E-14 1
1.017E-01
4.356E-03
HN03 0*SO
ROOH HCHO
MGLY MEK
ETHE PRPE
NPHE PHEN
1.499E-02 2.889E-15
2.322E-06 2.921E-02
1.791E-03 5.167E-03
9.969E-03 8.272E-03
5.223E-04 1.964E-08
1.012E-04 2.950E-08
5.926E-08 -1.337E-04
-1.138E-05 2.293E-05
-7.060E-05 -1.008E-04
6.012E-06 3.204E-10
.68E-05 6.66E-07 3.35E-08
.04E-05 1.82E-06 5.74E-04
.22E-05 3.24E-04 6.08E-08
.43E-06 8.30E-08 8.42E-05
.89E-10 1.74E-10 2.06E-05
.39E-11 4.68E-12 1.72E-05
.28E-12 1.60E-09 3.21E-04
.58E-06 1.47E-05 1.30E-08
.67E-11 1.14E-05 1.69E-10
4.244E-04 4.244E-04
9.596E-03 3.185E-02
OH HONO
R02R ALD2
GLYX GC03
TBUT TOLU
BZN2 NRHC
1.863E-07 2.659E-04
2.585E-06 2.307E-02
3.782E-04 1.706E-09
5.040E-04 1.620E-02
2.097E-09 6.82IE-02
•t.475E-05 -2.861E-06
7.060E-06 -1.123E-04
7.694E-08 6.216E-09
-1.562E-05 -1.025E-04
-6.413E-08 -2.478E-04
1.15E-06 1.05E-05
4.88E-04 4.87E-04
1.43E-08 9.85E-10
2.95E-04 1.30E-08
1.48E-07 1.74E-07
8.37E-06 6.44E-09
4.96E-08 1.21E-11
2.69E-07 2.71E-05
5.28E-10 1.51E-10
1.670E-03

-------
                                         TABLE  2-19 (CONTINUED)
 TIME
(LOT )

1100.
 NMOC
TOTAL
NMOC/
 NOX
          .54572    12.44048
 NOX
TOTAL

.04387
  N02
FRACTION

 .87349
   03
(INSTANT)

  .12965
   NO?
(INSTANT)

  .03832
TIME N02 NO 0
INTERVAL CO H02 HN04
MC03 PAN RCHO
GPAN ALK4 R02N
CRES DIAL XYLE
1.100E+03 3.832E-02 5.550E-03 5.797E-10
1.000E+01 2.654E-01 8.260E-06 7.096E-05
1.386E-06 7.086E-03 1.432E-03
2.308E-05 2.784E-C2 ^.6VOE-07
1.579E-04 6.025E-04 1.944E-03
NET RATES -2.615E-04 -9.502E-05 4.117E-06
•7.741E-04 8.05Ti-07 6.379E-08
2.277E-07 T./65E-05 2.761E-06
2.493F-07 -1.062E-04 4.652E-08
-2.028E-06 -3.110E-06 -2.094E-05
THE REACTION RATES ARE
2.19E-02 2.63E-02 3.04E-07 6.95E-08 2.08E-02 2.
4.14E-03 2.77E-04 3.62E-05 2.41E-04 1.40E-05 1.
1.13E-07 3.27E-06 2.92E-07 2.94E-07 5.56E-08 5.
5.57E-11 4.21E-08 8.86E-09 4.56E-05 7.24E-05 8.
3.77E-08 7.93E-09 3.32E-04 1.12E-05 9.00E-07 8.
6.72E-07 2.79E-06 1.73E-06 1.75E-06 5.98E-10 1.
3.65E-05 5.19E-05 1.08E-06 1.18E-05 6.92E-09 1.
3.35E-08 2.29E-05 2.65E-06 4.49E-09 2.06E-09 4.
7.22E-06 2.13E-05 1.89E-05 8.18E-06 2.52E-06 8.
2.81E-10 5.85E-06 5.86E-06 2.52E-10 4.13E-10 5.
THE PHOTOLYTIC RATE CONSTANTS ARE
5.715E-01 1.311E+00 1.199E+01 3
3.098E-03 2.954E-04 6.282E-04 6
THE CURRENT MIXING HEIGHT IS 1048.69
THE CURRENT TEMPERATURE IS 303.00
THE CURRENT ZENITH ANGLE IS 27.15
03 N03
H202 R02
PC03 PPN
R202 ALK7
TMBZ R02P
1.296E-01 1.575E-06
2.175E-05 6.136E-06
1.585E-07 7.636E-04
1.068E-06 2.072E-02
3.304E-04 6.111E-09
5.885E-04 -8.691E-07
4.775E-07 1.305E-06
9.242E-L.8 6.871E-06
2.619E-07 -1.024E-04
-6.397E-06 -4.423E-09
71E-04 2.37E-04 4.49E-09
89E-05 4.48E-06 1.67E-04
60E-08 1.07E-08 1.46E-08
40E-05 3.64E-08 2.86E-06
86E-09 9.92E-06 4.55E-05
42E-06 3.09E-07 1.08E-06
72E-12 1.30E-09 6.69E-05
15E-05 9.87E-06 1.41E-08
08E-06 3.83E-07 2.24E-10
84E-12
.197E-02 2.136E-03
.908E-05 9.901E-05
2.
1.
3.
1.
9.
1.
3.
1.
5.
4.
1.
1.
3.
1.
5.
1.
3.
7.
5.
1.
4.
N205
RC03
ACET
ALKN
B7.0
576E-05
550E-06
4S4E-03
285E-03
447E-09
332E-07
228E-07
736E-05
856E-06
490E-08
02E-04 1
03E-06 2
84E-04 9
09E-04 5
80E-09 4
81E-10 1
91E-08 9
96E-08 3
55E-14 4
149E-01
534E-03
HN03 0*SD
ROOM HCHO
MGLY MEK
ETHE PRPE
NPHE PHEN
2.103E-02 5.572E-15
1.052E-05 2.337E-02
1.234E-03 6.792E-03
6.870E-03 4.057E-03
6.607E-04 3.173E-08
1.061E-04 -3.842E-09 -
2.360E-07 -7.693E-05
-7.477E-06 3.254E-05
-4.145E-05 -5.322E-05 •
5.512E-08 1.557E-10 •
.01E-04 7.73E-07 3.86E-08
.31E-05 3.69E-06 5.52E-04
.71E-05 4.45E-04 2.25E-07
.13E-06 1.09E-07 8.68E-05
.31E-09 9.06E-10 3.57E-05
.34E-10 2.82E-11 1.24E-05
.70E-12 7.33E-09 3.05E-04
.13E-06 5.18E-06 2.53E-09
.20E-11 8.04E-06 3.46E-10
4.899E-04 4.899E-04
1.002E-02 3.541E-02
OH HONO
R02R ALD2
GLYX GC03
TBUT TOLU
BZN2 NRHC
2.704E-07 1.647E-04
4.873E-06 1.737E-02
3.817E-04 4.934E-09
1.267E-04 1.178E-02
6.885E-09 5.840E-02
1.549E-06 -1.096E-06
1.002E-06 -8.254E-05
1.148E-07 2.808E-09
2.776E-06 -5.810E-05
1.079E-08 -1.146E-04
2.06E-06 1.89E-05
6.13E-04 6.12E-04
5.67E-08 5.15E-09
3.98E-04 5.07E-08
2.39E-07 3.37E-07
8.37E-06 7.76E-09
1.78E-07 4.43E-11
1.18E-07 2.86E-05
5.67E-10 3.55E-10
1.953E-03

-------
                                                                        TABLE  2-19 (CONTINUED)
                                TIME
                               (LOT  )

                               1200.
 NMOC
TOTAL

.43031
  NMOC/
   NOX

17.89621
 NOX
TOTAL

.02404
  N02
FRACTION

 .90144
   03
(INSTANT)

  .16968
   N02
(INSTANT)

  .02168
NJ
 I
CTi
O
TIME N02 NO
INTERVAL CO H02
MC03 PAN
GPAN ALK4
CRES DIAL
1.200E+03 2.168E-02 2.370E-03
2.500E+00 2.368E-01 1.957E-05
3.307E-06 9.875E-03
4.469E-05 2.240E-02
8.602E-05 4.530E-04
NET RATES -2.938E-04 -4.599E-05
•3.054E-04 1.372E-07
-6.039E-08 5.300E-05
4.787E-07 -9.157E-05
-8.470E-07 -2.551E-06
THE REACTION RATES ARE
1.28E-02 1.88E-02 1.23E-07 2.81E-08
5.56E-03 4.29E-04 5.61E-05 3.73E-04
2.39E-07 1.01E-05 1.64E-06 1.65E-06
3.43E-10 2.58E-07 5.41E-08 4.04E-05
2.23E-07 4.67E-08 4.62E-04 1.93E-05
1.01E-06 5.97E-06 1.76E-06 2.76E-06
4.63E-05 6.03E-05 2.27E-06 1.40E-05
1.97E-07 2.45E-05 2.36E-06 2.18E-09
8.55E-06 1.69E-05 1.40E-05 3.13E-06
6.35E-10 7.88E-06 7.88E-06 1.42E-09
THE PHOTOLYT1C RATE CONSTANTS ARE
5.906E-01 1.359E+00 1.
3.268E-03 3.338E-04 6.
THE CURRENT MIXING HEIGHT IS 1251
THE CURRENT TEMPERATURE IS 303
THE CURRENT ZENITH ANGLE IS 15
0 03 N03
HN04 H202 R02
RCHO PC03 PPN
R02N R202 ALK7
XYLE TMBZ R02P
4.135E-10 1.697E-01 2.406E-06
9.504E-05 1.021E-04 1.522E-05
1.569E-03 5.056E-07 1.387E-03
5.248E-07 3.041E-06 1.529E-02
9.119E-04 8.007E-05 1.210E-08
7.668E-08 7.185E-04 3.271E-09
6.126E-07 2.895E-06 2.176E-07
1.396E-06 -1.303E-08 1.415E-05
7.139E-09 4.206E-08 -9.193E-05
•1.547E-05 -3.055E-06 1.449E-10
1.16E-02 2.01E-04 1.55E-04 8.18E-10
9.40E-06 1.27E-05 2.54E-06 1.49E-04
2.01E-07 2.03E-07 5.38E-08 1.08E-07
6.26E-05 1.09E-04 4.55E-08 5.54E-06
1.07E-06 1.48E-08 1.35E-05 8.21E-05
9.12E-10 2.67E-06 4.40E-07 2.09E-06
4.55E-08 1.18E-11 8.90E-09 8.13E-05
2.14E-09 2.62E-05 5.17E-06 4.02E-09
2.17E-06 6.73E-06 3.24E-07 1.05E-09
9.83E-10 5.33E-12
219E+01 3.275E-02 2.530E-03
846E-04 7.648E-05 1.096E-04
.47
.00
.97
N205
RC03
ACET
ALKN
BZO
2.234E-05
3.829E-06
4.769E-03
1.711E-03
1.397E-08
-1.641E-07
-7.376E-08
2.561E-05
7.904E-06
-2.363E-10
8.78E-05 8.
2.13E-06 3.
4.07E-04 1.
1.25E-04 4.
4.38E-08 3.
1.42E-09 1.
2.64E-07 6.
4.87E-08 6.
2.73E-13 2.
1.179E-01
4.631E-03
HN03 0*SO OH
ROOH HCHO R02R
MGLY MEK CLYX
ETHE PRPE TBUT
NPHE PHEN BZN2
2.758E-02 8.637E-15 4.261E-07
5.160E-05 1.915E-02 1.164E-05
8.412E-04 9.206E-03 3.810E-04
4.672E-03 1.625E-03 1.706E-05
5.831E-04 4.696E-08 1.638E-08
1.037E-04 3.492E-09 1.158E-07
1.508E-06 -7.703E-05 1.686E-07
-6.433E-06 4.612E-05 -2.579E-07
-3.658E-05 -3.395E-05 -1.498E-06
-2.148E-06 4.807E-10 -9.021E-10
73E-05 6.70E-07 3.34E-08 3.27E-06
25E-05 7.62E-06 5.58E-04 8.21E-04
02E-04 6.22E-04 1.32E-06 3.32E-07
21E-06 1.21E-07 8.85E-05 5.37E-04
41E-08 7.14E-09 6.49E-05 3.65E-07
11E-09 2.32E-10 8.60E-06 9.00E-06
85E-11 5.16E-08 3.11E-04 1.01E-06
64E-07 9.12E-07 2.43E-10 2.43E-08
05E-10 6.72E-06 1.21E-09 8.38E-10
5.271E-04 5.271E-04 2.112E
1.022E-02 3.736E-02
MONO
ALD2
GC03
TOLU
NRHC
1.079E-04
1.263E-02
1.644E-08
8.710E-03
5.327E-02
-1.032E-06
-8.390E-05
-4.266E-10
•5.184E-05
-8.068E-05
2.93E-05
8.20E-04
2.72E-08
2.87E-07
7.33E-07
8.08E-09
2.62E-10
3.33E-05
8.28E-10
-03

-------
                                         TABLE  2-19 (CONTINUED)
 TIME
(LOT )

1300.
 NMOC
TOTAL
NMOC/
 NOX
          .33500     42.37859
 NOX
TOTAL

.00790
  N02
FRACTION

 .92735
   03
(INSTANT)

  .20912
   N02
(INSTANT)

  .00733
TIME N02 NO 0 03 N03
INTERVAL CO H02 HN04 H202 R02
MC03 PAN RCHO PC03 PPN
GPAN ALK4 R02N R202 ALK7
CRES DIAL XYLE TMBZ R02P
1.300E+03 7.331E-03 5.743E-04 2.590E-10 2.091E-01 2.586E-06
1.000E+01 2.249E-01 5.921E-05 9.736E-05 8.729E-04 5.656E-05
1.206E-05 1.292E-02 1.528E-03 2.512E-06 2.473E-03
7.989E-05 1.747E-02 2.026F-06 1.230E-05 1.038E-02
5.419E-05 2.980E-04 2.879E-04 8.419E-06 4.199E-08
NET RATES -1.732E-04 -1.886E-05 5.443E-08 5.218E-04 1.066E-07
-1.380E-04 9.784E-07 -3.208E-07 2.707E-05 4.798E-07
-1.892E-06 3.956E-05 -2.482E-06 -4.807E-07 1.878E-05
5.806E-07 -7.228E-05 9.519E-09 4.925E-08 -7.022E-05
-3.403E-07 -2.642E-06 -6.211E-06 -3.101E-07 9.334E-11
THE REACTION RATES ARE
4.36E-03 1.17E-02 2.60E-08 5.95E-09 3.47E-03 8.37E-05 4.03E-05 4.80E-11
6.88E-03 5.52E-04 7.22E-05 4.80E-04 3.18E-06 5.01E-06 8.58E-07 7.03E-05
3.42E-07 3.78E-05 1.50E-05 1.51E-05 6.54E-07 6.60E-07 4.68E-07 1.28E-06
4.73E-09 3.67E-06 7.91E-07 3.11E-05 4.78E-05 1.14E-04 3.69E-08 1.27E-05
3.02E-06 6.51E-07 6.04E-04 2.62E-05 1.07E-06 1.55E-08 1.63E-05 1.38E-04
1.36E-06 1.09E-05 1.55E-06 3.38E-06 8.60E-10 4.43E-06 5.23E-07 3.74E-06
5.04b-05 5.71E-05 4.01E-06 1.31E-05 5.31E-07 1.70E-10 1.31E-07 7.97E-05
2.74E-06 2.04E-05 1.73E-06 8.15E-10 1.37E-09 9.12E-06 1.59E-06 6.29E-10
7.85E-06 1.13E-05 6.16E-06 4.58E 07 1.90E-06 4.55E-06 2.72E-07 1.10E-08
2.11E-09 6.38E-06 6.38E-06 1.03E-08 2.35E-09 4.97E-12
THE PHOTOLYTIC RATE CONSTANTS ARE
5.V48E-01 1.368E+00 1.193E+01 3.290E-02 2.638E-03
3.311E-03 3.437E-04 7.008E-04 7.838E-05 1.122E-04
THE CURRENT MIXING HEIGHT IS 1394.76
THE CURRENT TEMPERATURE IS 303.00
THE CURRENT ZENITH ANGLE IS 10.68
8
1
6
2
2
-2
•2
2
5
-3
3
3
3
1
6
2
3
1
3
1
4
N205
RC03
ACET
ALKN
BZO
.179E-06
.464E-05
.444E-03
.163E-03
.797E-08
.693E-07
.377E-06
.650E-05
.993E-06
.771E-09
.19E-05 3
.43E-06 4
.67E-04 9
.10E-04 2
.59E-07 6
.12E-08 2
.23E-06 1
.31E-08 4
.52E-12 2
.189E-01
.647E-03
HN03 0*SD
ROOM HCHO
MGLY MEK
ETHE PRPE
NPHE PHEN
3.187E-02 1.110E-14
5.129E-04 1.445E-02
5.000E-04 1.210E-02
2.790E-03 4.054E-04
4.393E-04 1.453E-07
3.456E-05 2.491E-08
1.766E-05 -7.411E-05
-4.637E-06 4.391E-05 -
•2.565E-05 -1.058E-05 -
-2.183E-06 3.117E-09 -
.19E-05 2.45E-07 1.21E-08
.30E-05 1.31E-05 4.09E-04
.49E-05 8.04E-04 1.48E-05
.73E-06 8.22E-08 7.82E-05
.29E-07 1.36E-07 1.16E-04
.02E-08 4.36E-09 5.12E-06
.03E-09 7.97E-07 2.74E-04
.73E-08 5.74E-08 7.78E-12
.72E-09 4.55E-06 7.34E-09
5.366E-04 5.366E-04
1.023E-02 3.781E-02
5
4
3
8
3
2
4
1
1
4
3
8
3
6
5
7
1
1
1
OH MONO
R02R ALD2
GLYX GC03
TBUT TOLU
BZN2 NRHC
.944E-07 4.209E-05
.220E-05 7.955E-03
.343E-04 8.069E-08
.708E-07 5.940E-03
.918E-08 4.965E-02
.660E-07 -1.030E-06
.207E-07 -6.384E-05
.216E-06 -1.470E-08
.703E-08 -3.956E-05
.419E-09 -4.644E-05
.54E-06 3.08E-05
.40E-04 8.40E-04
.84E-06 2.75E-07
.62E-04 3.16E-06
.05E-07 1.38E-06
.46E-06 5.16E-09
.11E-05 3.53E-09
.33E-09 3.17E-05
.68E-09 3.58E-09
2.151E-03

-------
                                                                      TABLE 2-19  (CONTINUED)
                             TIME
                            (LOT }

                            1400.
                    NMOC
                   TOTAL
NMOC/
 NOX
                   .27925   100.37181
 NOX
TOTAL

.00278
  N02
FRACTION

 .93821
   03
(INSTANT)

  .22455
   N02
(INSTANT)

  .00261
TIME
INTERVAL



1 .400E+03
9.628E+00



NET RATES



N02
CO
HC03
GPAN
CRES
2.610E-03
2.180E-01
3.244E-05
9.327E-05
4.305E-05
-5.159E-05
-9.893E-05
-3.776E-05
2.557E-07
-1.261E-07
NO
H02
PAN
ALK4
DIAL
1.719E-04
7.554E-05
1.298E-02
1.417E-02
1.703E-04
-3.280E-05
•1.535E-06
1.427E-05
-4.525E-05
-1.553E-06
0
HN04
RCHO
R02N
XYLE
2.067E-10
4.332E-05
1.334E-03
3.526E-06
1.046E-04
-8.171E-07
7.740E-06
•3.358E-06
-4.127E-07
-1.666E-06





2
3
7
2
3
1
4
-8
•2
-2
03
H202
PC03
R202
TMBZ
.245E-01
.227E-03
.810E-06
.238E-05
.066E-06
.223E-04
.014E-05
.395E-06
.568E-06
.516E-08
N03
R02
PPN
ALK7
R02P
1.517E-06
1.100E-04
2.989E-03
7.365E-03
7.873E-08
1.441E-06
-8.403E-06
9.908E-06
-3.909E-05
•7.986E-09
N205
RC03
ACET
ALKN
BZO
1.842E-06
4.023E-05
7.531E-03
2.309E-03
3.785E-08
-5.824E-07
-4.663E-05
1.355E-05
1.010E-06
-8.252E-08
HN03
ROOH
MGLY
ETHE
NPHE
3.203E-02
2.712E-03
3.082E-04
1.746E-03
3.504E-04
-8.607E-06
4.618E-05
-2.306E-06
-1.294E-05
-9.783E-07
0*SO
HCHO
MEK
PRPE
PHEN
1.121E-14
1.150E-02
1.381E-02
1.204E-04
3.882E-07
•2.515E-08
-2.783E-05
2.014E-05
-2.320E-06
3.481E-09
OH
R02R
GLYX
TBUT
BZN2
4.824E-07
8.405E-05
2.549E-04
5.700E-07
5.329E-08
6.124E-06
-5.4HE-06
•1.263E-06
•2.772E-09
-1.210E-07
MONO
ALD2
GC03
TOLU
NRHC
1.111E-05
5.686E-03
2.410E-07
4.237E-03
•..747E-02
-2.396E-07
-2.281E-05
-2.790E-07
-2.217E-05
-3.059E-05
to
 I
THE REACTION RATES ARE
 1.54E-03 9.38E-03 7.39E-09 1.69E-09 1.12E-03 3.20E
 7.34E-03 5.57E-04 7.29E-05 4.84E-04 7.72E-07 1.31E
 1.23E-07 5.18E-05 2.44E-05 2.46E-05 4.90E-07 4.94E
 1.79E-08 1.96E-05 5.97E-06 2.41E-05 3.74E-05 7.38E
 1.58E-05 4.82E-06 6.07E-04 1.86E-05 9.04E-07 7.95E
 1.50E-06 1.01E-05 1.18E-06 2.09E-06 3.85E-10 4.71E
 3.32E-05 3.29E-05 3.47E-06 6.84E-06 1.18E-06 5.74E
 1.50E-05 1.04E-05 1.17E-06 4.07E-10 5.05E-10 2.20E-
 3.64E-06 6.33E-06 1.81E-06 1.35E-07 1.23E-06 2.12E
 3.31E-09 2.99E-06 3.09E-06 1.78E-08 3.20E-09 4.75E-12
                     05 7.07E
                     06 3.05E
                     07 1.69E
                     05 1.73E
                     09 1.52E
                     06 4.68E
                     10 6.28E
                     06 5.07E
                     06 1.53E
                  06 4.30E
                  07 2.03E
                  06 3.85E
                     1.29E
                     1.53E
                  07 4.36E
                  07 4.34E
                  07 1.49E
                  07 2.63E
                                                                                 08
                                                                                 05
                12 6.67E
                05 2.80E-
                06 2.13E
                05 6.38E
                •04 2.61E
                •06 8.06E
                •05 7.49E
                10 2.28E
                •08 1.28E
                                                                                                   08 1
                   20E-06
                   39E-05
                   81E-05
                   87E-06
                   81E-06
                   17E-07
                   64E-09
                   51E-08
                   40E-08
              5.53E
              1.14E
              7.87E
              3.44E
              1.16E
              3.58E
              3.99E
              4.03E
              2.19E
 08  2.54E
•05  1.56E
•04  3.68E
•08  6.29E
•06  1.40E
 08  3.15E
 06  1.63E
 08  4.06E
•06  1.27E
09 2.06E
04 3.82E
05 1.35E
05 6.35E
04 5.69E
06 3.73E
04 2.81E
12 5.12E
08 2.27E
                                                                                                                                      -06  1
-07 1
 06
 05
 10
 09
86E-05
,74E-04
,42E-06
,09E-05
.31E-06
.87E-09
.37E-08
.84E-05
.75E-09
                    THE  PHOTOLYTIC  RATE  CONSTANTS  ARE
                            5.886E-01     1.355E+00
                            3.249E-03     3.292E-04
                    THE  CURRENT  MIXING HEIGHT  IS
                    THE  CURRENT  TEMPERATURE  IS
                    THE  CURRENT  ZENITH ANGLE  IS
1.226E+01
6.774E-04
1500.00
303.00
17.79
3.267E-02
7.561E-05
2.481E-03
1.083E-04
1.176E-01
4.623E-03
5.227E-04
1.021E-02
5.227E-04
3.715E-02
                                                                                                                2.093E-03

-------
                                                                       TABLE 2-19 (CONTINUED)
                               TIME
                              (LOT  )

                              1500.
 NMOC
TOTAL
NMOC/
 NOX
                                        .25520    122.61586
 NOX
TOTAL

.00208
  N02
FRACTION

 .94395
   03
(INSTANT)

  .23705
   N02
(INSTANT)

  .00196
 I
O>
Ul
TIME N02 NO
INTERVAL CO H02
MC03 PAN
GPAN ALK4
CRES DIAL
1.500E+03 1.965E-03 1.166E-04
1.000E+01 2.244E-01 7.279E-05
3.719E-05 1.208E-02
9.159E-05 1.240E-02
3.347E-05 1.172E-04
NET RATES -3.449E-06 -1.215E-06
9.760E-05 5.694E-08
•9.657E-07 -1.743E-05
•8.674E-08 -2.689E-05
-1.777E-07 -6.398E-07
THE REACTION RATES ARE
1.11E-03 9.07E-03 5.38E-09 1.23E-09
7.52E-03 4.84E-04 6.32E-05 4.20E-04
8.47E-08 5.27E-05 2.26E-05 2.28E-05
1.84E-08 2.32E-05 8.12E-06 2.00E-05
1.84E-05 6.44E-06 5.65E-04 1.55E-05
1.49E-06 1.05E-05 9.01E-07 1.52E-06
2.69E-05 2.37E-05 3.36E-06 4.39E-06
1.79E-05 6.63E-06 8.49E-07 2.72E-10
2.32E-06 4.09E-06 6.67E-07 1.49E-08
3.95E-09 2.44E-06 2.42E-06 1.79E-08
0 03
HN04 H202
RCHO PC03
R02N R202
XYLE TM8Z
1.999E-10 2.370E-01 1.
3.209E-05 5.642E-03 1.
1.202E-03 9.919E-06 3.
3.333E-06 2.207E-05 5.
4.150E-05 3.637E-07 7.
8.188E-07 1.749E-04 2.
•1.446E-07 3.653E-05 -1.
-2.237E-06 -3.505E-07 5.
-1.067E-08 -6.540E-08 -2.
-6.667E-07 -1.488E-08 -3.
7.99E-04 2.54E-05 4.48E-06
4.85E-07 7.38E-07 2.30E-07
4.41E-07 4.44E-07 2.71E-06
3.20E-05 6.22E-05 1.47E-08
7.38E-07 6.69E-09 1.31E-05
2.82E-10 4.20E-06 3.75E-07
1.07E-06 5.50E-10 6.93E-07
3.25E-10 6.20E-07 1.63E-07
8.83E-07 1.54E-06 9.57E-08
3.33E-09 4.75E-12
N03
R02
PPN
ALK7
R02P
416E-06
115E-04
110E-03
729E-03
268E-08
784E-08
454E-07
620E-07
368E-05
572E-10
1.98E-12
1.42E-05
6.24E-06
1.13E-05
1.46E-04
4.28E-06
2.91E-05
4.39E-11
2.34E-08
1
4
8
2
3
-4
-1
1
1
-1
4
2
1
5
3
9
7
6
1
N205
RC03
ACET
ALKN
BZO
.192E-06
.692E-05
.603E-03
.411E-03
-514E-08
.876E-09
.273E-06
-570E-05
.029E-06
.712E-09
.69E-06 4
.68E-06 3
.47E-04 6
.12E-05 1
.20E-06 4
-19E-08 1
.12E-06 3
.48E-10 2
.20E-11 1
HN03 0*SO
ROOM HCHO
MGLY MEK
ETHE PRPE
NPHE PHEN
3.315E-02 9.727E-15
5.721E-03 1.048E-02
2.244E-04 1.545E-02
1.205E-03 3.670E-05
3.064E-04 4.960E-07
1.669E-05 1.686E-07
4.850E-05 -1.437E-05
-1.045E-06 2.296E-05
-7.476E-06 -7.840E-07
-7.893E-07 3.225E-10
.66E-06 3.58E-08 1.78E-09
.23E-05 1.12E-05 1.02E-04
.18E-05 6.91E-04 3.60E-05
.41E-06 2.79E-08 4.90E-05
.90E-06 1.72E-06 1.45E-04
.41E-07 4.94E-08 2.23E-06
.64E-09 4.59E-06 1.13E-04
.23E-10 4.09E-10 3.77E-14
.51E-08 1.53E-06 1.13E-08
4
8
2
5
5
1
•6
-8
-6
-3
1
2
1
5
5
2
2
4
2
OH
R02R
GLYX
TBUT
BZN2
.466E-07
.605E-05
.OOOE-04
.469E-09
.551E-08
.986E-09
.910E-08
.363E-07
.365E-10
.103E-09
.84E-06 1
.77E-04 2
.51E-05 2
.48P-04 1
.78E-07 1
.52E-06 1
.77E-05 1
.59E-12 1
.11E-09 9
HONO
ALD2
GC03
TOLU
NRHC
6.507E-06
4.925E-03
2.851E-07
3.321E-03
4.747E-02
-2.313E-08
-9.462E-06
-8.903E-09
-1.332E-05
O.OOOE-01
.68E-05
.77E-04
.75E-06
.20E-05
.39E-06
.27E-09
.42E-08
.33E-05
.17E-09
                    THE PHOTOLYTIC RATE CONSTANTS ARE
                            5.660E-01    1.301E+00
                            3.051E-03    2.858E-04
                    THE CURRENT MIXING HEIGHT IS
                    THE CURRENT TEMPERATURE IS
                    THE CURRENT ZENITH ANGLE IS
1.188E+01
6.141E-04
1500.00
303.00
29.31
3.173E-02
6.720E-05



2.040E-03
9.626E-05



1.134E-01
4.506E-03



4.800E-04
9.952E-03



4.800E-04
3.488E-02



                                                                                             1.910E-03

-------
                                                                       TABLE 2-19  (CONTINUED)
                              TIME
                             (LOT )

                             1600.
                    NHOC
                   TOTAL
NMOC/
 NOX
                   .23663   115.05038
 NOX
TOTAL

.00206
              N02
            FRACTION

             .94781
              03
           (INSTANT)

             .24676
                    N02
                 (INSTANT)

                   .00195
TIME
INTERVAL



1.600E+03
1.000E+01



NET RATES




N02
CO
MC03
GPAN
CRES
1.949E-03
2.297E-01
3.391E-05
8.315E-05
2.281E-05
-3.547E-06
7.392E-05
-1.330E-07
-1.515E-07
-1.555E-07
NO
H02
PAN
ALK4
DIAL
1.073E-04
6.449E-05
1.095E-02
1.093E-02
8.762E-05
4.481E-06
2.646E-07
-1.700E-05
-2.060E-05
•3.971E-07
0
HN04
RCHO
R02N
XYLE
1.933E-10
2.821E-05
1.071E-03
2.588E-06
1.722E-05
1.748E-05
-9.107E-08
-1.909E-06
-9.095E-09
-2.405E-07
03
H202
PC03
R202
TMBZ
2.468E-01
7.542E-03
9.660E-06
1.785E-05
4.822E-08
1.202E-04
2.535E-05
-1.155E-07
-6.425E-08
-1.715E-09
N03
R02
PPN
ALK7
R02P
1.542E-06
9.536E-05
3.050E-03
4.514E-03
4.721E-08
-3.145E-09
-2.071E-07
-1.55AE-06
-1.622E-05
-2.274E-10
N205
RC03
ACET
AL
-------
                                                  TABLE 2-19 (CONTINUED)
          TIME
         (LOT )

         1700.
 NMOC
TOTAL
NMOC/
 NOX
.22497   102.38159
 NOX
TOTAL

.00220
  N02
FRACTION

 .95294
   03
(INSTANT)

  .25397
   N02
(INSTANT)

  .00209
TIME
INTERVAL



1.700E+03
1 .OOOE+01



NET RATES




N02
CO
MC03
GPAN
CRES
2.094E-03
2.332E-01
2.894E-05
7.406E-05
1.432E-05
3.931E-06
5.217E-05
2.301E-09
-1.613E-07
-1.355E-07
NO
H02
PAN
ALK4
DIAL
1.034E-04
5.331E-05
1.004E-02
9.968E-03
7.007E-05
-3.175E-07
-2.121E-07
-1.548E-05
-1.433E-05
-2.629E-07
0
HN04
RCHO
R02N
XYLE
1.838E-10
2.506E-05
9.802E-04
1.839E-06
9.052E-06
5.730E-06
-1.815E-07
-1.362E-06
•1.259E-08
-9.642E-08
03
H202
PC03
R202
TMBZ
2.540E-01
8.644E-03
8.517E-06
1.310E-05
1.374E-08
1.100E-04
1.535E-05
-5.356E-08
-8.883E-08
-3.726E-10
N03
R02
PPN
ALK7
R02P
1.821E-06
7.590E-05
2.916E-03
3.791E-03
2.448E-08
5.007E-08
-3.765E-07
-2.764E-06
-1.039E-05
•2.148E-10
N205
RC03
ACET
ALKN
B20
1.630E-06
3.737E-05
9.916E-03
2.440E-03
1.836E-08
7.901E-09
-4.957E-08
7.179E-06
-1.074E-07
-8.216E-09
HN03
ROOM
MGLY
ETHE
NPHE
3.486E-02
1.000E-02
1.497E-04
6.416E-04
1.918E-04
1.218E-05
2.369E-05
-4.340E-07
-2.825E-06
-1.068E-06
0*SD
HCHO
MEK
PRPE
PHEN
4.062E-15
9.133E-03
1.714E-02
4.659E-06
3.274E-07
1.550E-08
-7.337E-06
7.879E-06
-7.450E-08
-1.926E-09
OH
R02R
GLYX
TBUT
BZN2
2.961E-07
6.095E-05
1.257E-04
O.OOOE-01
4.215E-08
5.814E-08
-2.749E-07
-4.475E-07
O.OOOE-01
-8.776E-09
HONO
ALD2
GC03
TOLU
NRHC
6.075E-06
4.275E-03
2.105E-07
2.224E-03
4.747E-02
-2.476E-09
-2.558E-06
4.140E-10
-5.914E-06
O.OOOE-01
THE REACTION RATES ARE
 9.61E-04 8.34E-03 5.27E-09 1.20E-09 7.59E-04 2.91E-05 5.11E-06 1.56E
 7.19E-03 2.02E-04 2.64E-05 1.75E-04 2.85E-07 5.33E-07 2.45E-07 1.00E
 4.39E-08 4.14E-05 1.21E-05 1.22E-05 4.15E-07 4.18E-07 2.71E-06 6.34E
 8.53E-09 1.26E-05 5.15E-06 1.09E-05 2.00E-05 3.60E-05 1.64E-08 7.21E
 9.73E-06 3.99E-06 4.70E-04 8.39E-06 3.68E-07 7.01E-09 9.94E-06 1.34E
 9.25E-07 7.72E-06 4.98E-07 6.33E-07 2.28E-10 3.30E-06 2.46E-07 3.46E
 1.43E-05 1.04E-05 2.25E-06 2.15E-06 4.34E-07 2.07E-10 3.05E-07 1.53E
 1.01E-05 2.34E-06 4.85E-07 1.33E-10 2.23E-10 5.22E-08 2.22E-08 5.13E
 9.19E-07 1.77E-06 9.64E-08 3.73E-10 2.51E-07 8.47E-07 2.86E-08 5.78E-
 3.35E-09 1.96E-06 1.96E-06 9.95E-09 2.53E-09 4.75E-12
THE PHOTOLYTIC RATE CONSTANTS ARE
        4.588E-01    1.231E+00
        2.187E-03    1.449E-04
THE CURRENT MIXING HEIGHT IS
THE CURRENT TEMPERATURE IS
THE CURRENT ZENITH ANGLE IS
                                                                      12 6.
                                                                      05 1.
                                                                      06 8.
                                                        42E-06
                                                        87E-06
                                                        86E-05
                                                        95E-05
                                                        01E-06
                                                        97E-08
                                                        09E-06
                                                        06E-10
                                                   09 2.75E-12
                                                   6.37E
                                                   2.22E
                                                   4.36E
                                                   6.20E
                                                   2.86E
                                                   7.08E
                                                   1.47E
                                                   O.OOE
                                                   4.05E-
                                             06 4.89E
                                             05 7.92E
                                             05 5.87E
                                             07 3.11E
                                             06 1.17E
                                             08 2.90E
                                             09 2.17E
                                             01 O.OOE
                                             09 8.54E
                                           08 2.44E
                                           06 6.64E
                                           04 1.79E
                                           08 3.38E
                                           06 1.36E
                                          -08 1.31E-
                                           06 7.11E-
                                           01 O.OOE-
                                           07 4.34E-
                                         09 2.24E
                                         05 2.16E
                                         05 8.83E
                                         05 4.54E
                                         04 3.74E
                                         06 1.11E
                                         05 1.44E
                                         01 O.OOE
                                         09 1.10E-
                                      06 1.
                                      04 2,
                                      06 3,
                                      04 6.
                                      07 1,
                                      06 1.
                                      05 6.
                                      01 5.
                                      09 4.
98E-05
16E-04
14E-06
83E-06
06E-06
09E-09
85E-09
91E-06
01E-09
1.085E+01
3.757E-04
1500.00
303.00
54.00
2.830E-02
3.776E-05



7.950E-04
5.399E-05



8.767E-02
3.964E-03



3.136E-04
8.761E-03



3.136E-04
2.529E-02



                                                                                             1.196E-03

-------
                                                                        TABLE 2-19 (CONTINUED)
                                TIME
                               (LOT  )

                               1800.
                    NMOC
                   TOTAL
NMOC/
 NOX
                   .21773    87.53822
 NOX
TOTAL

.00249
  N02
FRACTION

 .96344
   03
(INSTANT)

  .25964
   N02
(INSTANT)

  .00240
NJ
 I
CTi
TIME
INTERVAL



1 .800E+03
1.000E+01



NET RATES




N02
CO
MC03
GPAN
CRES
2.396E-03
2.355E-01
2.316E-05
6.510E-05
6.632E-06
5.426E-06
3.034E-05
-1.446E-07
-1.363E-07
-1.124E-07
NO
H02
PAN
ALK4
DIAL
9.092E-05
3.793E-05
9.178E-03
9.340E-03
5.757E-05
2.854E-07
-2.814E-07
-1.344E-05
-7.787E-06
-1.614E-07
0
HN04
RCHO
R02N
XYLE
1.531E-10
2.040E-05
9.202E-04
1.142E-06
5.691E-06
-9.130E-07
-1.062E-07
-7.454E-07
-1.245E-08
-3.516E-08
03
H202
PC03
R202
TMBZ
2.596E-01
9.247E-03
6.908E-06
8.319E-06
5.289E-09
7.795E-05
6.673E-06
-4.026E-08
-8.625E-08
-8.322E-11
N03
R02
PPN
ALK7
R02P
2.495E-06
5.476E-05
2.724E-03
3.350E-03
7.974E-09
2.209E-08
-3.768E-07
-3.358E-06
-5.326E-06
-2.674E-10
N205
RC03
ACET
ALKN
BZO
2.553E-06
3.006E-05
1.022E-02
2.432E-03
1.011E-08
2.131E-08
-1.822E-07
3.732E-06
•1.309E-07
8.023E-10
HN03
ROOK
MGLY
ETHE
NPHE
3.549E-02
1.101E-02
1.268E-04
5.209E-04
1.228E-04
9.118E-06
1.221E-05
-3.476E-07
-1.504E-06
-1.169E-06
0*SD
HCHO
MEK
PRPE
PHEN
1.457E-15
8.892E-03
1.745E-02
2.213E-06
2.057E-07
-2.036E-07
-1.458E-06
3.605E-06
-2.523E-08
-2.043E-09
OH
R02R
GLYX
TBUT
BZN2
1.718E-07
4.530E-05
1.045E-04
O.OOOE-01
3.223E-08
8.796E-08
•2.779E-07
-2.899E-07
O.OOOE-01
7.059E-10
HONO
ALD2
GC03
TOLU
NRHC
6.509E-06
4.212E-03
1.620E-07
1.973E-03
4.747E-02
1.927E-08
-4.925E-08
-1.425E-09
-3.042E-06
O.OOOE-01
THE REACTION RATES ARE
 8.15E-04 6.94E-03 5.03E-09 1.15E-09 6.83E-04 3.40E-05 6.15E-06 1.20E
 6.04E-03 7.22E-05 9.47E-06 6.29E-05 1.45E-07 4.07E-07 2.80E-07 6.64E
 2.07E-08 3.01E-05 6.15E-06 6.20E-06 4.04E-07 4.08E-07 1.75E-06 3.93E
 4.44E-09 7.29E-06 3.33E-06 6.07E-06 1.26E-05 2.03E-05 2.19E-08 4.99E
 5.62E-06 2.57E-06 4.29E-04 4.57E-06 1.93E-07 9.02E-09 7.09E-06 1.24E
 4.87E-07 4.56E-06 3.35E-07 3.05E-07 2.60E-10 2.91E-06 1.66E-07 3.05E
 7.79E-06 5.33E-06 1.30E-06 1.17E-06 1.92E-07 9.26E-11 1.52E-07 8.54E
 6.03E-06 1.10E-06 4.02E-07 9.00E-11 2.48E-10 1.44E-08 1.08E-08 2.03E
 4.38E-07 9.63E-07 3.52E-08 8.32E-11 6.73E-08 5.38E-07 8.18E-09 1.34E
 2.88E-09 1.72E-06 1.71E-06 5.42E-09 1.93E-09 4.75E-12
                     THE PHOTOLYTIC RATE CONSTANTS ARE
                             3.401E-01    1.016E+00
                             1.422E-03    6.709E-05
                     THE CURRENT MIXING HEIGHT IS
                     THE CURRENT TEMPERATURE IS
                     THE CURRENT ZENITH ANGLE IS
                                      •12 1.01E
                                      •06 1.10E
                                      •06 5.62E
                                      •06 1.68E
                                       04 1.16E
                                      •06 2.72E
                                       06 1.40E
                                       12 6.88E
                                       09 6.46E
                                    05 9.97E
                                    06 1.30E
                                    05 3.08E
                                    05 2.83E
                                    06 1.68E
                                    08 3.93E
                                    06 6.74E
                                    11 O.OOE-
                                    13 1.06E-
                                  06 7.66E
                                  05 4.TOE
                                  05 5.40E
                                  07 4.20E
                                  06 7.66E
                                  08 1.80E
                                  10 1.11E-
                                  01  O.OOE
                                  09 5.38E
                               08 3.a3E
                               06 4.15E
                               04 9.20E
                               08 2.38E
                               07 1.27E
                               08 8.96E
                               06 4.65E
                               01 O.OOE
                               07 1.70E
                            0» 2.
                            05 1.
                            06 5.
                            05 4.
53E
76E
05E
16E
                                                                                                                               04 2.00E-07 6
                                                                                                                               07 5.47E
                                                                                                                               05 7.61E
                                                                                                                               01 O.OOE
                                                                                                                               09 6.06E
                                     -07
                                     •06
                                     -01
                                     -10
31E-05
76E-04
08E-06
89E-06
33E-07
26E-09
67E-09
04E-06
46E-09
9.272E+00
2.102E-04
1500.00
303.00
66.27
2.327E-02
1.953E-05



2.780E-04
2.793E-05



6.245E-02
3.204E-03



1.887E-04
7.062E-03



1.887E-04
1.673E-02



                                                                                                                6.830E-04
                                                   MAXIMUM 03    NOT REACHED, THE LAST ONE HOUR AVERAGE WAS  .25701 PPM.

                                                   MAXIMUM ONE HOUR AVE N02   =  .08230 CENTERED AT  855. LOT

-------
                                                                        TABLE  2-19 (CONTINUED)
                                   .300+-
N)
 I
CT>
c
0
N
C
E
N
T
R
A
T
I
0
N


P
P
H
                                   .270
                                  .240
                                  .210
                                  .180
                                  .150
                                  .120
                                  .090
                                  .060
                                  .030
                                                                                                                          0 00 0 0
                                                                                                                   0 0 00
                                                                                                             00 0 0
                                                                                                        00 0
                                                                                                  000 0
                                                                                             0 00 0
                                                                                          00
                                                                              00
                                                                             oo
                                         00
                                  .000+---
                                     800.
                                                                     1
                                                                     I
                                                                     I
                                                                     I
                                                                     +
                                                                     I
                                                               0 00 01
                                                                     I
                                                                     1
                                                                     +
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     +
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     •f
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     +
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     •f
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     +
                                                                     I
                                                                     I
                                                                     I
                                                                     I
                                                                     +
                                                                     I
                                                                     I
                                               900.
                                                        1000.
                                    1100.
                                                                03
      1200.     1300.      UOO.      1500.
               TIME (LOT)
  TEST PROBLEM #3 - OZIPM  "CALC" RUN
CONCENTRATION AS A FUNCTION OF TIME
                                                                                      1600.
                                                                                                1700.
                                                                                                             131  REACTION  MECHANISM
                                                                                                                                        1800.

-------
                                                                        TABLE 2-19 (CONTINUED)
KJ
 I
oo
c
0
N
C
E
N
T
R
A
T
I
0
N

P
P
H
                                   .100+-
                                   .090
                                   .080+
                                   .070+
                                   .060
                                   .050+
                                   .040
                                   .030
                                   .020
                                   .010
                                              0 0
                                                                            0
                                                                            00
                                                                             00
                                                                              00
                                                                               00
                                                                                  00
                                                                                                                                            I
                                                                                           0                                                I
                                                                                            000                                           I
                                                                                                 0000000000000000000000000 01
.000+---
   800.
                                                900.
                                                         1000.
                                    1100.     1200.     1300.      UOO.      1500.      1600.      1700.
                                                       TIME  (LOT)
                                          TEST PROBLEM #3  -  OZIPM  "CALC" RUN  -  131 REACTION MECHANISM
                                   N02  CONCENTRATION AS A FUNCTION OF TIME
                                                                                                                                          1800.

-------
                                                                               TABLE 2-20.  EXAMPLE #4
                                                                          OZOME ISOPLETH PLOTTING PACKAGE
                                                                             WITH OPTIONAL MECHANISMS

                                                                                     0 Z I P M

                                                                                    VERSION 3.1

                                                                                  SEPTEMBER, 1985
K)
 I
CTi

-------
                   THE INPUTS FOR THIS RUN ARE
                                                                      TABLE
to
I
TITL
MECH



ALK4
TMBZ
4.5
9.0
N02
0
0
0
NO
N02
NO
NO
N02
N205
N205
N02
N03
N03
03
03
0*SO
0*SD
NO
MONO
N02
N02
HN03
CO
03
NO
N02
HN04
HN04
03
H02
H02
N03
N03
H202
H202
R02
RC03
RC03
TEST PROBLEM

1.
42.
73.
AIK7
HCHO
7.0
1.0
HV

N02
N02
03
03
N03
NO
N03


N03
HV
HV
HV
HV


OH
HV

OH
OH
OH
OH
H02
H02

OH
H02
H02
H02
H02
H02
HV
OH
NO
NO
N02
132.
13.
46.
82.




1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
#4 - OZIPM "EKMA" RUN - 131 REACTION MECHANISM
17. 13. 0.
14. 15. 16.
47. 52. 61.
114.
ETHE PRPE TBUT TOLU
ALD2 RCHO MEK NRHC
2.0 3.0 4.0 7.0
2.0 3.0 4.0 1.0
1.NO 1.0
1.03
1.NO
1.N03
1.N02
1.N03
2.N02
2.N02
1.N205
1.N02 1. N03
2.HN03
1.NO 1. N02
1.NO
1.N02 1. 0
1.0
1.0*SO
2. OH
1.0
1.HONO
1.NO 1. OH
1.HONO -1. N02 1. HN03
1.HN03
1.N03
1.H02
1.H02
1.N02 1. OH
1.HN04
1.N02 1. H02
1.N02
1.0H
1.H202
1.H202
1.HN03
1.HN03
2. OH
1.H02
1.NO
1.NO
1.N02
303.
20.
69.

XYLE

8.0

1.00E 00
4.87E+07
1.37E+04
3.29E+03
2.68E+01
4.77E-02
2.75E+04
1.50E-04
1.71E+03
2.08E+00
3.00E-02
5.98E-01
1.00E 00
1.00E 00
1.00E 00
1.00E 00
6.50E+09
4.32E+10
9.75E+03
1.00E 00
1.17E-04
1.68E+04
1.89E+02
3.22E+02
1.00E+02
1.22E+04
2.02E+03
4.93E*00
5.91E+03
2.96E«00
4.46E+03
5.08E+03
4.46E»03
5.08E+03
1.00E 00
2.45E*03
1.14E+04
1.14E+04
7.57E+03

35.
71.





0
•1282
0
-894
1370
2450
•252
-529
-273
11379
0
1229
0
0
0
0
0
0
•833
0
0
•737
-778
0
942
•240
-773
10103
0
579
•771
-2971
•771
-2971
0
187
•180
-180
•180

-------
THE INPUTS FOR THIS RUM ARE
                                                  TABLE 2-20 (CONTINUED)
R02
RC05
ROOM
R02
R02
RC03
HCHO
HCHO
HCHO
HCHO
HCHO
AL02
ALD2
1.
A102
MC03
1.
MC03
MC03
HC03
MC03
PAN
RCHO
RCHO
1.
RCHO
PC03
1.
PC03
PC03
PC03
PC03
PPM
ACET
1.
ACET
MEK
1.
MEK
.5
GLYX
GLYX
.37
GLYX
.37
GC03
GC03
GPAN
GC03
GC03
H02
H02
HV
R02
RC03
RC03
HV
HV
OH
N03
H02
OH
HV
R02R
M03
NO
R02
N02
H02
R02
RC03

OH
HV
R02R
N03
NO
R02
N02
H02
R02
RC03

HV
R02R
OH
HV
R02R
OH
AL02
HV
OH
RC03
N03
GC03
N02
NO

H02
R02
40
41
42
43
44
45
46
47
48
49
50
51
52
1. R02
53
54

55
56
57
58
59
60
61
1. R02
62
63

64
65
66
67
68
69
1. R02
70
71
1. R02
72
1
1
1



2
1
1
1
1
1
1

1
1

1
1
.
1
1
1
1

1
1

1
1
.







1.
.5 HCHO
73
74

75
.H02
.H02
.H02



.H02
.CO
.H02
.HN03
.R02R
.MC03
.CO *

.HN03
.N02 *

.PAN
.ROOH
5H02
.H02
.MC03
.RC03
.ALD2*

.HN03
.N02 *

.(• N
.ROOH
5H02
.H02
.PC03
.MC03*

.MGLY
.MC03*

5R02R*
.5
. 13HCHO
.63H02 *

1

.HN03*


1.



1.

1.
1.
1.
1.
1.

1.
1.


.
.
.
.
.
.

.
.


1.
1.
1.
1.
1.

1.
1.

1.5
PC03
1.87
1.26

.63


OH



CO

CO
H02
R02
RC03
HCHO

MC03
HCHO


HCHO
HCHO
HCHO
N02
PC03
H02

PC03
AL02


AL02
ALD2
AL02
N02
HCHO

R02R
ALD2

R02
1.
CO
CO

H02









1.


1.

1.
1.



1.
1.
1.

1.

1.
1.



1.
1.
1.
1.

1.
1.

.5
RC03

.37

1.26









CO


H02

RC03
R02R



R02
RC03
RC03

CO

RC03
R02R



R02
RC03
RC03
RC03

R02
RC03

MC03


GC03

CO
4
4
1
1
4
3
1
1
1
8
1
2
1

3
1

7
4
4
3
2
2
1

3
1

7
4
4
3
.43E*03
.43E+03
.OOE 00
.48E+00
.43E+03
.69E+03
.OOE 00
.OOE 00
.33E+04
.82E-01
.48E+01
.36E+04
.OOE 00

.69E+00
.14E+04

.57E+03
.43E+03
.43E+03
.69E+03
.21E-02
.93E*04
.OOE 00

.63E+00
.14E+04

.57E+03
.43E+05
.43E+03
.69E+03
2.21E-02
1

3
1

1

1
1

8
.OOE 00

.39E+02
.OOE 00

.46E+03

.OOE 00
.70E+04

.88E-01
0.
0.
0.
0.
0.
0.
0.
0.
0.
2060.
0.
-250.
0.

1427.
-180.

-180.
0.
0.
0.
13542.
-252.
0.

1432.
-180.

-180.
0.
0.
0.
13542.
0.

1125.
0.

745.

0.
0.

2058.
.37 RC03
76
77
78
79
80
1
1
1
1
.
.GPAN
.N02
.GC03
.ROOH
5H02

1.
1.
1.
1.

H02
N02
CO
CO

1.
1.

1.

CO
RC03

R02
7
1
2
4
4
.57E+03
.14E+04
.21E-02
.43E+03
.43E«03
•180.
-180.
13542.
0.
0.

-------
                    THE  INPUTS  FOR  THIS RUN ARE
                                                                      TABLE  2-20 (CONTINUED)
ro
 I
GC03
HGLY
1.
HGLY
MGLY
1.
ALK4
.34
ALK7
.36
ALKN
.48
R02N
R02N
R02N
R02N
R202
R202
R202
R202
R02R
R02R
R02R
R02R
ETHE
.22
ETHE
ETHE
1.
ETHE
1.
PRPE
1.
PRPE
.06
PRPE
.2
PRPE
1.
TBUT
TBUT
.12
TBUT
TBUT
1.
TOLU
.4
DIAL
DIAL
1.
RC03
HV
RC03
OH
N03
RC03
OH
ACET
OH
ACET
OH
ALD2
NO
H02
R02
RC03
NO
H02
R02
RC03
NO
H02
R02
RC03
OH
ALD2
03
0
R02R
N03
R02
OH
R02
03
OH
0
H02
N03
R202
OH
03
OH
0
N03
R02
OH
DIAL
OH
HV
RC03
81
82

83
84

85 .
.44 MEK
86 .
.88 MEK
87
1
1

1
1

.H02
.MC03*

.MC03
.HN03*

19HCHO*

.07
02HCHO*

1
.16 HCHO
88
89
90
91
92
93
94
95
96
97
98
99
100

101
102
1. R02
103

104

105 .
.17 H02
106
.6 R02R
107
1. R02
108
109
.21 H02
110
111

112 .
.84 R02
113
114

1
1
1
1
1
1
1
1
1
1
.
.
1

i
1

1

1

.18
.N02 *
1.39
.ALKN
.ROOM
.R02
.RC03
.N02
.ROOH
.R02
.RC03
.N02
.ROOH
5H02
5H02
.R02R*

.HCHO
.HCHO*

.N02 *

.R02R*

64HCHO*

.

1

1
1

1
1

.13
6ACET*
.4
.N02 *

.R02R
.AL02*
.27
.MEK
.N02 *

16CRES*

1
1

.144
.PC03
.H02 *

1.
1.

1.
1.

.31
R02N
.03
R02N
.15
R202

1.
.5
.5




1.

1.
1.
1.

.12
1.

2.

1.

.5
R02R
.4
CO
1.

2.
.15
R02
.4
2.

.16
MGLY
1.
1.

CO
H02

CO
MC03

ALD2
.93
ALD2
.82
MEK
1.39

MEK
H02
H02




H02

R02
RC03
R02

H02
H02

HCHO

HCHO

ALD2
.13
HCHO
.6
HCHO

ALD2
CO
.30
H02
ALD2

H02
.114
RC03
CO

1.
1.

1.
1.

.17
R02R
.25
R02R
1.05
R02


1.
1.








1.56

.42
1.

1.

1.

.28
R02
.2
R02
1.

1.
.27
HCHO

1.

.84
GL'rX

1.

RC03
CO

RC03
CO

RCHO
.6
RCHO
.84
RCHO



MEK
MEK








HCHO

CO
CO

R202

ALD2

CO

ALD2

ALD2

R02
R02R


R202

R02R


MC03

3.69E+03
1

2
3

4
.OOE CO

.51E+04
.69E+00

.76E+03
R202 1.6
9
.11E+03
R202 1.84
3

1
4
1
4
1
4
1
4
1
4
1
4
1

2
1

.OOE+03

.14E+04
.43E+03
.48E+00
.43E+03
.14E+04
.43E»03
.48E+00
.43E+03
.14E+04
.43E+03
.48E+00
.43E+03
.26E+04

.57E-03
.08E+03

1.62E-01

3

1

5

1

9
2

3
5

9

4
1


.89E*04

.67E-02

.88E+03

.12E+01

.42E+04
.96E-01

.45E+04
.61E+02

.14E+03

.43E+04
.OOE 00

0
0

0
1427

353
R02
288
R02
709

•180
0
0
0
•180
0
0
0
-180
0
0
0
-411

2634
792

2923

•504

2105

324

1935

•549
1137

•10
975

•322

0
0


-------
                                                  TABLE 2 20 (CONTINUED)
THE INPUTS FOR THIS RUN ARE
XYLE OH
.83 R02
THBZ OH
.83 R02
CRES OH
1. R02
CRES NC3
R02P NO
R02P H02
R02P R02
R02P RC03
BZO N02
BZO H02
BZO
PHEN OH
1. R02
PHEN N03
NPHE N03
BZN2 N02
BZN2 H02
BZN2
NRHC
ZENITH
1.
1.0
13.
2.3
14.
25.
15.
6.45E-02
16.
1.26E-03
20.
.19
35.
6.25E-04
42.
6.25E-04
46.
2.33E-03
47.
4.51E-03
52.
2.58E-04
61.
7.26E-04
69.
7.05E-05
71.
115
.17CRES*
.65 DIAL .316
116
.17CRES*
.49 DIAL .86
117

118
119
: 1^0
121
122
123
124
125
126

127
128
129
130
131
132
17.
1.0
1.0
2.3
3.3
20.
30.
5.52E-02
7.43E-02
4.56E-03
5.98E-04
.20
.18
9.08E-04
5.12E-04
9.08E-04
5.12E-04
3.65E-03
1.81E-03
5.59E-03
3.97E-03
5.87E-04
1.63E-04
1.19E-03
5.53E-04
1.34E-04
4.98E-05
1.9IE-04
.2MGL1T*

1.HN03
1.NPHE
1.ROOH
.5H02
.5H02
1.NPHE
1.PHEN
1.PHEN
.2GLYX*

I . HN03
1.HN03

1.*PHE
I.NPht
1.NRHC

1.0
1.0
2.3
4.1
20.
36.
5.53E-02
8.90E-02
4.45E-03
2.80E-04
.20
.18
9.03E-04
4.31E-04
9.03E-04
4.31E-04
3.62E-03
1.41E-03
5.57E-03
3.57E-03
5.79E-04
1.01E-04
1.18E-03
4.27E-04
1.32E-04
3.55E-05
1 . 89E • 04
.17 H02
MGLY .095
.17 H02
MGLY
.15 R02P

1. BZO


1. R02
1. RC03



.15 R02P

1. BZO
1. BZN2





1.0
1.0
2.3
2.8
21.
26.
5.56E-02
6.60E-02
4.12E-03
1.54E-04
.20
.19
8.82E-04
3.83E-04
8.82E-04
3.83E-04
3.53E-03
1.10E-03
5.50E-03
3.43E-03
5.51E-04
5.98E-05
1.14E-03
3.31E-04
1.27E-04
2.49E-C";
1.82E-04
.83 R02R
GLTX
.83 R02R

.8S R02R









.85 R02R








1.0

2.3

21.

5.61E-02 5

3.56E-03 2

.20

3.62E+04 -

9.16E+04

5.91E+04

3.25E+04
1.14E+04 -
4.43E+03
1.48E+00
4.43E+03
2.22E+04
4.«3E*03
6.0CE-02
4.14E-04

5.62E+03
5.62E+03
2.22E+04
4.43E->03
6.00E-02
1 OOE-10

1.0 1.0

2.4 2.6

22. 23.

.71E-02 5.99E

116

0

0

0
180
0
0
0
0
0
0
0

0
0
0
0
0
0







-02

.86E-03 2.06E-03

.19 .19

8.45E-04 7.91E-04 7.18E

8.45E-04 7

3.36E-03 3

5.38E-03 5

5.01E-04 4


.91E-04 7.18E

.11E-03 2.77E

.19E-03 4.91E

.36E-04 3.53E

1.08E-03 9.94E-04 8.75E

1.18E-04 1

1.69E-04 1

.06E-04 8.97E

.SIE-G- 1.28E



•04

-04

•03

-03

-04

-04

•05

•04

-------
                                                                      TABLE 2-20 (CONTINUED)



                    THE  INPUTS  FOR  THIS RUN ARE



                               1.01E-04  7.11E-05  5.07E-05  3.56E-05
K)
I
-O
73.
8.97E-03
82.
1.98E-02
114.
5.25E-02
PLAC
WASHINGTON.
OKU
REAC
.260
.030
INIT
CO
1.00
EMIS
.15
TRAN
.001
.080
.030
.020
EKMA
.000
7.79E-03
9.88E-03
1.72E-02
2.17E-02
6.38E-02
4.70E-02
39.000
O.C.
250.
13.
.230
.030
1.


-5.
.15

.260
.030
.300
.000
.210
.060
7.81E-03
1.09E-02
1.72E-02
2.37E-02
6.36E-02
4 . 29E - 02
77.00

1000.
.25
.020
.020



.10
.15
.060
.230
.030
.200
.040
8.0
.001
7.87E-03
9.73E-03
1.74E-02
2.14E-02
6.29E-02
4.27E-02
5.0

800.

.040
.000



.10
.075
-13.
.020
,020
.020
.020

.030
7.97E-03

1.76E-02

6.15E-02

1986.

1200.

.020
.000



.10
.075
•13.
.040
.000
.010
.000
1.0

8.17E 03

1.80E-02

5.95E-02

8.0



.180
.090



.05


.020
.000
.000
.000


8.46E-03

1.87E-02

5.66E-02

21.



.080




.05


.180
.090
.100
.290



-------
                                                TABLE 2-20 (CONTINUED)
THE REACTIONS
                                                                                                 RATE CONSTANT  ACT. ENERGY(K)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
N02
0
0
0
NO
N02
NO
NO
N02
N205
N205
N02
N03
N03
03
03
0*SD
0*SO
NO
HONO
N02
N02
HN03
CO
03
NO
N02
HN04
HN04
03
H02
H02
N03
N03
H202
H202
R02
RC03
RC03
R02
RC03
ROOH
R02
R02
RC03
HCHO
HCHO
HCHO
HCHO
HCHO
                       N02
                       N02
                       03
                       03
                       N03
                       NO
                       N03
                       N03
                       OH
                       OH
                       OH
                       OH
                       OH
                       H02
                       H02

                       OH
                       H02
                       H02
                       H02
                       H02
                       H02

                       OH
                       NO
                       NO
                       N02
                       H02
                       H02

                       R02
                       RC03
                       RC03
                       OH
                       N03
                       H02
   NO
   03
   NO
   N03
   N02
   N03
   N02
   N02
   N205
   N02
   HKI03
   NO
   NO
   N02
   0
   0*SO
   OH
   0
   HONO
   NO
   HONO
   HN03
   N03
   H02
   H02
   N02
   HN04
   N02
   N02
  OH
   H202
  H202
  HN03
   HN03
  OH
  H02
  NO
  NO
  N02
  H02
  H02
  H02
2 H02
  CO
  H02
  HN03
  R02R
 N03

 N02

 0
                                                                OH
                                                                N02
OH

H02
             HN03
               OH
CO

CO
H02
R02
CO
1.000E+00
4.870E+07
1.370E+04
3.290E+03
2.680E+01
4.770E-02
2.750E+04
1.500E-04
1.710E+03
2.080E+00
3.000E-02
5.980E-01
1.000E+00
1.000E+00
1.000E+00
1.000E+00
6.500E+09
4.320E+10
9.750E+03
1.000E+00
.170E-04
.680E+04
.890E+02
.220E+02
.OOOE+02
.220E+04
2.020E+03
4.930E+OC
5.910E+03
2.960E*00
4.460E+03
5.080E+03
4.460E+03
5.080E+03
1.000E+00
2.450E+03
1.140E+04
1.140E*04
7.570E+03
4.430E+03
4.430E+03
1.000E+00
1.480E+00
4.430E+03
3.690E+03
1.000E+00
1.000E+00
1.330E+04
8.820E-01
1.480E+01
O.OOOE-01
-1.282E+03
O.OOOE-01
-8.940E*02
1 .370E+03
2.450E+03
-2.520E+02
-5.290E+02
-2.730E+02
1.138E*04
O.OOOE-01
1.229E+03
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
-8.330E+02
O.OOOE-01
O.OOOE-01
-7.370E+02
-7.780E+02
O.OOOE-01
9.420E+02
-2.400E+02
-7.730E+02
1.010E+04
O.OOOE-01
5.790E+02
-7.710E+02
-2.971E+03
-7.710E+02
-2.971E+03
O.OOOE-01
1.870E+02
-1.800E+02
-1.800E+02
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
O.OOOE-01
2.060E+03
O.OOOE-01

-------
                                                                       TABLE 2-20 (CONTINUED)
                      THE REACTIONS
10
 I
51
52
53
54
55
56
57
58
59
60
61
62
63
(A
65
66
67
68
69
70
71
AL02 +
AL02
AL02
MC03
MC03
MC03
MC03
MC03
PAN
RCHO +
RCHO
RCHO +
PC03 +
PC03 +
PC03 +
PC03 +
PC03 +
PPN
ACET
ACET +
HFK
OH

N03
NO
N02
H02
R02
RC03

OH

N03
NO
N02
H02
R02
RC03


OH

72

73
74

75

76
77
78
79
80
81
82
83
84
85
                       86
                       87

                       88
                       89
M6K   +

GITX
GLYX  +

GLYX  +

GC03  +
GC03  +
GPAN
GC03  +
GC03  +
GC03  +
HGLY
MGLY  +
MGLY  +
ALK4  +
                                 ALK7 +
          ALKN

          R02N
          R02N
OH


OH

N03

N02
NO

H02
R02
RC03

OH
N03
OH


OH



OH

NO
H02
MC03
CO
R02
HN03
N02
PAN
ROOH
0.5 H02
H02
MC03
RC03
AL02
R02
HN03
N02
PPN
ROOH
0.5 H02
H02
PC03
MC03
R02
MGLY
HC03
R02
1.5 R02R
0.5 HCHO
0.13 HCHO
0.63 H02
HN03
0.37 RC03
GPAN
N02
GC03
ROOH
0.5 H02
H02
MC03
HC03
HN03
0.19 HCHO
0.44 HEK
1.6 R02
. 2 HCHO
0.88 HEK
1.84 R02
N02
0.16 HCHO
ALKN
ROOH
4-
4-

+
4

4-
4-
4
4-
4-
4-

4-
4-

4-
4-
4-
4-
4-

4
4-

+ 1.5
+ 0.5
+ 1.87
+ 1.26
+ 0.63


+
4
+
4
4
+
4-
4
+ 0.31
+ 0.07

+ . 3
+ 0.18

+ 0.15
+ 1.39

4
RC03
HCHO

MC03
HCHO

HCHO
HCHO
HCHO
N02
PC03
H02

PC03
ALD2

ALD2
AL02
ALD2
N02
HCHO

R02R
AL02

R02
PC03
CO
CO
H02


H02
N02
CO
CO
CO
H02
CO
HC03
ALD2
R02N

ALD2
R02N

HEK
R202

HEK

+ H02

+ RC03
+ R02R


+ R02
+ RC03
+ RC03

+ CO

+ RC03
+ R02R


+ R02
+ RC03
+ RC03
+ RC03

+ R02
+ RC03

+ 0.5 HC03
+ RC03

+0.37 GC03
+ 1.26 CO


+ CO
+ RC03

+ R02
+ RC03
+ CO
+ RC03
+ CO
+ 0.17 RCHO
+0.93 R02R

+ 0.25 RCHO
+0.82 R02R

+1.5 RCHO
+ 1.39 R02



+ R02R


+ R02






+ R02R


+ R02





+ R02R


+ R02R

+ 0.5 ALD2


+0.37 RC03
+0.37 GC03







+ RC03

+ RC03
+ 0.34 ACET
+ 0.60 R202

+ 0.36 ACET
+ 0.84 R202

+ 0.48 AL02



2.3606+04
1. OOOE+00

3.6906+00
1.140E+04
7.5706+03
4.4306+03
4.430E+03
3.6906+03
2.2106-02
2.930E+04
1.0006+00

3.6306+00
1.1406+04
7.570E+03
4.430E+03
4.4306+03
3.690E+03
2.210E-02
1. OOOE+00

3.390E+02
1. OOOE+00

1.460E+03

1. OOOE+00
1.700E+04
8.8806-01

7.570E+03
1.140E+04
2.2106-02
4.430E+03
4.430E+03
3.690E+03
1.0006+00
2.5106+04
3.690E+00
4 . 760E+03


9.110E+03


3.000E+03

1.140E+04
4.430E+03
                                                                                                                         RATE CONSTANT  ACT. ENERGY(IC)
-2.500E+02
 0.OOOE-01

 1.4276+03
-1.8006+02
-1.8006+02
 0.OOOE-01
 0.0006-01
 0.0006-01
 1.3546+04
-2.5206+02
 0.OOOE-01

 1.4326+03
-1.8006+02
-1.800E+02
 0.0006-01
 0.0006-01
 0.0006-01
 1.3546+04
 0.OOOE-01

 1.1256+03
 0.0006-01

 7.4506+02

 0.OOOE-01
 0.OOOE-01

 2.0586+03

-1.800E+02
-1.800E+02
 1.3546+04
 0.0006-01
 0.OOOE-01
 0.OOOE-01
 0.OOOE-01
 0.OOOE-01
 1.427E+03
 3.530E+02
                                                                                                                                         2.880E+02
                                                                                                        7.090E+02

                                                                                                       -1.8006+02
                                                                                                        0.0006-01

-------
                                                                        TABLE 2-20 (CONTINUED)
                       THE REACTIONS
                                                                                        RATE CONSTANT  ACT. ENERGY(K)
ro
 I
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
1C7
108
109
110
111
112
113
114
115
R02N
R02N
R202
R202
R202
R202
R02R
R02R
R02R
R02R
ETHE
ETHE
ETHE
ETHE
PRPE
PRPE
PRPE
PRPE
TBUT
TBUT
TBUT
TBUT
TOLU
DIAL
DIAL
XYLE
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
4
•f

4
R02
RC03
NO
H02
R02
RC03
NO
H02
R02
RC03
OH
03
0
N03
OH
03
0
N03
OH
03
0
N03
OH
OH

OH
                       116

                       117
                       118
                       119
                       120
                       121
                       122
                       123
                       124
                       125
                       126
                       127
                       128
                       129
                       130
                       131
                       132
TMBZ  +

CRES  +
CRES  +
R02P  +
R02P  +
R02P  +
R02P  +
BZO   +
BZO   +
BZO
PHEN  +
PHEN  +
NPHE  +
BZN2  *
BZN2  +
BZN2
NRHC
OH

OH
N03
NO
H02
R02
RC03
N02
H02

OH
N03
N03
N02
H02
0.5
0.5






0.64
0.17
0.6
0.6




0.21


0.16
0.84


0.17
0.65
0.17
0.49
0.2



0.5
0.5



0.2






R02
RC03
N02
ROOH
R02
RC03
N02
ROOH
H02
H02
R02R
HCHO
HCHC
R02
N02
R02R
HCHO
H02
ACET
R02R
N02
R02
R02R
AL02
H02
MEK
N02
CRES
R02
PC03
H02
CRES
DIAL
CRES
DIAL
MGLY
HN03
NPHE
ROOH
H02
H02
NPHE
PHEN
PHEN
GLYX
HN03
HN03

NPHE
NPHE
NRHC
4
4
4
4
4
4
4
4

4
4
+
+
4
4
4

4
4
4
4
4
4
+0
4
4
4
+0
•»
•f
+
-f


+
+



+
•f
-f




0.5
0.5


0.12


2

0.5
0.13
0.4
0.4


2
0.15
0.27
0.4
2
0.16
.144


0.17
.316
0.17
0.86
0.15








0.15






H02
H02
H02
R02
RC03
R02
H02
H02

HCHO
HCHO
ALD2
R02R
HCHO
CO
HCHO

ALD2
CO
R02
H02
ALD2
H02
MGLY
RC03
CO
H02
MGLY
H02
MGLY
R02P
BZO


R02
RC03



R02P
BZO
BZN2




4
4

4 1.56
+ 0.42
4

4
4
4 0.28
+ 0.13
+ 0.2
+ 0.6
4

4
+ 0.27
«• 0.3

4
+ 0.84
+0.114

4
+ 0.83
+ . 95
+ 0.83

+ 0.85








+ 0.85






MEK
ME<

HCHO
CO
CO

R202
ALD2
CO
R02
ALD2
R02
ALD2

R02
R02R
HCHO

R202
R02R
GLYX

MC03
R02R
GLYX
R02R

R02R








R02R








+ 0.22 ALD2

+ R02R

+ R02
+ R02
+ . 6 OH

+ 0.2 H02

+ R202


+ 0.12 OH


+ R02
+ 0.4 DIAL


+ RC03
+ 0.83 R02

+ 0.83 R02

+ R02








+ R02






1
4
1
4
1
4
1
4
1
4
1
2
1

1
3
1

5

1

9
2

3
5
9

4
1
3

9

5
3
1
4
1
4
2
4
6
4
5
5
2
4
6
1
.480E+00
.430E+03
.140E+04
.430E+03
.480E+00
.430E+03
.140E+04
.430E+03
.480E+00
.430E+03
.260E+04
.570E-03
.080E+03

.620E-01
.890E+04
.670E-02

.880E+03

.120E+01

.420E+04
.960E-01

.450E+04
.610E+02
.140E+03

.430E+04
.OOOE+00
.620E+04

.160E+04

.910E+04
.250E+04
.140E+04
.430E+03
.480E+00
.430E+03
.220E+04
.430E+03
.OOOE-02
. 140E+04
.620E+03
.620E+03
.220E+04
.430E+03
.OOOE-02
.OOOE-10
O.OOOE-01
O.OOOE-01
-1.800E+02
O.OOOE-01
O.OOOE-01
O.OOOE-01
-1.800E+02
O.OOOE-01
O.OOOE-01
0
-4
2
7

2
-5
2

3

1

-5
1

•1
9
•3

0
0
-1

0

0
0
-1
0
0
0
0
0
0
0
0
0
0
0
0
0
.OOOE-01
.110E+02
.634E+03
.920E+02

.923E+03
.040E+02
.105E+03

.240E+02

.935E+03

.490E+02
.137E+03

.OOOE+01
.750E+02
.220E+02

.OOOE-01
.OOOE-01
.160E+02

.OOOE-01

.OOOE-01
.OOOE-01
.800E+02
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01
.OOOE-01

-------
                                                                      TABLE  2-20  (CONTINUED)




                                                             THE  FOLLOWING PHOTOLYSIS RATE CONSTANTS ARE USED


                            REACTION   SPECIES                                           ZENITH ANGLE (DEC)

                              NO.                   0         10        20        30        40        50        60        70        78        86





                                1        N02    6.00E-01  5.95E-01  5.86E-01  5.64E-01  5.32E-01  4.85E-01  4.09E-01  2.88E-01  1.55E-01  3.49E-02


                               13        N03    1.38E+00  1.37E+00  1.35E+00  1.30E+00  1.28E+00  1.26E+00  1.14E+00  9.51E-01  6.36E-01  9.77E-02


                               14        N03    1.20E+01  1.19E+01  1.23E+01  1.18E+01  1.17E+01  1.12E+01  1.02E+01  8.65E+00  5.59E+00  9.07E-01


                               15        03     3.31E-02  3.29E-02  3.26E-02  3.16E-02  3.04E-02  2.91E-02  2.64E-02  2.KE-02  1.38E-02  2.30E-03


                               16        03     2.74E-03  2.65E-03  2.41E-03  2.01E-03  1.52E-03  9.99E-04  5.15E-04  1.72E-OA  4.35E-05  5.37E-06


                               20        HONO   1.20E-01  1.19E-01  1.17E-01  1.13E-01  1.01E-01  9.22E-02  7.77E-02  5.19E-02  2.79E-02  6.63E-03


                               35        H202   5.45E-04  5.37E-04  5.16E-04  4.77E-04  4.21E-04  3.48E-04  2.55E-04  1.48E-04  6.69E-05  1.34E-05


                               42        ROOM   5.45E-04  5.37E-04  5.16E-04  4.77E-04  4.21E-04  3.48E-04  2.55E-04  1.48E-04  6.69E-05  1.34E-05


                               46        HCHO   2.19E-03  2.15E-03  2.07E-03  1.90E-03  1.65E-03  1.34E-03  9.52E-04  5.22E-04  2.19E-04  3.84E-05


                               47        HCHO   3.35E-03  3.32E-03  3.22E-03  3.04E-03  2.76E-03  2.38E-03  1.84E-03  1.14E-03  5.54E-04  1.20E-04


V                             52        AL02   3.52E-04  3.45E-04  3.23E-04  2.83E-04  2.32E-04  1.71E-04  1.05E-04  4.70E-05  1.57E-05  2.09E-06
^j

00                             61        RCHO   7.14E-04  7.02E-04  (S.68E-04  6.09E-04  5.29E-04  4.24E-04  2.97E-04  1.59E-04  6.63E-05  1.16E-05


                               69        ACET   8.04E-05  7.86E-05  7.44E-05  6.66E-05  5.64E-05  4.35E-05  2.88E-05  1.44E-05  5.51E-06  8.69E-07


                               71        MEK    1.15E-04  1.12E-04  1.07E-04  9.53E-05  8.03E-05  6.21E-05  4.13E-05  2.05E-05  7.87E-06  1.24E-06


                               73        GLYX   4.67E-03  4.65E-03  4.61E-03  4.50E-03  4.34E-03  4.10E-03  3.67E-03  2.85E-03  1.69E-03  3.40E-04


                               82        MGLY   1.03E-02  1.02E-02  1.02E-02  9.93E-03  9.57E-03  9.07E-03  8.09E-03  6.25E-03  3.68E-03  7.47E-04


                              114        DIAL   3.83E-02  3.79E-02  3.68E-02  3.47E-02  3.16E-02  2.75E-02  2.15E-02  1.35E-02  6.66E-03  1.49E-03

-------
N)
 I
-O
            TABLE 2-20 (CONTINUED)


        TEST PROBLEM #4 -  OZIPM "EKMA" RUN -  131  REACTION MECHANISM





 PHOTOLYTIC RATE  CONSTANTS CALCULATED fOS



          WASHINGTON,  D.C.



 LATITUDE      39.000


 LONGITUDE    77.000


 TIME  ZONE    5.0


 DATE          8      21    1986


 TIME          800   TO   1800     LOCAL  DAYLIGHT  TIME





 DILUTION  DETERMINED FROM  THE FOLLOWING


 INVERSION HEIGHTS      INITIAL   250.      FINAL      1000.


 TIMING                 START      800.      STOP       1200.





 MIXING HEIGHTS (AT  THE BEGINNING OF  EACH  HOUR)


 TIME       800      900     1000     1100     1200


 HEIGHT     250.0   449.5   679.6  869.6   1000.0



 REACTIVITY


 EMISSIONS        ALK4  FRACTION  .260   ALK7 FRACTION  .230   ETHE FRACTION  .020


 EMISSIONS        PRPE  FRACTION  .O'iO   TBUT FRACTION  .020   TOLU FRACTION  .180


EMISSIONS        XYLE FRACTION  .080   TMBZ FRACTION  .030   HCHO FRACTION  .030


EMISSIONS       ALD2 FRACTION  .020   RCHO FRACTION  .000   MEK  FRACTION  .000


EMISSIONS       NRHC FRACTION  .090

-------
                                                                       TABLE  2-20  (CONTINUED)



                                                           SURFACE  LAYER   ALK4 FRACTION   .260   ALK7  FRACTION   .230   ETHE FRACTION   .020

                                                           SURFACE  LAYER   PRPE FRACTION   .040   TBUT  FRACTION   .020   TOLU FRACTION   .180

                                                           SURFACE  LAYER   KYLE FRACTION   .080   TMBZ  FRACTION   .030   HCHO FRACTION   .030

                                                           SURFACE  LAYER   ALD2 FRACTION   .020   RCHO  FRACTION   .000   MEK  FRACTION   .000

                                                           SURFACE  LAYER   NRHC FRACTION   .090

                                                           ALOFT           ALK4 FRACTION   .300   ALK7  FRACTION   .200   ETHE FRACTION   .020

                                                           ALOFT           PRPE FRACTION   .010   TBUT  FRACTION   .000   TOLU FRACTION   .100

                                                           ALOFT           XYLE FRACTION   .020   TMBZ  FRACTION   .000   HCHO FRACTION   .040

                                                           ALOFT           ALD2 FRACTION   .020   RCHO  FRACTION   .000   MEK  FRACTION   .000

                                                           ALOFT           NRHC FRACTION   .290

                                                           N02/NOX         .250
                                                           TRANSPORTED CONCENTRATIONS
to
J-,                                                         SURFACE LAYER         OZONE    .000      HYDROCARBON   .001    NOX      .000 PPM
O
                                                           SURFACE LAYER         CO      1.000

                                                           ALOFT                 OZONE    .060      HYDROCARBON   .030    NOX      .000 PPM



                                                           CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS)

                                                           SPECIES     HOUR          12345

                                                             VOC     FRACTION      .100  .100  .100  .050  .050

                                                             NOX     FRACTION      .150  .150  .150  .075  .075

-------
            TABLE  2-20 (CONTINUED)







EKHA  CALCULATIONS ARE PERFORMED  TO  ESTIMATE




SITE-SPECIFIC  VOC CONTROL  REQUIREMENTS







BASE  YEAR  OZONE                            .210 PPM




BASE  YEAR  NMOC/NOX                      8.000




ANTICIPATED CHANGE IN NOX                  .000 PERCENT




FUTURE OZONE TRANSPORTED ALOFT             .060 PPM




FUTURE NMOC TRANSPORTED ALOFT              .030 PPMC




FUTURE NOX TRANSPORTED ALOFT               .000 PPM




FUTURE OZONE IN THE  SURFACE LAYER          .000 PPM




FUTURE NMOC IN THE SURFACE LAYER           .001 PPMC




FUTURE NOX IN  THE  SURFACE  LAYER            .000 PPM









THE FOLLOWING SIMULATIONS WERE DONE.
NJ
1
03
*—•








NMOC

1.00000
1.06969
1.13349
.11335
.54299
.99075
.73470
.76186
.75745
NOX

.12500
.13371
.14169
.14169
.14169
.14169
.14169
.14169
.14169
RATIO

8.00000
8.00000
8.00000
.80000
3.83234
6.99258
5.18538
5.37711
5.34600
03

.19632
.20346
.20980
.02505
.07154
.18472
.11399
.12116
.11996
TIME

NOT MAX
NOT MAX
NOT MAX
1218.
NOT MAX
NOT MAX
NOT MAX
NOT MAX
NOT MAX
VOC CONTROL REQUIREMENT IS  33.2 PERCENT

-------
             3.   SPECIATION OF NONMETHANE ORGANIC COMPOUNDS

     Knowledge of NMOC  speciation is essential for modeling  urban  ozone
air quality with up-to-date  chemical mechanisms.   Most photochemical air
quality  simulation  models   require  NMOC  speciation  information  for
emissions,  initial  concentrations,   and boundary  concentrations.    The
speciation data needs to be compiled using the NMOC classification scheme
that is used  by  the specific mechanism  incorporated  into  the simulation
model.   The  NMOC classes  in the SAPRC/ERT OZIPM mechanism are  shown in
Table 3-1.  Also shown  in the table are the molecular weights and number
of carbons per molecule of the  surrogate  species  used to  represent each
class  of  compounds.   Photochemical  models  require this  information to
convert concentrations  and emissions from mass and molar carbon units to
molar units.
     The classification scheme shown in Table 3-1 is also recommended for
the  initial  compilation  of  data  for use  with the  condensed mechanism
since  proper  use  of that mechanism  requires  knowledge  of   the  splits
between the  two  alkane  classes,  the two higher alkene  classes,  and the
two higher  aromatic classes.   Final inputs  for  the  condensed mechanism
should be classified into  the classes shown in Table 3-2.

3.1  Assignment of Individual Species to Classes

     The assignment  of  individual organic species to the organic classes
in the  OZIPM mechanism  is shown in  Table 3-3.  Given detailed chemical
speciation for either emissions or ambient concentrations,  the individual
species should  be classified according to the assignments shown in the
table.   Unlike  the  Carbon Bond approach, where  almost all  species are
divided into two or more classes, all of the carbon in individual species
is assigned  to  one  compound class  in this  classification scheme.   The
only exceptions  to  this  are propane,  methanol,  and benzene,  which are
split  between the C4-C5 alkanes  and nonreactive  classes.   Also included
in the table are  estimates of  the  uncertainty  in the assignments.  The
uncertainty is expressed on  a scale  of 0 to 4, where 0 indicates that the
species  is treated  explicitly  in   the  mechanism,  and  4  indicates  that
reactivity is totally unknown.
                                    3-1

-------
                            TABLE 3-1

              NMOC CLASSES FOR THE OZIPM MECHANISM
Compound Class

Ethene
Terminal Alkenes
Internal Alkenes
C4-C5 Alkanes
C6+ Alkanes
Mono-AlkyIbenzenes
Di-AlkyIbenzenes
Tri-AlkyIbenzenes
Formaldehyde
Acetaldehyde
Higher Aldehydes
Ketones
Nonreactive
ETHE
PRPE
TBUT
ALK4
ALK7
TOLU
XYLE
TMBZ
HCHO
ALD2
RCHO
MEK
NROG
Molecular
 Weight

   28.
   42.
   56.
   65.
  100.
   92.
  106.
  120.
   30.
   46.
   58.
   72.
   15.
No. of Carbons
 Per Molecule

      2
      3
      4
      4.5
      7
      7
      8
      9
      1
      2
      3
      4
      1
                            TABLi' 3-2

            NMOC CLASSES FOR THE CONDENSED MECHANISM
Compound Class

Ethene
Higher Alkenes
C4+ Alkanes
Mono-Alkylbenzenes
Higher Aromatics
Formaldehyde
Higher Aldehydes
Ketones
Nonreactive
   ol
ETHE
ALKE
ALKA
TOLU
AROM
HCHO
ALD2
MEK
NROG
Molecular
 Weight

   28.
   47.6*
   84.9*
   92.
  111.6*
   30.
   46.
   72.
   15.
No. of Carbons
 Per Molecule

      2
      3.4*
      5.92*
      7
      8.4*
      1
      2
      4
      1
 ^Default values.  Speciated emissions inventory data should be
 used, if available, to determine more accurate values.
                               3-2

-------
                                TABLE 3-3

     ORGANIC SPECIES CLASSIFICATION FOR THE OZIPM CHEMICAL MECHANISM
ID No.
Compound Name
                   Uncertainty
Classification   Classification
43814
43820
43813
45225
45208
99016
45207
43218
46201
43213
98104
43268
98111
98113
98005
43245
98037
43267
99901
43224
43312
43269
43296
43276
43299
98033
43291
43280
43279
43234
98001
43274
98054
98055
43277
43271
43278
98110
43308
98108
98051
43452
43311
98002
98112
43310
1,2
1,]
i,:
i,:
i,:
i,:
i,:
i,:
i,<
1-1
i-i
i-i
i-i
i-i
1-1
i-i
1-1
1-1
i-<
i-i
i-',
1-1
2,;
2,;
2,;
2,;
2,;
2,:
2,:
2,:
2,:
2,:
2,<
2,<
2.'
2,'
2,
2-
2-
2-
2-
2-
2-
2-
2-
2-
         1,1-TRICHLOROETHANE
         1,2-TRICHLOROETHANE
         1-DICHLOROETHANE
         2,3-TRIMETHYLBENZENE
         2,4-TRIMETHYLBENZENE
         2-DICHLOROPROPANE
         3,5-TRIMETHYLBENZENE
         3-BUTADIENE
         4-DIOXANE
         BUTENE
         CHLOROBUTANE
         DECENE
         ETHOXY-2-PROPANOL
         HEPTANOL
         HEPTENE
         HEXENE
         METHYLCYCLOHEXANE
         NONENE
         OCTENE
         PENTENE
         T-2-0-4-TM-CYCLOPENTANE
         UNDECENE
         2,3-TRIMETHYLPENTANE
         2,4-TRIMETHYLPENTANE
         2,5-TRIMETHYLPENTANE
         2,5-TRIMETHYLHEXANE
         2-DIMETHYBUTANE
         3,3-TRIMETHYLPENTANE
         3,4-TRIMETHYLPENTANE
         3-DIMETHYL-l-BUTENE
         3-DIMETHYLBUTANE
         3-DIMETHYLPENTANE
         4,4-TRIMETHYL-l-PENTENE
         4,4-TRIMETHYL-2-PENTENE
         4-DIMETHYLHEXANE
         4-DIMETHYLPENTANE
         5-DIMETHYLHEXANE
         (-BUTOXYETHOXY)-ETHANOL
         BUTYLETHANOL
         BUTYLTETRAHYDROFURAN
         CHLOROTOLUENE
         ETHOXYETHYL ACETATE
         ETHOXYETHANOL
         ETHYL-1-BUTENE
         ETHYL-1-HEXANOL
         METHOXYETHANOL
                            NONREACTIVE             1
                            NONREACTIVE             1
                            NONREACTIVE             1
                            TRI-ALKYL BENZENE       1
                            TRI-ALKYL BENZENE       1
                            NONREACTIVE             1
                            TRI-ALKYL BENZENE       0
                            INTERNAL ALKENES        2
                            C6+ ALKANES             2
                            TERMINAL ALKENES        1
                            C4-C5 ALKANES           2
                            TERMINAL ALKENES        3
                            C6+ ALKANES             2
                            C6+ AIKANES             1
                            TERMINAL ALKENES        3
                            TERMINAL ALKENES        3
                            C6+ ALKANES             1
                            TERMINAL ALKENES        3
                            TERMINAL ALKENES        3
                            TERMINAL ALKENES        2
                            C6+ ALKANES             1
                            TERMINAL ALKENES        3
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            TERMINAL ALKENES        2
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            TERMINAL ALKENES        3
                            INTERNAL ALKENES        3
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            C6+ ALKANES             2
                            C6+ ALKANES             1
                            C6+ ALKANES  .           2
                            MONO-ALKYL BENZENE      2
                            C6+ ALKANES             3
                            C6+ ALKANES             2
                            TERMINAL ALKENES        2
                            C6+ ALKANES             1
                            C6+ ALKANES             2
                                    3-3

-------
                          TABLE 3-3 (continued)
ID No.
Compound Name
43229  2-METHYL PENTANE
98076  2-METHYL-3-HEXANONE
98004  2-METHYL-2-PENTENE
43228  2-METHYL-2-BUTENE
98040  2-METHYL-1-PENTENE
43225  2-METHYL-l-BUTENE
43275  2-METHYLHEXANE
98032  3,5,5-TRIMETHYLHEXANE
98105  3-(CHLOROMETHYL)-HEPTANE
99021  3-CARENE*
98041  3-HEPTENE
43230  3-METHYL PENTANE
43223  3-METHYL-l-BUTENE
43270  3-METHYL-T-2-PENTENE
43211  3-METHYL-1-PENTENE
43298  3-METHYLHEPTANE
43295  3-METHYLHEXANE
43293  4-METHYL-T-2-PENTENE
43297  4-METHYLHEPTANE
98042  4-NONENE
45221  A-METHYLSTYRENE
98025  A-PINENE*
98097  A-TERPINEOL*
43503  ACETALEHYDE
43404  ACETIC ACID
43551  ACETONE**
43702  ACETONITRILE
43206  ACETYLENE
43505  ACROLEIN (ACRYLIC ALDHYDE)
43704  ACRYLONITRILE
98085  ALKYL SUBSTITUTED CYCLOHEXANE
99001  ALLYL CHLORIDE
98015  ANTHRACENE
98020  B-METHYLSTYRENE
98026  B-PINENE*
45201  BENZENE

45402  BENZOIC ACID
98024  BENZYL CHLORIDE
99017  BROMODICHLOROMETHANE
99019  BROMOFORM
98080  BUTANDIOL
98074  BUTYL CELLOSOLVE
43510  BUTYRALDEHYDE
98086  C2 ALKYL DECALIN
98084  C2 ALKYL INDAN
43512  C5 ALDEHYDE
98075  C5 ESTER
98095  C6 ALDEHYDE
 Classification

C6+ ALKANES
KETONEi
INTERNAL ALKENES
INTERNAL ALKENES
TERMINAL ALKENES
TERMINAL ALKENES
C6+ ALKANES
C6+ ALKANES
C6+ ALKANES
INTERNAL ALKENES
INTERNAL ALKENES
C6+ ALKANES
TERMINAL ALKENES
INTERNAL ALKENES
TERMINAL ALKENES
C6+ ALKANES
C6+ ALKANES
INTERNAL ALKENES
C6+ ALKANES
INTERNAL ALKENES
TERMINAL ALKENES
INTERNAL ALKENES
INTERNAL ALKENES
ACETALDEHYDE
NONREACTIVE
KETONES
NONREACTIVE
NONREACTIVE
ACETALDEHYDE
ETHENE
C6+ ALKANES
ETHENE
TRI-ALKYL BENZENE
INTERNAL ALKENES
TERMINAL ALKENES
NONREACTIVE  70%
C6t ALKANES 30%
NONREACTIVE
MONO-ALKYL BENZENE
NONREACTIVE
NONREACTIVE
C6+ ALKANES
C6+ ALKANES
HIGHER ALDEHYDES
C6+ ALKANES
DI-ALKYL BENZENE
HIGHER ALDEHYDES
C4-C5 ALKANES
HIGHER ALDEHYDES
  Uncertainty
Classification

      1
      1
      2
      1
      3
      2
      1
      1
      2
      3
      3
      1
      1
      2
      2
      1
      1
      2
      1
      3
      3
      3
      3
      0
      2
      1
      1
      2
      3
      3
      2
      3
      3
      3
      3
                                                    3
                                                    3
                                                    3
                                                    1
                                                    1
                                                    2
                                                    2
                                                    1
                                                    2
                                                    3
                                                    2
                                                    3
                                                    2
                                   3-4

-------
                          TABLE 3-3 (continued)
ID No.
Compound Name
                   Uncertainty
Classification   Classification
98093  C6 ESTER
98096  CARBITOL
98030  CARBON SULFIDE
43807  CARBON TETRABROMIDE
43804  CARBON TETRACHLORIDE
98031  CARBONYL SULFIDE
98087  CARVOMENTHENE*
98088  CARVONE*
43443  CELLOSOLVE ACETATE
99020  CHLORODIBROMOMETHANE
43825  CHLORODIFLUOROMETHANE (F-22)
43830  CHLOROFLUOROHYDROCARBONS
43803  CHLOROFORM
43827  CHLOROPENTAFLUOROETHANE (F-115)
43826  CHLOROTRIFLUOROHETHANE (F-13)
43217  CIS-2-BUTENF.
43227  CIS-2-PENTENE
43227  CIS-3-PENTENE
98019  CRYOFLOURANE  (F 114)
43264  CYCLOHEXANONE
43248  CYCLOHEXANE
43273  CYCLOHEXENE
43292  CYCLOPENTENE
43242  CYCLOPENTANE
43207  CYCLOPROPANE
98027  D-LIMONENE*
43320  DIACETONE ALCOHOL
99015  DIBENZOFURAN
98107  DIBUTYL ETHER
43823  DICHLORODIFLUOROMETHANE (F-12)
43802  DICHLOROMETHANE
43828  DICHLOROTETRAFLUOROETHANE
98062  DIETHYLCYCLOHEXANE
43450  DIMETHYL FORMAMTDE
98018  DIMETHYL ETHER
98059  DIMETHYLCYCLOHEXANE
45103  DIMETHYLETHYLBENZENE
98091  DIMETHYLHEPTANE
98012  DIMETHYLNAPHTHALENE
98017  DM-2,3,DH-1H-INDENE
99006  EPICHLOROHYDRIN
43202  ETHANE
43433  ETHYL ACETATE
43438  ETHYL ACRYLATE
43302  ETHYL ALCOHOL
43812  ETHYL CHLORIDE
43351  ETHYL ETHER
98106  ETHYL ISOPROPYL ETHER
43219  ETHYLACETYLENE
                            C6+ ALKANES
                            C6+ ALKANES
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTTVE
                            INTERNAL ALKENE
                            INTERNAL ALKENE
                            C6+ ALKANES
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            INTERNAL ALKENES
                            INTERNAL ALKENES
                            INTERNAL ALKENES
                            NONREACTIVE
                            KETONES
                            C6+ ALKANES
                            INTERNAL ALKENES
                            INTERNAL ALKENES
                            C4-C5 ALKANES
                            NONREACTIVE
                            INTERNAL ALKENES
                            HIGHER KETONE
                            DI-ALKYL BENZENE
                            C6+ ALKANES
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            C6+ ALKANES
                            DI-ALKYL BENZENE
                            C4-C5 ALKANES
                            C6+ ALKANES
                            TRI-ALKYL BENZENE
                            C6+ ALKANES
                            TRI-ALKYL BENZENE
                            TRI-ALKYL BENZENE
                            NONREACTIVE
                            NONREACTIVE
                            C4-C5 ALKANES
                            TERMINAL ALKENE
                            C4-C5 ALKANES
                            NONREACTIVE
                            C4-C5 ALKANES
                            C6+ ALKANES
                            ETHENE
                       3
                       2
                       4
                       0
                       0
                       1
                       3
                       3
                       3
                       1
                       1
                       3
                       1
                       0
                       0
                       1
                       1
                       1
                       1
                       2
                       1
                       2
                       2
                       1
                       1
                       3
                       3
                       3
                       1
                       0
                       1
                       0
                       1
                       4
                       1
                       1
                       1
                       1
                       3
                       3
                       2
                       2
                       3
                       3
                       1
                       1
                       1
                       1
                       3
                                   3-5

-------
                          TABLE 3-3 (continued)
                                                           Uncertainty
ID No.     Compound Name	           Classification   Classification
43721  ETHYLAMINE
45203  ETHYLBENZENE
43288  ETHYLCYCLOHEXANE
98057  ETHYLCYCLOPENTANE
99014  ETHYLENE DIBROMIDE
43601  ETHYLENE OXIDE
43815  ETHYLENE DICHLORIDE
43370  ETHYLENE GLYCOL
43203  ETHYLENE
98011  ETHYLNAPHTHALENE
43502  FORMALDEHYDE
99902  FURAN
43368  GLYCOL
43367  GLYCOL ETHER
99903  GLYOXAL**
43232  HEPTANE
98077  HEPTANONE
99007  HEXACHLOROCYCLOPENTADIENE
43231  HEXANE
43371  HEXYLENE GLYCOL
98044  INDAN
98048  INDENE
98115  ISOAMYL ISOBUTYRATE
43214  ISOBUTANE
43451  ISOBUTYL ISOBUTYRATE
43446  ISOBUTYL ACETATE
43306  ISOBUTYL ALCOHOL
98047  ISOBUTYLBENZENE
43215  ISOBUTYLENE
98036  ISOBUTYRALDEHYDE
99904  ISOMERS OF HEPTENE
43105  ISOMERS OF HEXANE
43106  ISOMERS OF HEPTANE
99905  ISOMERS OF HEXENE
45102  ISOMERS OF XYLENE
45105  ISOMERS OF BUTYLBENZENE
43108  ISOMERS OF NONANE
45106  ISOMERS OF DIETHYLBENZENE
43110  ISOMERS OF UNDECANE
43122  ISOMERS OF PENTANE
45104  ISOMERS OF ETHYLTOLUENE
43112  ISOMERS OF DODECANE
43107  ISOMERS OF OCTANE
43109  ISOMERS OF DECANE
99906  ISOMERS OF OCTENE
43243  ISOPRENE*
98043  ISOPROPYLBENZENE (CUMENE)
43444  ISOPROPYL ACETATE
43304  ISOPROPYL ALCOHOL
DI-ALKYL BENZENE        4
MONO-ALKYL BENZENE      1
C6+ ALKANES             1
C6+ ALKANES             1
NONREACTIVE             2
NONREACTIVE             2
NONREACTIVE             2
C4-C5 ALKANES           3
ETHENE                  0
TRI-ALKYL BENZENE       3
FORMALDEHYDE            0
DI-ALKYL BENZENE        3
C4-C5 ALKANES           3
C6+ ALKANES             2
FORMALDEHYDE            2
C6+ ALKANES             1
KETONES                 1
NONREACTIVE             2
C6+ ALKANES             1
C6+ ALKANES             2
DI-ALKYL BENZENE        3
TRI-ALKYL BENZENE       3
C6+ ALKANES             3
C4-C5 ALKANES           1
C6+ ALKANES             3
C4-C5 ALKANES           3
C4-C5 ALKANES           1
MONO-ALKYL BENZENE      1
TERMINAL ALKENES        2
HIGHER ALDEHYDES        1
INTERNAL ALKENES        3
C6+ ALKANES             1
C6+ ALKANES             1
INTERNAL ALKENES        3
DI-ALKYL BENZENE        3
MONO-ALKYL BENZENE      3
C6+ ALKANES             1
DI-ALKYL BENZENE        3
C6+ ALKANES             2
C4-C5 ALKANES           1
DI-ALKYL BENZENE        3
C6+ ALKANES             2
C6+ ALKANES             1
C6+ ALKANES             2
INTERNAL ALKENES        3
INTERNAL ALKENES        2
MONO-ALKYL BENZENE      1
C4-C5 ALKANES           3
C4-C5 ALKANES           1
                                  3-6

-------
                          TABLE 3-3 (continued)
ID No.
Compound Name
                   Uncertainty
Classification   Classification
98089  ISOPULEGONE*
98056  ISOVALERALDEHYDE
43119  LACTOL SPIRITS
98022  M-CRESOL (3-M-BENZENOL)**
98045  M-DIETHYLBENZENE
45212  M-ETHYLTOLUENE
45205  M-XYLENE
99008  MALEIC ANHYDRIDE
43201  METHANE
43432  METHYL ACETATE
43301  METHYL ALCOHOL

43445  METHYL AMYL ACETATE
43561  METHYL AMYL KETONE
43819  METHYL BROMIDE
43801  METHYL CHLORIDE
43552  METHYL ETHYL KETONE
98114  METHYL ISOBUTYRATE
43560  METHYL ISOBUTYL KETONE
43559  METHYL N-BUTYL KETONE
43209  METHYLACETYLENE
98016  METHYLANTHRACENE
43262  METHYLCYCLOPENTANE
43261  METHYLCYCLOHEXANF.
43272  METHYLCYCLOPENTENE
43805  METHYLENE BROMIDE
98010  METHYLNAPHTHALENE
45234  METHYLPROPYLBENZENE
43118  MINERAL SPIRITS
45801  MONOCHLOROBENZENE
43212  N-BUTANE
43305  N-BUTYL ALCOHOL
43435  N-BUTYL ACETATE
43238  N-DECANE
43255  N-DODECANE
43220  N-PENTANE
98063  N-PENTYLCYCLOHEXANE
43303  N-PROPYL ALCOHOL
45209  N-PROPYLBENZENE
45101  NAPHTHA
98046  NAPHTHALENE
99009  NITROBENZENE
43235  NONANE
98021  0-CRESOL (2-M-BENZENOL)**
45211  0-ETHYLTOLUENE
45204  0-XYLENE
43233  OCTANE
98023  P-CRESOL (4-M-BENZENOL)**
                            TERMINAL ALKENES
                            HIGHER ALDEHYDES
                            C6+ ALKANES
                            MOMO-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE
                            NONREACTIVE  50%
                            C4-C5 ALKANES 50%
                            C6+ ALKANES
                            KETONES
                            NONREACTIVE
                            NONREACTIVE
                            KETONES
                            C4-C5 ALKANES
                            KETONES
                            KETONES
                            ETHENE
                            TRI-ALKYL BENZENE
                            C6+ ALKANES
                            C6+ ALKANES
                            INTERNAL ALKENES
                            NONREACTIVE
                            TRI-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            MONO-ALKYL BENZENE
                            NONREACTIVE
                            C4-C5 ALKANES
                            C4-C5 ALKANES
                            C4-C5 ALKANES
                            C6+ ALKANES
                            C6+ ALKANES
                            C6+ ALKANES
                            C6+ ALKANES
                            C4-C5 ALKANES
                            MONO-ALKYL BENZENE
                            MONO-ALKYL BENZENE
                            TRI-ALKYL BENZENE
                            NONREACTIVE
                            C6+ ALKANES
                            MONO-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            DI-ALKYL BENZENE
                            C6+ ALKANES
                            MONO-ALKYL BENZENE
                       3
                       2
                       4
                       2
                       1
                       1
                       0
                       2
                       1
                       2

                       3
                       3
                       1
                       1
                       1
                       0
                       3
                       1
                       1
                       3
                       3
                       1
                       1
                       3
                       0
                       3
                       1
                       4
                       3
                       1
                       1
                       3
                       2
                       2
                       1
                       2
                       1
                       1
                       4
                       3
                       3
                       1
                       2
                       1
                       1
                       1
                       2
                                   3-7

-------
                          TABLE 3-3 (continued)
ID No.
Compound Name
                   Uncertainty
Classification   Classification
45807  P-DICHLOROBENZENE
45206  P-XYLENE
98094  PENTYL ALCOHOL
43817  PERCHLOROETHYLENE
45300  PHENOLS**
98028  PHTHALIC ANHYDRIDE
43208  PROPADIENE
43204  PROPANE

43504  PROPIONALDEHYDE
43434  PROPYL ACETATE
45108  PROPYLBENZENE
98109  PROPYLCYCLOHEXANONE
43602  PROPYLENE OXIDE
43369  PROPYLENE GLYCOL
43205  PROPYLENE
98013  PROPYLNAPHTHALENE
45216  SEC-BUTYLBENZENE
45220  STYRENE
98116  SUBSTITUTED C7 ESTER (C12)
98117  SUBSTITUTED C9 ESTER (C12)
43123  TERPENES*
98079  TERPINENE*
45215  TERT-BUTYLBENZENE
43309  TERT-BUTYL-ALCOHOL
43390  TETRAHYDROFURAN
45232  TETRAMETHYLBENZENE
45202  TOLUENE
99018  TRANS-1,2-DICHLOROETHENE
43216  TRANS-2-BUTENE
43227  TRANS-2-PENTENE
43226  TRANS-2-PENTENE
43227  TRANS-3-PENTENE
45233  TRI/TETRAALKYL BENZENE
43821  TRICHLOROTRIFLUOROETHANE
43811  TRICHLOROFLUOROMETHANE
43824  TRICHLOROETHYLENE
45107  TRIMETHYLBENZENE
43740  TRIMETHYL AMINE
98060  TRIMETHYLCYCLOHEXANE
98058  TRIMETHYLCYCLOPENTANE
98014  TRIMETHYLNAPHTHALENE
43822  TRIMETHYLFLUOROSILANE
43241  UNDECANE
43860  VINYL CHLORIDE
45401  XYLENE BASE ACIDS
                            NONREACTIVE        '     3
                            DI-ALKYL BENZENE        1
                            C4-C5 ALKANES           1
                            NONREACTIVE             1
                            MONO-ALKYL BENZENE      3
                            DI-ALKYL BENZENE        3
                            TERMINAL ALKENES        3
                            NONREACTIVE  50%
                            C4-C5 ALKANES 50%       3
                            HIGHER ALDEHYDES        1
                            C4-C5 ALKANES           3
                            MONO-ALKYL BENZENE      1
                            KETONES                 2
                            C4-C5 ALKANES           3
                            C4-C5 ALKANES           2
                            TERMINAL ALKENES        0
                            TRI-ALKYL BENZENE       3
                            MONO-ALKYL BENZENE      1
                            TERMINAL ALKENES        3
                            C6+ ALKANES             3
                            C6+ ALKANES             3
                            INTERNAL ALKENES        3
                            INTERNAL ALKENES        3
                            MONO-ALKYL BENZENE      1
                            C4-C5 ALKANES           1
                            C6+ ALKANES             1
                            TRI-ALKYL BENZENE       1
                            MONO-ALKYL BENZENE      0
                            ETHENE                  3
                            INTERNAL ALKENES        0
                            INTERNAL ALKENES        1
                            INTERNAL ALKENES        1
                            INTERNAL ALKENES        1
                            TRI-ALKYL BENZENE       1
                            NONREACTIVE             0
                            NONREACTIVE             0
                            ETHENE                  3
                            TRI-ALKYL BENZENE       1
                            TRI-ALKYL BENZENE       4
                            C6+ ALKANES             1
                            C6+ ALKANES             1
                            TRI-ALKYL BENZENE       3
                            NONREACTIVE             1
                            C6+ ALKANES             2
                            ETHENE                  3
                            DI-ALKYL BENZENE        4
 *Biogenic compound.
**These species can either be represented by the assigned class or
  explicitly.
                                   3-8

-------
                          TABLE 3-3 (continued)
Uncertainty Classifications:

0 = Explicitly represented in mechanism (for reactive compounds),
    or known not to react in the troposphere (for nonreactive compounds)

1 = Representation shown is probably a good approximation

2 = Representation shown may not be a good approximation, but the
    mechanism does not contain more appropriate species.

3 = Representation shown is probably a poor approximation, but the
    mechanism does not contain more appropriate species.

4 = Appropriate representation is unknown.
                                   3-9

-------
     Chemical structure  is largely  the  basis for the assignment  of  the
individual species to classes.  Alkanes are assigned to one of the  alkane
classes on the basis of carbon number.  Alkenes are assigned based  on  the
position  of  the double  bond  within  the  molecule (i.e.,  on  whether  the
double  bond  is located  in  the  terminal position  or  in  an  internal
position).   The aromatics  are  assigned  based  on the  number of  alkyl
groups attached to the benzene ring.  Aldehydes are assigned on the basis
of  carbon number.   However,  about  20% of the compounds on  the  list  are
not kinetically or  structurally similar to any of the surrogate species.
These  are the species that have been assigned a high uncertainty rating
(3 or 4)  in  Table  3-3.   The assignments for  these species are primarily
based  on  similarity between their OH rate constants (when available)  and
the  OH rate  constants  of the  surrogate  species in  the  mechanism and,
secondarily,  on similarity of structure and reactivity of products (when
known).   The  OH   rate   constants  were  obtained  from  Atkinson  (1986).
Although  these  compounds represent 20% of the species on  the list, it is
unlikely  that they represent  a  significant (i.e., more than  5%) fraction
of NMOC in urban areas.
     VOC  emission  inventories  can  be speciated using published data.
Emission  speciation  profiles  are   available  for a  moderate  number  of
stationary  and some  mobile  sources  in  the   "Volatile  Organic Compound
Species   Data Manual"   (EPA   1980)   and  "Improvements  of  the  Emission
Inventory for  ROG  and  NO   in the  SoCAB"   (Oliver  and  Peoples  1985).
                           X
Additional  speciation data for mobile sources  are  available from EPA's
"Forty-Six  Car Study"  (EPA 1985).    Profiles  for stationary sources  are
generally assigned  on the  basis  of Source Classification Code  (SCC).  The
detailed  profiles  can be  transformed to  NMOC class  profiles  using  the
assignments  shown in Table  3-3.
     Speciated  ambient  NMOC data are needed  for photochemical modeling.
Region-specific  data   should  be  employed   in   the  modeling  whenever
possible.   Recognizing  that  speciated NMOC  ambient  data  are  often  not
available default speciation profiles have been developed  for NMOC in the
surface  layer and  aloft.   These profiles are shown  in Table 3-4.  They
are  based on  analysis  of surface data from  25  urban areas and aircraft
data  from 4  urban areas  (Lurmann et al.  1987).   Plausible ranges of the
speciation   fractions  are  shown  in  Table  3-5.   The  ranges  generally
                                   3-10

-------
                  TABLE 3-4

RECOMMENDED DEFAULT NMOC COMPOSITION PROFILES
                      Carbon Fractions of NMOC
 Compound Class

 C4-C5 Alkanes
 C6+ Alkanes
 Ethene
 Terminal Alkenes
 Internal Alkenes
 Mono-alkyIbenzenes
 Di-alylbenzenes
 Tri-alkyIbenzenes
 Formaldehyde
 Acetaldehyde
 Unreactive
Surface Layer Alofl
.21
.28
.03
.06
.04
.16
.06
.04
.03
.02
.07
.21
.18
.015
.03
.005
.07
.04
.02
.05
.03
.35
                  TABLE 3-5

     RANGE OF NMOC COMPOSITION FRACTIONS
                      Carbon Fractions of NMOC
 Compound Class

 C4-C5 Alkanes
 C6+ Alkanes
 Ethene
 Terminal Alkenes
 Internal Alkenes
 Mono-alkyIbenzenes
 Di-alylbenzenes
 Tri-alkyIbenzenes
 Formaldehyde
 Acetaldehyde
 Unreactive
Surface
.11 -
.14 -
.015 -
.03 -
.02 -
.08 -
.03 -
.02 -
.015 -
.01 -
.04 -
Layer
.31
.42
.045
.09
.06
.24
.09
.06
.06
.04
.11
Aloft
.11 - .
.09 - .
.0 - .
.0 - .
.0 - .
.04 - .
.0 - .
.0 - .
.01 - .
.01 - .
.15 - .

31
27
03
045
01
11
06
04
08
08
75
                     3-11

-------
reflected ±50% variations  about the mean fractions.   If  ambient  samples
shown  variations  beyond  these ranges  (particularly the upper  values),
then the sample may  reflect strong influence by  local  point  sources and
may not be representative of the entire urban area.
                                   3-12

-------
                             4.   REFERENCES



Atkinson, R., A.C.  Lloyd  and L.  Winges 1982.   Atmos.  Environ.,  ^6:  1341.

Atkinson,  R. and  A.C.  Lloyd 1984.   J.  Phys.  Chem.  Ref Data,  13:   315.

Atkinson, R. 1986.   Kinetics and Mechanisms of the Gas Phase  Reactions  of
     the  Hydroxyl  Radical  with  Organic  Compounds   Under  Atmospheric
     Conditions.  Chem.  Rev., 86: 69-201.

Carter,  W.P.L.,  F.W.  Lurmann,   R.   Atkinson,  and   A.C.   Lloyd  1986.
     Development and Testing of  a  Surrogate Species Chemical  Reaction
     Mechanism,   Volumes I  &  II.  EPA-600/3-86-031.  U.S. Environmental
     Protection Agency,  Research Triangle  Park,  NC.
EPA   1980.    Volatile  Organic  Compound
     EPA-450-80-015.   U.S.  Environmental
     Triangle Park, NC.
(VOC)   Species  Data  Manual.
Protection  Agency,  Research
Hindmarsh, Alan C. 1980.  LSODE and LSODI,  Two New Initial Value Ordinary
     Differential  Equation  Solvers,   ACM-Signum  Newsletter,   Vol.  15,
     No. 4, pp 10-11.

Hogo, H.  and  G.Z.  Whitten 1986.  Guidelines for Using OZIPM-3 with CBM-X
     or  Optional  Mechanisms,  Vol.  1 - Description  of  the  Ozone Isopleth
     Plotting  Package/Version  3.   EPA/600/3-86/004.   U.S.  Environmental
     Protection Agency, Research Triangle Park, NC.

Lonneman, W.A.  1986.   Comparison  of 0600-0900 AM Hydrocarbon Composition
     From  29  Cities.    Proceedings  of  the 1986  EPA/APCA Symposium  on
     Measurements  of Toxic Air Pollutants.  APCA  Publication  VIP-7  and
     EPA/600/9-86/013,   pp. 419-430.    U.S.    Environmental   Protection
     Agency, Research Triangle Park, NC.

Lurmann,  F.W.,  A.C.  Lloyd  and  R.  Atkinson  1984.   ADOM/TADAP  Model
     Development  Program, Volume 6,  Gas  Phase  Chemistry.  ERT Document
     No. P-B980-530, July.

Lurmann, F.W., A.C. Lloyd and R. Atkinson 1986.  A Chemical Mechanism for
     Use  in  Long  Range  Transport/Acid Deposition  Computer  Modeling.
     J. Geophys. Res., 91:P10:10,905

NASA  1985.    Chemical  Kinetics   and  Photochemical  Data  for  Use  in
     Stratospheric Modeling, Evaluation No. 7, Jet Propulsion Laboratory
     Publication  85-37,   National  Aeronautics  and  Space  Administration.

Oliver,  W.R.  and  S.H.  Peoples  1985.    Improvement  of  the  Emission
     Inventory  for  Reactive Organic Gasses and Oxides of Nitrogen in the
     Couth  Coast  Air Basin.  Systems Applications, Inc.,  San Rafael,  CA
     and Radian Corp., Sacramento, CA.
                                   4-1

-------
Peterson,  J.T.  1976.   Calculated Actinic  Fluxes  (290-700 nm)  for  Air
     Pollution  Photochemistry  Applications.    EPA-600/4-76-025,   June.

Reynolds, S.D.,  J.H. Seinfeld,  and P.M.  Roth 1973.   Mathematical  Modeling
     of  Photochemical Air  Pollution  - I:   Formulation of  the  Model.
     Atmos. Environ.,  7:1033-1061.

WSU  1986.   Nonmethane  Organic  Carbon  Concentrations   in   Air  Masses
     Advected Into Urban Areas  in the United States.  Data Report for EPA
     Grant  No.  CR812208.   Washington  State  University, Pullman,   WA.
                                   4-2

-------
         APPENDIX A




PHOTOLYTIC REACTION RATE DATA

-------
                                 TABLE A-1

   SOLAR  ACTINIC  FLUXES  FOR  ZERO  ELEVATION AND BEST ESTIMATE ALBEDO*
WAVELENGTH
BAND (urn)
.295 -.300
.300-. 305
.305-. 310
.310-. 315
.315-. 320
.320-. 325
.325-. 330
.330 -.335
.335 -.340
.340 -.345
.345-. 350
.350-. 355
.355-. 360
.360 -.365
.365 -.370
.370 -.375
.375 -.380
.380 -.385
.385 -.390
.390-. 395
.395-. 400
.400-. 405
.405-. 410
.410-. 415
.415-. 420
.420-. 430
.430-. 440
.440-. 450
.450-. 460
.460-. 470
.470-. 480
.480-. 490
.490-. 500
.500-. 510
.510-. 520
.520-. 530
.530-. 540
.540-. 550
.550-. 560
.560-. 570
.570-. 580
.580 -.600
.600-. 620
.620-. 640
.640-. 660
.660-. 680
.680-. 700
EXP
14
14
14
14
14
14
14
14
14
14
14
14
14
14
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
15
16
16
16
16
16
16
0
0.041
0.39E
1.41
3.14
4.35
5.48
7.89
8.35
8.24
8.89
8.87
10.05
9.26
10.25
1.26
1.14
1.27
1.05
.15
.19
.44
.73
.94
2.05
2.08
4.08
4.20
4.87
5.55
5.68
5.82
5.78
5.79
5.99
5.88
5.98
5.98
5.88
5.94
5.99
6.12
1.25
1.26
1.27
1.30
1.33
1.33
10
0.038
0.381
1.37
3.10
4.31
5.41
7.79
8.25
8.16
8.80
8.79
9.96
9.18
10.16
1.25
1.13
1.26
1.04
1.15
1.18
1.43
1.72
1.93
2.04
2.07
4.06
4.18
4.85
5.51
5.65
5.79
5.75
5.76
5.96
5.86
5.95
5.95
5.85
5.91
5.96
6.09
1.24
1.26
1.26
1.30
1.33
1.32
20
0.030
0.331
1.25
2.91
4.10
5.19
7.51
7.98
7.91
8.54
8.54
9.70
8.94
9.91
1.22
1.10
1.23
1.02
1.12
1.16
1.40
1.69
1.90
2.00
2.03
3.99
4.11
4.77
5.43
5.57
5.70
5.67
5.68
5.87
5.77
5.87
5.87
5.77
5.83
5.88
6.00
1.22
1.24
1.24
1.28
1.31
1.30
SOLAR ZENITH ANGLE
30 40 50 60
0.019
0.255
1.05
2.58
3.74
4.80
7.01
7.50
7.46
8.09
8.11
9.22
8.52
9.46
1.17
1.06
1.18
0.980
1.08
1.11
1.35
1.63
1.83
1.93
1.96
3.87
3.99
4.64
5.27
5.42
5.55
5.53
5.54
5.71
5.62
5.72
5.72
5.62
5.68
5.73
5.85
1.19
1.21
1.17
1.25
1.28
1.27
0.009
0.167
0.80
2.13
3.21
4.23
6.27
6.76
6.78
7.38
7.43
8.48
7.86
8.76
1.08
0.983
1.10
0.917
1.01
1.05
.28
.53
.73
.83
.86
3.67
3.80
4.43
5.03
5.17
5.31
5.29
5.31
5.47
5.38
5.48
5.48
5.40
5.44
5.49
5.61
1.14
1.16
1.10
1.20
1.23
1.23
0.003
0.084
0.513
1.56
2.52
3.43
5.21
5.72
5.79
6.36
6.44
7.39
6.88
7.71
0.958
0.873
0.983
0.820
0.909
0.943
1.15
1.39
1.57
1.66
1.70
3.36
3.49
4.09
4.64
4.79
4.91
4.93
4.96
5.09
5.02
5.11
5.12
5.04
5.08
5.13
5.24
.1.07
1.08
1.10
1.13
1.16
1.16
0.000
0.027
0.244
0.922
1.67
2.43
3.83
4.30
4.43
4.93
5.04
5.83
5.47
6.17
0.772
0.708
0.802
0.673
0.750
0.783
0.962
1.16
1.32
1.41
1.44
2.87
3.01
3.54
4.02
4.17
4.32
4.33
4.37
4.47
4.43
4.52
4.52
4.46
4.49
4.54
4.63
0.951
0.963
0.980
1.01
1.04
1.04
70
0.000
0.004
0.064
0.357
0.793
1.29
2.17
2.54
2.69
3.04
3.15
3.69
3.50
3.99
0.505
0.467
0.535
0.453
0.510
0.537
0.666
0.809
0.926
0.993
1.03
2.07
2.19
2.61
2.99
3.12
3.26
3.29
3.34
3.41
3.40
3.47
3.48
3.44
3.46
3.50
3.57
0.737
0.748
0.771
0.803
0.828
0.839
78
0.000
0.001
0.011
0.090
0.264
0.502
0.928
1.15
1.25
1.44
1.51
1.77
1.69
1.94
0.247
0.230
0.265
0.226
0.257
0.273
0.341
0.418
0.482
0.522
0.543
.11
.20
.45
.67
.77
.87
.90
.95
.99
2.00
2.04
2.05
2.03
2.04
2.06
2.10
0.439
0.448
0.473
0.502
0.527
0.541
86
0.000
0.000
0.002
0.009
0.030
0.073
0.167
0.241
0.282
0.333
0.352
0.414
0.391
0.444
0.055
0.051
0.058
0.049
0.054
0.057
0.070
0.085
0.097
0.104
0.107
0.216
0.229
0.272
0.312
0.325
0.341
0.339
0.344
0.340
0.340
0.336
0.326
0.317
0.312
0.306
0.301
0.064
0.065
0.074
0.086
0.096
0.104
THE SECOND COLUMN (EXP) LISTS THE POWER OF TEN BY WHICH ALL ENTRIES SHOULD BE  MULTIPLIED.
DATA FROM PETERSON (1976).
                                        A-1

-------
                 Table A-2

  Photolytic Data for N02 +  hv  ••> NO + 0
Wavelength
(urn)
.295
.300
.305
.310
.315
.320
.325
.330
.335
.340
.345
.350
.355
.360
.365
.370
.375
.376
.377
.378
.379
.380
.381
.382
.383
.384
.385
.386
.387
.388
.389
.390
.391
.392
.393
.394
.395
.396
.397
.398
.399
.400
.401
.402
.403
.404
.405
.406
.407
.408
.409
.410
.411
.415
.420
.425
Absorption
Cross -sect ion*
9.67E-20
1.17E-19
1.66E-19
1.76E-19
2.25E-19
2.54E-19
2.79E-19
2.9VE-19
3.45E-19
3.88E-19
4.07E-19
4.10E-19
5.13E-19
4.51E-19
5.78E-19
5.42E-19
5.35E-19
5.48E-19
5.61E-19
5.73E-19
5.86E-19
5.99E-19
5.98E-19
5.97E-19
5.96E-19
5.95E-19
5.94E-19
5.95E-19
5.96E-19
5.98E-19
5.99E-19
6.00E-19
5.98E-19
5.96E-19
5.93E-19
5.91E-19
5.89E-19
6.06E-19
6.24E-19
6.41E-19
6.59E-19
6.76E-19
6.67E-19
6.58E-19
6.50E-19
6.41E-19
6.32E-19
6.21E-19
6.10E-19
5.99E-19
5.88E-19
5.77E-19
5.88E-19
6.30E-19
6.23E-19
6.00E-19
Quantum
Yield
.984
.980
.976
.972
.968
.964
.960
.956
.952
.948
.944
.940
.936
.932
.928
.850
.770
.780
.920
.820
.870
.900
.810
.700
.680
.700
.770
.840
.750
.810
.780
.800
.880
.840
.900
.900
.840
.830
.820
.770
.780
.680
.650
.620
.570
.420
.320
.330
.250
.200
.190
.150
.100
.067
.023
.000
     2
in cm per molecule
                    A-2

-------
               Table A-3



Photolytic Data for N03 + hv •-> NO + 02
Wavelength
(um)
.585
.590
.595
.600
.605
.610
.615
.620
.625
.630
.635
.640
Absorption
Cross-section
2.77E-18
5.14E-18
4.08E-18
2.83E-18
3.45E-18
1.48E-18
1.96E-18
3.58E-18
9.25E-18
5.66E-18
1.45E-18
1.11E-18
Quantum
Yield
.000
.250
.400
.250
.200
.200
.100
.100
.050
.050
.030
.000
               Table A-4
Photolytic Data  for N03 + hv •-> N02 + 0
Wavelength
(urn)
.400
.405
.410
.415
.420
.425
.430
.435
.440
.445
.450
.455
.460
.465
.470
.475
.480
.485
.490
.495
.500
.505
.510
.515
.520
.525
.530
.535
.540
.545
.550
.555
.560
.565
.570
.575
.580
.585
.590
.595
.600
.605
.610
.615
.620
.625
.630
.635
Absorption
Cross-section
O.OOE-01
3.00E-20
4.00E-20
5.00E-20
8.00E-20
1.00E-19
1.30E-19
1.80E-19
1.90E-19
2.20E-19
2.80E-19
3.30E-19
3.70E-19
4.30E-19
5.10E-19
6.00E-19
6.40E-19
6.90E-19
8.80E-19
9.50E-19
1.01E-18
1.10E-18
1.32E-18
1.40E-18
1.45E-18
1.48E-18
1.94E-18
2.04E-18
1.81E-18
1.81E-18
2.36E-18
2.68E-18
3.07E-18
2.53E-18
2.54E-18
2.74E-18
3.05E-18
2.77E-18
5.14E-18
4.08E-18
2.83E-18
3.45E-18
1.45E-18
1.96E-18
3.58Er18
9.25E-18
5.66E-18
1.45E-18
Quantum
Yield
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
.750
.600
.550
.400
.300
.250
.200
.150
.050
.000
                  A-3

-------
               Table A-5

Photolytic Data for 03 + hv •->  0(10)  +  02  at  270  K
Wavelength
(urn)
.260
.270
.280
.290
.300
.305
.310
.313
.315
.317
.320
Absorption
Cross-section
1.07E-17
7.74E-18
3.79E-18
1.34E-18
3.80E-19
1.88E-19
9.80E-20
7.50E-20
5.2DE-20
4.16E-20
2.60E-20
Quantum
Yield
.900
.900
.900
.900
.900
.860
.460
.160
.070
.030
.000
               Table A-6
                             •>  0(10)  +  02  at  300  K
Wavelength
(urn)
.260
.270
.280
.290
.300
.305
.310
.313
.315
.317
.320
A' . -• ption
Cross-section
1.07E-17
7.74E-18
3.79E-18
1.34E-18
3.80E-19
1.88E-19
9.80E-20
7.50E-20
5.20E-20
4.16E-20
2.60E-20
Quantum
Yield
.900
.900
.900
.900
.900
.890
.560
.260
.130
.050
.000
               Table A-7
Photolytic Data for 03 + hv •-> 0(10)  + 02 at 330 <
Wavelength
   (urn)
 Absorption
Cross-section
  .260
  .270
  .280
  .290
  .300
  .305
  .310
  .313
  .315
  .317
  .320
  .322
  1.07E-17
  7.74E-18
  3.79E-18
  1.34E-18
  3.80E-19
  1.88E-19
  9.80E-20
  7.50E-20
  5.20E-20
  4.16E-20
  2.60E-20
  2.30E-20
Quantum
 Yield

 .900
 .900
 .900
 .900
 .900
 .900
 .630
 .360
 .220
 .120
 .030
 .000
                   A-4

-------
               Table A-8



Photolytic Data for 03 + hv  ••> 0(3P) + 02
Wavelength
(urn)
.260
.270
.280
.290
.300
.310
.320
.330
.340
.350
.355
.400
.450
.500
.550
.600
.650
.660
.670
.680
.690
.700
Absorption
Cross-section
1.07E-07
7.74E-18
3.79E-18
1.34E-18
3.16E-19
9.80E-20
2.60E-20
6.70E-21
1.70E-21
4.00E-22
O.OOE-01
O.OOE-01
1.60E-22
1.34E-21
3.32E-21
5.06E-21
2.45E-21
2.13E-21
1.82E-21
1.50E-21
1.19E-21
8.70E-22
Quantum
Yield
.100
.100
.100
.100
.100
.443
.000
.000
.000
.000
.000
1.000
1.000
1.000
.000
.000
.000
.000
.000
.000
1.000
1.000
               Table A-9
Photolytic Data for H202 + hv ••>  2  OH
Wavelength
(urn)
.250
.255
.260
.265
.270
.275
.280
.285
.290
.295
.300
.305
.310
.315
.320
.325
.330
.335
.340
.345
.350
.355
Absorption (
Cross- sect ion
8.30E-20
6.70E-20
5.20E-20
4.20E-20
3.20E-20
2.50E-20
2.00E-20
1.50E-20
1.13E-20
8.70E-21
6.60E-21
4.90E-21
3.70E-21
2.80E-21
2.00E-21
1.50E-21
1.20E-21
9.00E-22
7.00E-22
5.00E-22
3.00E-22
3.00E-22
Juantum
Yield
1.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
.000
1.000
t.ooo
1.000
1.000
1.000
1.000
.000
                  A-5

-------
               Table A-10



Photolytic  Data for HOMO + hv ••>  NO + OH
Wavelength
(urn)
.311
.312
.313
.314
.315
.316
.317
.318
.319
.320
.321
.322
.323
.324
.325
.326
.327
.328
.329
.330
.331
.332
.333
.334
.335
.336
.337
.338
.339
.340
.341
.342
.343
.344
.345
.346
.347
.348
.349
.350
.351
Absorption
Cross-section
O.OOE-01
2.00E-21
4.20E-21
4.60E-21
4.20E-21
3.00E-21
4.60E-21
3.60E-20
6.10E-20
2.10E-20
4.27E-20
4.01E-20
3.93E-20
4.01E-20
4.04E-20
3.13E-20
4.12E-20
7.55E-20
6.64E-20
7.29E-20
8.70E-20
1.38E-19
5.91E-20
5.91E-20
6.45E-20
5.91E-20
4.58E-20
1.91E-19
1.63E-19
1.05E-19
8.70E-20
3.35E-19
2.01E-19
1.02E-19
8.54E-20
8.32E-20
8.20E-20
7.49E-20
7.13E-20
6.83E-20
1.74E-19
Quantum
Yield
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
Wavelength
(urn)
.352
.353
.354
.355
.356
.357
.358
.359
.360
.361
.362
.363
.364
.365
.366
.367
.368
.369
.370
.371
.372
.373
.374
.375
.376
.377
.378
.379
.380
.381
.382
.383
.384
.385
.386
.387
.388
.389
.390
.391
.392
Absorption
Cross -sect ion
1.KE-19
3.71E-19
4.96E-19
2.46E-19
1.19E-19
9.35E-20
7.78E-20
7.29E-20
6.83E-20
6.90E-20
7.32E-20
9.00E-20
1.21E-19
1.33E-19
2.13E-19
3.52E-19
4.50E-19
2.93E-19
1.19E-19
9.46E-20
8.85E-20
7.44E-20
4.77E-20
2.70E-20
1.90E-20
1.50E-20
1.90E-20
5.80E-20
7.78E-20
1.14E-19
1.40E-19
1.72E-19
1.99E-19
1.90E-19
1.19E-19
5.65E-20
3.20E-20
1.90E-20
1.20E-20
5.00E-21
O.OOE-01
QUcTtum
Yie'd
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
1.000
                A-6

-------
               Table A-11



Photolytic Data for HCHO + hv ••> 2 H02 + CO
Wavelength
(urn)
.240
.250
.260
.270
.280
.290
.300
.310
.320
.330
.340
Absorption
Cross-section
3.00E-22
1.30E-21
4.70E-21
8.60E-21
1.86E-20
2.51E-20
2.62E-20
2.45E-20
1.85E-20
1.76E-20
1.18E-20
Quantum
Yield
.210
.240
.300
.400
.590
.710
.780
.770
.620
.310
.000
               Table A-12



Photolytic Data for HCHO +  hv
               Table A-13



Photolytic Data for ALD2 +  hv
•> H2 +  CO
Wavelength
(urn)
.240
.250
.260
.270
.280
.290
.300
.310
.320
.330
.340
.350
.360
.370
Absorption
Cross -sect ion
3.00E-22
1.30E-21
4.70E-21
8.60E-21
1.86E-20
2.51E-20
2.62E-20
2.45E-20
1.85E-20
1.76E-20
1.18E-20
4.20E-21
6.00E-22
O.OOE-01
Quantum
Yield
.420
.460
.480
.460
.350
.260
.220
.230
.380
.690
.690
.400
.120
.000
•> HCHO +  H02  +  R02R + CO
Wavelength
(urn)
.260
.270
.280
.290
.295
.300
.305
.310
.315
.320
.325
.330
Absorption
Cross-section
2.16E-20
3.46E-20
4.32E-20
4.76E-20
4.45E-20
4.03E-20
3.42E-20
2.72E-20
2.09E-20
1.60E-20
1.13E-20
6.80E-21
Quantum
Yield
.310
.380
.590
.550
.490
.415
.325
.235
.150
.075
.030
.000
                  A-7

-------
                   Table  A-14



Photolytic Data for RCHO  + hv  -•> ALD2 + H02 + R02R + CO
Wavelength
(urn)
.280
.290
.300
.310
.320
.330
.340
.345
Absorption
Cross-section
5.26E-20
5.77E-20
5.05E-20
3.68E-20
1.66E-20
6.49E-21
1.44E-21
O.OOE-01
Quantum
Yield
.200
.200
.200
.200
.200
.200
.200
.200
                   Table A-15
Photolytic Data for ACET  +  hv  ••>  HCHO + R02R + MC03
Wavelength
(urn)
.210
.220
.230
.240
.250
.260
.270
.280
.290
.300
.310
.320
.330
.340
Absorption
Cross-section
1.10E-21
1.20E-21
4.60E-21
1.30E-20
2.68E-20
4.21E-20
5.54E-20
5.92E-20
5.16E-20
3.44E-20
1.53E-20
4.60E-21
1.10E-21
O.OOE-01
Quantum
Yield
.070
.070
.070
.070
.070
.070
.070
.070
.070
.070
.070
.070
.070
.070
                   Table A-16
    Photolytic Data for MEK + hv ••>  ALD2 + R02R + MC03
Wavelength
(urn)
.210
.220
.230
.240
.250
.260
.270
.280
.290
.300
.310
.320
.330
.340
Absorption
Cross- sect ion
1.10E-21
1.20E-21
4.60E-21
1.30E-20
2.68E-20
4.21E-20
5.54E-20
5.92E-20
5.16E-20
3.44E-20
1.53E-20
4.60E-21
1.10E-21
O.OOE-01
Quantum
Yield
.100
.100
.100
.100
.100
.100
.100
.100
.100
.100
.100
.100
.100
.100
                   Table A-17



    Photolytic Data for DIAL + hv
•> H02 +  CO + MC03
Wavelength

.200
.350
.360
Absorption
Cross -sect ion
7.90E-20
7.90E-20
7.90E-20
Quantum
Yield
1.000
1.000
0.000
                       A-8

-------
                        Table A-18



Photolytic Data  for  GLYX+ hv -•> .13 HCHO + .87 H2 + 1.87 CO
Wavelength
(urn)
.230
.235
.240
.245
.250
.255
.260
.265
.270
.275
.280
.285
.290
.295
.300
.305
.310
.312
.315
.320
.325
.327
.330
.335
.340
.355
.360
.365
.370
.375
.380
.382
.384
.386
.388
.390
.391
.392
.393
.394
.395
.396
.397
.398
.399
.400
.401
.402
.403
.404
.405
.406
.407
.408
.409
.410
.411
.411
.412
.413
.413
Absorption
Cross-section
2.87E-21
2.87E-21
4.30E-21
5.73E-21
8.60E-21
1.15E-20
1.43E-20
1.86E-20
2.29E-20
2.58E-20
2.87E-20
3.30E-20
3.15E-20
3.30E-20
3.58E-20
2.72E-20
2.72E-20
2.87E-20
2.29E-20
1.43E-20
1.15E-20
1.43E-20
1.15E-20
2.87E-21
O.OOE-01
O.OOE-01
2.29E-21
2.87E-21
8.03E-21
1.00E-20
1.72E-20
1.58E-20
1.49E-20
1.49E-20
2.87E-20
3.15E-20
3.24E-20
3.04E-20
2.23E-20
2.63E-20
3.04E-20
2.63E-20
2.43E-20
3.24E-20
3.04E-20
2.84E-20
3.24E-20
4.46E-20
5.27E-20
4.26E-20
3.04E-20
3.04E-20
2.84E-20
2.43E-20
2.84E-20
6.08E-20
5.07E-20
6.08E-20
4.86E-20
8.31E-20
6.48E-20
Quantum
Yield
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
Wavelength
(urn)
.414
.414
.415
.415
.416
.417
.418
.419
.420
.421
.421
.422
.422
.423
.424
.425
.426
.426
.427
.428
.429
.430
.431
.432
.433
.434
.434
.435
.436
.436
.437
.438
.438
.439
.440
.441
.442
.443
.444
.445
.446
.447
.448
.449
.450
.451
.451
.452
.453
.454
.455
.455
.456
.457
.458
.458
.459
.460
.460
.461
.462
Absorption
Cross -sect ion
7.50E-20
8.11E-20
8.11E-20
6.89E-20
4.26E-20
4.86E-20
5.88E-20
6.69E-20
3.85E-20
5.67E-20
4.46E-20
5.27E-20
1.05E-19
8.51E-20
6.08E-20
7.29E-20
1.18E-19
1.30E-19
1.07E-19
1.66E-19
4.05E-20
5.07E-20
4.86E-20
4.05E-20
3.65E-20
4.05E-20
6.08E-20
5.07E-20
8.11E-20
1.I3E-19
5.27E-20
I.C'IE-19
1.38E-19
7.70E-20
2.47E-19
8.11E-20
6.08E-20
7.50E-20
9.32E-20
1.13E-19
5.27E-20
2.43E-20
2.84E-20
3.85E-20
6.08E-20
1.09E-19
9.32E-20
1.22E-19
2.39E-19
1.70E-19
3.40E-19
4.05E-19
1.01E-19
1.62E-20
1.22E-20
1.42E-20
4.05E-21
4.05E-21
6.08E-21
2.03E-21
O.OOE-01
Quantum
Yield
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
.029
                         A-9

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                   Table A-19



Photolytic  Data  for MGLY + hv ••> H02 + CO +  MC03
Wavelength
(urn)
.220
.225
.230
.235
.240
.245
.250
.255
.260
.265
.270
.275
.280
.285
.290
.295
.300
.305
.310
.315
.320
.325
.330
.335
.350
.354
.358
.360
.362
.364
.366
.368
.370
.372
.374
.376
.378
.380
.382
.384
.386
.383
.390
.392
Absorption
Cross-section
2.10E-21
2.10E-21
4.21E-21
7.57E-21
9.25E-21
8.41E-21
9.25E-21
9.25E-21
9.67E-21
1.05E-20
1.26E-20
1.43E-20
1.51E-20
1.43E-20
1.47E-20
1.18E-20
1.14E-20
9.25E-21
6.31E-21
5.47E-21
3.36E-21
1.68E-21
8.41E-22
O.OOE-01
O.OOE-01
4.21E-22
1.26E-21
2.10E-21
2.10E-21
2.94E-21
3.36E-21
4.21E-21
5.47E-21
5.89E-21
7.57E-21
7.99E-21
8.83E-21
1.01E-20
1.09E-20
1.35E-20
1.51E-20
1.72E-20
2.06E-20
2.10E-20
Quantum
Yield
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
Wavelength
(urn)
.394
.396
.398
.400
.402
.404
.406
.408
.410
.412
.414
.416
.418
.420
.422
.424
.426
.428
.430
.432
.434
.436
.438
.440
.441
.442
.443
.433
.444
.445
.446
.447
.448
.449
.450
.451
.452
.453
.454
.456
.458
.460
.464
.468
Absorpt i on
Cross-section
2.31E-20
2.48E-20
2.61E-20
2.78E-20
2.99E-20
3.20E-20
3.79E-20
3.95E-20
4.33E-20
4.71E-20
4.79E-20
4.88E-20
5.05E-20
5.22E-20
5.30E-20
5.17E-20
5.30E-20
5.22E-20
5.55E-20
5.13E-20
5.68E-20
6.22E-20
6.06E-20
5.47E-20
6.14E-20
5.47E-20
5.55E-20
6.81E-20
5.97E-20
5.13E-20
4.88E-20
5.72E-20
5.47E-20
6.56E-20
5.05E-20
3.03E-20
4.29E-20
2.78E-20
2.27E-20
1.77E-20
8.41E-21
4.21E-21
1.68E-21
O.OOE-01
Quantum
Yield
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
.107
                     A-10

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