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OAR Box 1808 

Prepped by Charmelle Mathews 

Document Number: 

1) ll-A-11 

Docket Number: 

A-90-07 

Printed 11/20/200810:28:18 AM Sheet 1 of 91 
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A -90-GO 

EPA-450/4-89-009a 

USER'S MANUAL FOR OZIPM-4 

(OZONE ISOPLETH PLOTTING 

WITH OPTIONAL MECHANISMS) 

VOLUME 1 

%\ FEB? 5 W 

OFFICE OF AIR QUALITY PLANNING AND STANDARDS 

U. S. ENVIRONMENTAL PROTECTION AGENCY 

RESEARCH TRIANGLE PARK, NC 27711 

JULY 1989 
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DISCLAIMER 

This report has been reviewed by the Office of Air Quality Planning and 

Standards, U. S. Environmental Protection Agency, and approved for publication. 

Mention of trade names or commercial products is not intended to constitute 

endorsement or recommendation for use. 

i I 
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ACKNOWLEDGEMENTS 

The original OZIPM-4 User's Manual was prepared by Drs. Gary Whitten and 

Mike Gery and Mr. Henry Hogo of Systems Applications, Inc., and served as a 

basis for this manual. 

m 
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PREFACE 

This document is one of five related to application of EKMA and the use of 

OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms), the computer program 

used by EKMA. Listed below are the titles of the five documents and a brief 

description of each. 

"Procedures for Applying City-specific EKMA", EPA-450/4-89-012, July 1989 

Describes the procedures for using the Empirical Kinetic Modeling 

Approach (EKMA). The major focus is on how to develop needed inputs for 

OZIPM-4. In addition this document describes how to determine a control 

target once OZIPM-4 has been run. 

"A PC Based System for Generating EKMA Input Files", EPA-450/4-88-016, November 

1988 

- Describes a program that creates EKMA input files using a menu driven 

program. This sofware is only available for an IBM-PC or compatible 

machine. Files built using this system can be uploaded to a mainframe 

computer. 

"User's Manual for OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms)-

Volume 1", EPA-450/4-89-009a, July 1989 

- Describes the conceptual basis behind OZIPM-4. It describes the chemical 

mechanism, Carbon Bond 4, and each of the options available in OZIPM-4. 

Formats for each of the options are outlined so that a user can create input 

files using any text editor. 

"User's Manual for OZIPM-4 (Ozone Isopleth Plotting with Optional Mechanisms)-

Volume 2: Computer Code", EPA-450/4-89-009b, July 1989 

- Describes modifications to the computer code that are necessary in order 

to use OZIPM-4 on various machines. A complete listing of OZIPM-4 is also 

found in this publication. 

"Consideration of Transported Ozone and Precursors and Their Use in EKMA", 

EPA-450/4-89-010, July 1989 

- Recommends procedures for considering transported ozone and precursors 

in the design of State Implementation Plans to meet national ambient air 

quality standards for ozone. A computerized (PC) system for determining 

whether an ozone exceedance is due to overwhelming transport is described. 

This document is necessary, only if an area is suspected of experiencing 

overwhelming transport of ozone or ozone precursors. 

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EKMA may be used in several ways: (1) as a means for helping to focus more 

resource-intensive photochemical grid modeling analyses on strategies most 

likely to be successful in demonstrating attainment; (2) as a procedure to 

assist in making comparisons between VOC and NOx controls; (3) in non-SIP 

applications, such as in helping to make national policy evaluations assessing 

cost/benefits associated with various alternatives and (4) for preparation of 

control estimates consistent with limitations/provisions identified in Clean 

Air Act Amendments. 

J 
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TABLE OF CONTENTS 

Page 

DISCLAIMER ii 

ACKNOWLEDGEMENTS iii 

PREFACE iv 

FIGURES , ix 

TABLES x 

1.0 OVERVIEW 1 

1.1 BACKGROUND AND PURPOSE 1 

1.2 SCOPE OF USE AND LIMITATIONS . 3 

1.3 BASIC DEFINITIONS . 4 

1.3.1 Kinetic Mechanism 4 

1.3.2 Precursors of Ozone 5 

1.3.3 Simulation . 5 

1.3.4 Ozone Isopleth Oiagram .* 6 

1.3.5 Reactivity 6 

1.3.6 Biogenic Emissions 6 

1.3.7 Default Values

 - 6 

1.3.8 Diagram Point 7 

1.3.9 Spline Interpolation 9 

1.4 SUMMARY OF INPUT DATA 9 

1.5 OUTPUT OPTIONS 10 

2.0 TECHNICAL DISCUSSION 11 

2.1 CONCEPTUAL BASIS FOR THE OZIPM-4 MODEL 11 

2.2 COMPUTATIONAL PROCEDURES 13 

2.2.1 Data-Preparation Steps 13 

2.2.2 Determination of Initial Concentrations 14 

2.2.3 Mathematical Formulation of Kinetics Model 15 

2.2.4 Description of Numerical Integration 23 

2.3 SELECTION OF SIMULATIONS FOR GENERATION OF ISOPLETH DIAGRAMS . 25 
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3.0 DESCRIPTION OF OZIPM-4 OPTIONS 26 

3.1 SITE-SPECIFIC OPTIONS 27 

3.1.1 Place and Date 27 

3.1.2 Dilution Rate 29 

3.1.3 Temperature 29 

3.1.4 Atmospheric Moisture 30 

3.1.5 Initial Conditions of Transported Species 30 

3.1.6 Simulation Starting and Ending Times 31 

3.1.7 Emissions 31 

3.1.8-Consideration of Carbon Monoxide 32 

3.1.9 Biogenic Emissions 32 

3.1.10 Reactivity of Initial Mix and VOC Emissions ..... . 34 

3.2 OUTPUT OPTIONS 34 

3.2.1 Performing a Single Simulation (CALC) . . 35 

3.2.2 Calculating VOC Control Requirements for a Specific Case 

(EKMA) 35 

3.2.3 Generating an Isopleth Diagram (ISOP) 39 

•3.2.4 ISOPLETH Option 39 

3.2.5 TITLE Option 41 

3.2.6 PLOT Option 41 

3.2.7 SPECIES Option* '. . 42 

3.2.8 ACCURACY Option 42 

3.2.9 ALREADY Option 43 

4.0 USING THE CBM-4 IN OZIPM-4 '."*.... 44 

4.1 DEFAULT CBM-4 MECHANISM 45 

4.2 DEFAULT PHOTOLYSIS RATE CONSTANTS ... . 46 

4.3 OEFAULT VOC AND NMOC REACTIVITIES 47 

4.4 SELECTING A USER-SPECIFIED ORGANIC REACTIVITY 51 

5.0 USER'S GUIDE 60 

5.1 FORMAT OF INPUT DATA 60 

5.2 PROGRAM-GENERATED ERROR MESSAGES 62 

5.2.1 Fatal Error Messages 63 

5.2.2 Nonfatal Error Messages 64 

5.3 COMPUTER CONSIDERATIONS .... . 64 

5.3.1 Language Considerations 64 

5.3.2 Use of CALCOMP Routines 66 

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6.0 EXAMPLE OZIPM-4 RUNS 92 

6.1 0ZIPM-4/CB-4 TEST CASE 92 

6.2 PREDICTION OF PEAK OZONE 94 

6.3 PERFORMING AN EKMA CALCULATION 94 

6.4 GENERATING A BASE CASE DIAGRAM WITH THE ISOP OPTION 94 

6.5 GENERATION OF FUTURE CASE DIAGRAM WITH THE ISOP OPTION ... . 97 

REFERENCES 100 

APPENDIX A A-1 

APPENDIX B B-1 

APPENDIX C . C-1 

APPENDIX D D-1 

APPENDIX E E-l 

APPENDIX F F-1 

APPENDIX G G-1 

vi n 
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FIGURES 

Number £ige 

1 0ZIPM4 Example Isopleth Run 8 

2 Characteristic Curve 21 

3 Future Ozone Transport as a Function of Present Transport... 38 

4 Schematic of 0ZIPM4 System 61 
TABLES 

Number Pigs 

1 Carbon Numbers of Carbon Bond Groups for Primary Species 45 

2 Multiplication Factors for CMB-4 Photolysis Reactions 48 

3 N02 Photolysis Rate Constants Stored in 0ZIPM4 49 

4 Photolysis Reaction Rate Ratios Stored in 0ZIMPM4 50 

5 Default NMOC Fractions Used in 0ZIMP4 52 

6 Reactivity of Initial Mix and VOC Emissions 53 

7 Carbon Bond Splits for Los Angeles Ambient Measurements 55 

8 Input Format for 0ZIPM4 Options 67 

9 Files Used by 0ZIPM4 91 

10 Input Data for Benchmark Run '•. 93 

11 Example Inputs for Predicting Peak Ozone 95 

12 Example Inputs for Using the EKMA Option 96 

13 Example Inputs for Generating a Base-Case 

Isopleth Diagram 98 

14 Example Inputs for Generating a Future Case 

Isopleth Diagram 99 
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1.0 OVERVIEW 

1.1 BACKGROUND AND PURPOSE 

This report describes the OZIPM-4 model including system structures, 

computer code, input files, information needed to build the input files and 

output options. 

EKMA was developed as a procedure for relating concentrations of 

photochemically formed ozone to levels of organic compounds and oxides of 

nitrogen (EPA, 1977); it utilizes a set of ozone isopleths that depict maximum 

afternoon concentrations of ozone as a function of the following parameters: 

Morning concentrations of nonmethane organic compounds (NMOC), oxides 

of nitrogen (N0X), and carbon monoxide (CO); 

Fresh emissions of volatile organic compounds (VOC's), NOx, and CO 

occurring during the day; 

Transport of pollutants from upwind sources; 

Meteorological conditions; 

Reactivity of the NMOC mix; and 

Biogenic emissions. 

The isopleths are developed through computer simulations of atmospheric 

photochemical reactions using various assumed levels of NMOC and N0X 

concentrations. Fresh emissions of VOC's and N0X are also varied proportionally 

with the initial NMOC and N0X levels. The ozone isopleths are then plotted as 

an explicit function of initial precursor concentrations and an implicit function 

of emissions, initial CO concentrations, meteorology, transport, reactivity of 

the NMOC mix and biogenic emissions. The isopleths are used to compute the 

percent reduction in NMOC that is needed to lower peak ozone to the concentration 
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(0.12 ppm) specified in the national ambient air quality standard (NAAQS) for 

ozone. 

A computer program was developed to readily generate the ozone isopleths 

for EKMA users. This program is called the Ozone Isopleth Plotting Package 

(OZIPP). Detailed documentation of EKMA and OZIPP is given in EPA (1977); 

Whitten and Hogo, (1978a); EPA (1981); EPA (1984); and Hogo and Whitten, (1985). 

Since its origin, more sophisticated versions of the OZIPP model have been 

developed. These models are: 

OZIPM--Version l--a computer routine with the capability of handling 

different chemical kinetics mechanisms (Whitten and Hogo, 1978b). 

0ZIPM--Version 2--this version of OZIPM contains some code modifications 

to the original version so that it can be used easily on different 

computer systems. This version also has the capability of calculating 

the needed percent reduction in NMOC without first generating an 

isopleth (Gipson, 1984). 

0ZIPM--Version 3--a new mechanism, called the CBM-X, which was recently 

developed and tested against auto exhaust smog chamber data, has been 

incorporated into this version. The results of that work are described 

in Whitten et al. (1985). 

0ZIPM--Version 4--the current version is an update to 0ZIPM3. This 

version requires less computer memory and contains some internal code 

modifications to correct computer errors associated with 0ZIPM3. The 

default chemical mechanism is CBM-4, a condensed version of CBM-X 

(Whitten and Gery, 1986). 

OZIPM-4 is the software currently applied in regulatory applications of 

EKMA. Volume 1 serves as the User's Manual for OZIPM-4. Section 2 of this volume 

contains an overall technical description of how OZIPM-4 operates. Section 3 

presents a detailed description of the different input and output options 

available for applications of OZIPM-4. Section 4 provides information on how 

to select input options when using the CBM-4 chemical mechanism stored in 0ZIPM4. Section 5 contains a summary of the options discussed in Sections 3 and 4 and 
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serves as a quick reference guide for the user. Users interested only in running 

the program can skip to this section. Section 6 contains examples of model runs. 

These examples demonstrate the use and flexibil ity of OZIPM-4. Volume 2 contains 

the computer code listing of OZIPM-4. 

Much of the discussion of concepts and model applicability in the original 

OZIPP manual applies to OZIPM-4. However, in Volume 1, we repeat some of this 

information for the sake of convenience. 

1.2 SCOPE OF USE AND LIMITATIONS 

The OZIPM-4 is limited in applicability to ozone problems within, or 

immediately downwind of, large urban areas, and thus should not be applied to 

the following situations unless special attention is given to existing 1 imitations 

and assumptions: 

The rural ozone problem; 

Situations in which transported ozone and/or precursors are clearly 

dominant (i.e., multi-day transport situations); 

Cases in which the maximum ozone concentration occurs at night or in 

the early morning; and 

Development of control strategies for single or small groups of 

emission sources. 

The validity of an ozone isopleth diagram generated by OZIPM-4 for a 

particular city may be affected by the following considerations: 

The kinetic mechanism used to describe the transformations of NMOC 

and NOx; 

The physical assumptions used to formulate the trajectory model coded 

into OZIPM-4; 

The meteorological data and assumptions used to specify the parameters 

required to apply OZIPM-4; 

The availability and reliability of current ozone data, precursor 

concentration data, and the VOC, N0X , and CO emission inventories 

including biogenic emissions; 
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The mathematical assumptions needed to integrate the differential 

equations formulated within OZIPM-4; and 

The interpolations needed to generate isopleths from the results of 

a number of computer simulations. 

Because these considerations are part of the basic definitions and concepts 

that constitute OZIPM-4 and EKMA, they are explained more fully in the following 

sections. 

1.3 BASIC DEFINITIONS 

1.3.1 Kinetic Mechanism 

A kinetic mechanism is a set of chemical reactions and rate constants 

that is intended to describe some chemical process. Using a kinetic mechanism, 

one can derive coupled, first-order, ordinary, nonlinear differential equations 

that describe the rates of change of pollutant concentrations with time. These 

equations can then be integrated using a computer to simulate the changing 

pollutant concentrations in a smog chamber or in the atmosphere. 

The original version of EKMA (OZIPP) used a two-hydrocarbon/NOx mechanism 

to describe the photochemical formation of ozone (Dodge, 1977). In that mechanism, 

propylene and butane are used as surrogates to represent the urban mix of 

emissions. The propylene-to-butane ratio of 1:3 in that mechanism cannot be 

adjusted to account for the changing reactivity of the urban hydrocarbon mix. 

Because of this and other shortcomings of the original OZIPP program, many users 

indicated the need for a more flexible chemical mechanism. Such a mechanism was 

provided by Killus and Whitten (1984) with a version 3 of the carbon bond 

mechanism (CBM-3). Recently, an expanded version of CBM-3, called the extended 

carbon bond mechanism (CBM-X), was developed. This mechanism was incorporated 

in 0ZIPM3 as the default chemical mechanism. The CBM-X was consolidated to form 
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the CBM-4 (Whitten and Gery, 1986) for use in regional oxidant models. Comparisons 

made using 0ZIPM3 with CBM-X and CBM-4 indicate close agreement (Gery, et al., 

1988). Therefore, the less resource-intensive mechanism (CBM-4) has been selected 

for use in OZIPM-4. 

Use of a mechanism such as the carbon bond mechanism (CBM-4) in OZIPM-4 

instead of the Dodge propylene/butane mechanism has the following advantages: 

(1) The CBM-4 is more responsive to a wider range of reactivity than is 

the Dodge mechanism. 

(2) Reactivity is difficult to define as a function of propylene and 

butane if such reactivity is to be related to changes in the ambient 

mix of hydrocarbons. 

Use of the CBM-4 in OZIPM-4 instead of the CBM-3 mechanism has the following 

advantages: 

(1) The CBM-4 is based on more recent measurements of rate constants. 

(2) The CBM-4 has been validated with more extensive smog chamber data 

than has the CBM-3. 

(3) CBM-4 corrects errors made in computing photolytic rates in CBM-3. 

1.3.2 Precursors of Ozone 

Precursors of ozone are the chemical species that react to form ozone. 

The primary precursors are organic compounds and oxides of nitrogen (N0X). The 

EPA guidelines (EPA, 1981) on the use of city-specific EKMA contain two 

definitions of organic compounds. The first definition, termed "VOC" or volatile 

organic compounds, represents the sum of the reactive organic emissions included 

in emission inventories. The second definition, termed "NMOC" or nonmethane 

organic compounds, represents ambient measurements of all organic compounds other 

will be termed "NMOC." NOx, as used in this report, signifies the sum of the 

concentrations of nitric oxide (NO) and nitrogen dioxide (NO2). 
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1.3.3 Simulation 

A computer simulation involves the calculation of the concentrations 

of pollutants found in the kinetic mechanism as a function of time. Concentrations 

are calculated at various times specified by the user. The calculations involve 

the integration of a set of coupled, first-order, nonl inear, ordinary differential 

equations defined by the kinetic mechanism that describe the chemical and physical 

processes underlying the model. User-specified assumptions about initial 

precursor concentrations, emission patterns, dilution, transported pollutants, 

reactivity, and light intensity are incorporated in each simulation. 

1.3.4 Ozone Isooleth Diagram 

An ozone isopleth diagram, as generated by OZIPM-4, is illustrated in 

Figure 1. Each curved line in the diagram represents a constant, maximum, 1-

hour average ozone concentration. Thus, the NMOC and NOx coordinates associated 

with any point on a single, curved line produce the same maximum concentration 

of ozone. In OZIPM-4, 121 simulations are normally performed to produce such 

a diagram. 

1.3.5 Reactivity 

This is a property of the precursors that governs the rate and extent 

of ozone production. In regulatory applications of OZIPM-4, reactivity is 

determined by the sequence of reactions and reaction rate constants in CBM-4 and 

by the blend of NMOC species which the user of OZIPM-4 specifies as input. 

1.3.6 Biogenic Emissions 

Vegetation emits hydrocarbons, especially during the day. The rate 

of emission increases significantly with increasing temperature. These emissions 

also contribute to the formation of ozone. 
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1.3.7 Default Values 

Certain parameters are needed to run OZIPM-4. Default values are 

levels of these parameters assumed by the computer program in the absence of 

instructions, by the user, to the contrary. Such instructions are entered as 

input data. For example, the default value for the highest NMOC used in the 

construction of an isopleth diagram is 2.0 ppmC. If no number is entered in 

the input data for this parameter, OZIPM-4 will use 2.0 by default. 

1.3.8 Diagram Point 

Any point on an ozone isopleth diagram generated by OZIPM-4 is 

associated with three parameters: initial NMOC and NOx precursor concentrations, 

and a maximum 1-hour average ozone concentration corresponding to the initial 

NMOC and N0X concentrations. A set of these three parameters is termed a diagram 

point. The ozone concentrations at some diagram points are determined from actual 

computer simulations (i.e., by integrating the set of differential equations). 

The ozone concentrations at other diagram points are interpolated from the 

simulated diagram points. 
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cr 

a 

to 

x: 

a. 

a 

O 

frl'O 21*0 01*0 90*0 90*0 fr0*0 20'0 

(Wddl XON 

00-0° 
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1.3.9 Soline Interpolation 

Spline interpolation is used to determine the ozone concentrations 

between diagram points for which ozone concentrations have been calculated by 

computer simulations. (Interpolation is used to reduce the number of computer 

simulations necessary to construct an isopleth diagram and hence to reduce the 

cost of running OZIPM-4.) A spline function is similar to a wire constrained 

to touch certain points. If the wire is pulled taut*, it will bend at each point, 

but will be straight between points. If the tension is reduced, the wire will 

provide a smooth curve that touches the points. The hyperbolic spline functions 

used to interpolate between calculated diagram points in OZIPM-4 have an 

adjustable tension factor analogous to the tension on a wire. Interpolations 

are performed internally by OZIPM-4, and usually there is no need for the user 

to be directly concerned with the spline functions. 

1.4 SUMMARY OF INPUT DATA 

Input parameters that can be specified by the user when performing an 

OZIPM-4 calculation include: 

Latitude; 

Longitude; 

Time zone; 

Date; 

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

Hourly temperature variation; 

The simulation start and stop times; 

Initial CO concentration; 
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Concentrations of NMOC, NO,, CO, ozone, and up to ten other species 

in the air above the mixed layer due to transport aloft (note that 

these cannot be varied in time); 

Concentrations of NMOC, NO,, CO, ozone, and up to ten other chemical 

species' transported in the surface layer; 

VOC, CO, and NO, emissions at each hour; 

Organic reactivity Three reactivities can be specified: background, 

initial, and aloft. However, each type of reactivity is fixed in time 

for each diagram point and at every point on the diagram; and NO, 

reactivity (initial fraction of NO, that is N0Z.) 

Biogenic emission rates and speciation; and 

Hourly atmospheric moisture estimates. 

1.5 OUTPUT OPTIONS 

The major function of OZIPM-4 is to calculate estimated NMOC reductions 

needed to achieve the ozone air quality standard. The output depends on the 

option selected by the user. Three types of output can be requested: 

(1) Estimate ozone concentrations as a function of time for a single set 

of precursor conditions (CALC routine). 

(2) Compute VOC emission reduction needed for a particular case without 

generating an 03 isopleth (EKMA routine). 

(3) Generate an 03 isopleth diagram (ISOPLETH routine). 

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2.0 TECHNICAL DISCUSSION 

The OZIPM-4 is a trajectory-type model designed to simulate ozone formation 

in urban atmospheres. The model consists of two distinct parts: the first part 

combines meteorological assumptions with a chemical kinetic mechanism to 

mathematically simulate physical and chemical processes taking place in the 

atmosphere. The second part uses the simulation results to calculate effects 

of a control strategy for a specific test case or to construct an ozone isopleth 

diagram. This chapter describes the conceptual basis for the kinetics model and 

the mathematical techniques used in performing a simulation. 

2.1 CONCEPTUAL 3ASIS FOR THE OZIPM-4 MODEL 

In the OZIPM-4 model, a column of air containing ozone and precursors is 

transported along an assumed straightline trajectory. The trajectory is defined 

so that the simulated column of air being modeled is positioned over the center 

of the city at 8 a.m. and arrives at the site observing the daily maximum 03 

concentration at the time of the observed maximum. As the column moves, it 

encounters fresh precursor emissions that are mixed uniformly within the column. 

The column is assumed to extend from the earth's surface through the mixed layer. 

The assumed horizontal dimensions of this column are such that the concentration 

gradients are small enough to make the horizontal exchange of air between the 

column and its surroundings insignificant. The air within the column is assumed 

to be uniformly mixed at all times. 

At the beginning of a simulation, the column is assumed to contain some 

specified initial concentrations of NMOC, NO,, and CO. As the column moves 

along the assumed trajectory, the height of the column can change because of 

variations in mixing height; it is assumed to change with time during a userselected period (for example, 8 a.m. - 3.p m,) ; and to be constant before and 

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P.23 

after that period. As the height of the column increases, its volume increases, 

and air above from the inversion layer is mixed in. Pollutants above the mixed 

layer are described as "transported above the surface layer" or "transported 

aloft." Any ozone or ozone precursors above the mixed layer that are mixed into 

the column as it expands are assumed to be rapidly mixed throughout the column. 

Concentrations of NMOC species, NO, N02, CO, and Oj, within the column are 

physically decreased by dilution due to the rise in mixing height, and physically 

increased both by entrainment of pollutants transported aloft and by fresh 

emissions. All species react chemically according to the kinetic mechanism 

selected (i.e., CBM-4). Certain photolysis rates within that mechanism are 

functions of the intensity and spectral distribution of sunlight, and they vary 

diurnally according to time of year and location. 

The following assumptions and specifications describe the OZIPM-4 trajectory 

model: 

The air mass of interest is an imaginary air parcel (column) of fixed 

horizontal area at a diurnally varying but internally uniform 

temperature, within which pollutants are well mixed. 

The region of the atmosphere containing the imaginary column is 

sufficiently homogeneous that horizontal diffusion does not affect 

pollutant concentrations within the column. 

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

The column contains specified initial concentrations of NMOC, NO,, 

and CO at the simulation starting time. 

Pollutants transported within the surface layer from outside the area 

of interest may be present in the column at the start of each 

simulation. The pollutant concentrations due to transport in the 

surface layer are normally assumed to be zero, but the user may specify 

other values for the NMOC, NO,, CO, and ozone concentra- tions 

transported within this layer. 

The changes in pollutant concentrations within the column are calculated 

by computer simulation for a user-specified period. 

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P.24 

Entrainment of pollutants transported aloft is possible during the 

rise of the mixed layer. OZIPM-4 permits entrainment of NMOC, NO,, 

CO, ozone, and a 1 imited number of other species, but the concentrations 

in the layer aloft cannot be varied in time. 

Pollutants emitted into the column after the starting time can be 

represented by specifying additions of VOC, NO,, and CO during each 

hour. 

Zero cloud cover is assumed. 

2.2 COMPUTATIONAL PROCEDURES 

This- section presents a detailed description of the mathematical procedures 

used in OZIPM to calculate the maximum 1-hour average ozone concentration that 

results from a given set of initial concentrations of NMOC, NO,, and CO, fresh 

emissions, transport, and meteorological assumptions. These procedures are based 

on the physical and chemical processes described in the last section. Before 

the beginning of a simulation, data-preparation steps are performed by the 

program. A simulation is conducted by first determining concentrations at the 

starting time and then numerically integrating the equations that form the basis 

of the chemical kinetics model included in OZIPM-4. The numerical solution yields 

species concentrations as a function of time continuously throughout the 

simulation period. The following discussion describes the data-preparation steps, 

calculation of initial concentrations, model formulation, and the numerical 

integration technique used. 

2.2.1 Data-Preparation Steos 

The OZIPM-4 program performs a data-preparation step before the first 

simulation begins. The purpose of this step is to eliminate abrupt changes in 

photolytic rate constants and emission rates. El imination of these abrupt changes 

(i.e., discontinuities) is desirable for three reasons: 

(1) The integration scheme requires less computer time (discontinuities 

require the use of small time steps). 

13 
P.25 

(2) The results are more accurate numerically (stepping past discontinuities 

can lead to errors). 

(3) The atmosphere does not normally have discontinuities. (The simulation 

of intermittent cloud cover or sudden changes in emissions is outside 

the scope of OZIPM). 

The rate constant for NO, photolysis depends on the sun's zenith angle' and 

is evaluated every hour using an algorithm developed by Schere and Demerjian 

(1977). The algorithm uses latitude, longitude, time zone, and date as input 

data to calculate photolytic constants. A set of third-order polynomial spline 

functions is then generated so that the photolytic constant for NO, can be easily 

calculated from a smooth curve for any time of the day. For a given zenith angle, 

all other photolysis constants used in OZIPM-4 are estimated as described by 

Jeffries and Sexton (1987). 

Emission rates are expressed as emission densities for each hour. The 

emission rates are converted to continuousfunctions for use in solving the 

differential equations through a histogram-fitting algorithm described by 

Jeffries, Sexton, and Salmi (1981). 

2.2.2 Determination of Initial Concentrations 

Before a simulation can begin, the concentrations of all pollutant 

species at the starting time must be determined by the program. These 

concentrations are derived from the initial concentrations of NMOC and NO, that 

are specified by the user. The concentrations of transported pollutants are 

assumed to be zero unless otherwise specified by the TRANSPORT option (see 

Section 3) . The initial CO concentration is assumed to be 1.2 ppm unless 

otherwise specified by the CREDIT option. 

'Zenith angle is the angle between the sun's position and vertical 

14 
P.26 

Initial concentrations of biogenic species should be set to some small 

value (i.e., 0.0001 ppmC). 

The concentrations of the nonzero species are determined by the program 

in the following manner: 

(1) NO, is set to the initial NO, concentration multiplied by the NO,/NO, 

fraction (default is 0.25). 

(2) NO is set to the initial NO, concentration multiplied by the quantity 

one minus the N0?/N0, fraction. 

(3) 0, is set to the concentration transported in the surface layer or to 

the background value, whichever is larger (default is zero). 

(4) The concentrations of the organic species are determined from the 

assumed initial NMOC concentration and the assumed reactivity fraction. 

Mathematically, 

[organic], = [NMOC] (R,)/C, (2-1) 

where 

._ [organic]i • i-th organic species in ppm ~ 

[NMOC] • initial NMOC concentration, ppmC--"" 

R, = carbon fraction of initial NMOC that is species i 

C, * number of carbon atoms in species i 

2.2.3 Mathematical Formulation of Kinetics Model 

The kinetics model in OZIPM-4 mathematically simulates physical and 

chemical processes taking place in the atmosphere. This simulation is 

accomplished by numerically integrating a system of ordinary differential 

equations that describe the effects of these processes on pollutant 

concentrations. The result gives the concentration of pollutants as a function 

of time. The mathematical formulation of the system of differential equations 

is described next. 

15 
P.27 

In OZIPM-4, four processes are assumed to affect changes in pollutant 

concentrations using a specific time increment: 

(1) Chemical reactions; 

(2) Dilution; 

(3) Entrainment of pollutants transported aloft; and 

(4) Emissions. 

Differential equations are used to describe the time rate of change of 

pollutant concentrations due to each process. The total time rate of change of 

each pollutant concentration is then simply equal to the sum of all these effects. 

Thus, the system of equations consists of one differential equation for each 

species in the kinetic mechanism. The four processes are described next. 

Chemical Reaction Effects--

The change in pollutant concentration due to chemical reaction is a function 

of the rates of the chemical reactions. The rate of each reaction is the product 

of a rateconstant and a concentration term. Photolytic rate constants are 

calculated using procedures described by Jeffries and Sexton (1987). These 

procedures will be briefly summariied later. The concentration term for 

unimolecular or pseudo-first-order reactions (such as photolytic reactions) is 

simply the concentration of the reactant. Bimolecular reaction rates are 

calculated similarly, except that the concentration term is the product of the 

two reactant concentrations. 

For example, the reaction rate (RT) for the reaction, 

NO + 0, - NO, + 0„ (2-2) 

16 
P.28 

would be expressed as 

where 

(RT), - k, C„ C. 

(RT)2 = rate of reaction 2, ppm min"1 

k, = rate of constant for reaction 2, ppm'1 min' 

'NO concentration of NO, ppm 

concentration of 03, ppm 

If the rate constant varies as a function of temperature, then k2 would be 

represented by the rate constant at 298 K, along with an activation energy 

(E), in deg K, such that 

1 

k: (at temperature T) = k298 x exp /E/R 298 

1 

T 

The time rate of change of a species due to chemical reaction is simply 

equal to the sum of all rates for those reactions in which the species is a 

product minus the sum of the rates for those reactions in which the species is 

a reactant. Thus 

dC, 

dt 

= I(RT) PROD S (RT) REM (2-3) 

dC, 

dt 

chemical reaction contribution to the 

time rate of change of species i 

17 
P.29 

I(RT) PMO the sum of all reaction rates in 

which species i appears as a product 

2(RT) UAC the sum of all reaction rates in 

which species i appears as a reactant 

Dilution EffectsThe mathematical representation for simple dilution due to changes in 

the mixing depth is a first-order decay process. The rate of change due to 

this effect can be represented as follows: 

dC, 

dt 

DtC, (2-4) 

where 

dC, 

dt 

D. = 

dilution effect contribution to the 

time rate of change of pollutant 

species i, ppm min'1 

dilution factor, min'1 (function of 

time), 

C, » concentration of species i, ppm. 

18 
P.30 

The dilution factor is calculated by assuming that the mixing height varies 

from a minimum (or morning) mixing height to a maximum (afternoon) mixing height 

in accordance with a "characteristic curve" derived empirically from data taken 

during the St. Louis RAPS study (Schere and Demerjian, 1977). The "characteristic 

curve" represents the fractional growth in mixing height as a function of the 

fraction of daylight. The fraction of daylight is calculated as follows: 

Fraction of daylight = Time (current) - (time of sunrise) 

(time of sunset) - (time of sunrise) 

The mixing height at any given time is: 

Mixing height -' H8 + F6 x DH 

where 

H, = mixing height at time of sunrise 

(calculated from the minimum mixing height) 

DH » maximum mixing height - H0 

Fs = fraction of growth in mixing height. 

The "characteristic curve" is depicted graphically in Figure 2. Note that 

before and after the inversion rise period, the dilution factor is zero since 

there are no dilution effects for those periods. 

Two modifications have been made to the characteristic curve concept to 

facilitate its use. First, a smooth curve through the points shown in Figure 

2 is used to avoid discontinuities. Secondly, the mixing height at the start 

of the simulation (usually 0800 hours) is used instead of Ha as noted above 

since most simulations start after sunrise. 

Entrainment Effects--

Pollutants above the mixed layer are subject to entrainment into the column 

of air simulated by the model. In OZIPM-4, these may be NMOC, NO,, 0,, and -up. 

19 
P.31 

to 10 other chemical species. The mathematical treatment of entrainment 

assumes that the concentrations aloft do not change with time and that they 

extend uniformly to at least the height of the afternoon mixed layer. The 

pollutants entrained are assumed to mix rapidly within the enlarged surface 

layer. The mathematical expressions for the rates of change of the pollutants 

are shown by the following equations: 

where 

Dt(C,)AL (2-5) 

Dt(C-e)* R* A , (2-6) 

dC, 

dt 

dC, HCj 

dt 

AL 

the contribution of entrainment 

to the time rates of change of 

species i or hydrocarbon species 

j, respectively, ppm min'1 

20 
r\j 

X 

X 

o 

on 

o 

u. 

o 

o 

o 

< 

o -* 

o 0.2 0.4 0.6 

FRACTION OF DAYLIGHT HOURS 

0.8 

FIGURE 2. CHARACTERISTIC CURVE 

I

co 
P.33 

Dt = dilution factor (i.e., the rate 

constant at time t for the 

mixing height rise), min*1 

Cj » number of carbon atoms in 

species j 

Rw j = carbon fraction of C ^ 

(C,)^ = concentration of ozone, N02, and 

up to 10 other species trapped 

aloft, ppm 

(CwoJAL. » concentration of total nonmethane 

organic compounds trapped aloft, 

ppmC. 

It should be noted that the effect of the change in mixing height is the 

sum of the dilution and the entrainment effects. 

Emission EffectsEmissions are the fourth factor affecting the rate of change of 

pollutant concentrations. The rates of change due to emissions are equal to 

the additional concentrations produced by the emissions. These concentrations 

are estimated internally in OZIPM-4 by dividing the emission rate by the 

volume in the well mixed column of air assumed in the model. Because equal 

quantities of emissions into different volumes will produce different 

concentrations, it is necessary to adjust the relative emissions to reflect 

the change in the column volumes due to the rise in mixing height. This is 

done internally in OZIPM-4 by first calculating the ratio of the starting 

mixing height to the current mixing height. (This is equivalent to the ratio 

of initial volume to the current volume.) Before the rise in mixing height 

begins, this ratio is one. After the rise has ceased, the ratio is the 

initial mixing height divided by the final mixing height. In general, the 

ratio (ft) is the ratio of the initial mixing height to the mixing height at 

time t. 

22 
P.34 

The rates of change due to the emissions are calculated from the values 

of the emission rates, the ft ratio just described, and the reactivity inputs. 

The equations for the rates of change due to emissions for each 

of the affected species are shown below: 

dC, 

dt 

*\ (E,)t, 

where 

dC, 

dt 

(E,)t 

emission contribution to the rates of 

change of species i, ppm min'1 

value of emission rate, ppm per minute 

For these formulations, a conversion from ppmC to ppm is performed for 

hydrocarbon species, and the reactivity of the hydrocarbons is taken into 

account. 

Carbon monoxide emissions can be treated explicitly using the option. 

(CREDIT), discussed in Section 3. 

2.2.4 Description of Numerical Integration 

The kinetics model in OZIPM-4 employs a Gear-type integration scheme 

to numerically solve the set of differential equations described in the previous 

section. This procedure has been described elsewhere (Gear, 1971; Spell man and 

Hindmarsh, 1975; Sherman, 1975). The integration scheme initially uses a time 

step of 1 x IO'10 minutes (i.e., pollutant concentrations are to be calculated 1 

x IO'10 minutes after the start time). Subsequent time step sizes are then 

computed by the Gear-type integration scheme according to the estimated error 

23 
P.35 

at each step. The pollutant concentrations are calculated at each time step 

throughout the simulation period. (Once the final hour is reached, there is no 

restriction on precisely matching the final time step, since the concentrations 

can be interpolated back to exactly the last hour.) A typical simulation period 

takes from 150 to 200 time steps; about one half of these time steps are used 

in simulating the first minute. 

The total rate of change of any species is the sum of the rates of change 

due to dilution, entrainment, emissions, and chemical reaction just described. 

At each time step, the concentrations of all species are calculated along with 

the current rates of change for each species to predict the species concentration 

at the end of the time step using a Taylor-series type polynomial. The order 

of the polynomial is varied internally for optimum efficiency and is based on 

the values at the beginning of the time step. A corrective scheme then "corrects" 

the new concentration values, updates the Taylor polynomials, and estimates the 

average error. The corrector is a set of linear equations based on a Jacobian 

matrix whose elements are the set of partial derivatives of rates of change of 

concentrations of each species with respect to each of the other species. OZIPM4 utilizes a linear system solving package for sparse matrices (i.e., those 

matrices in which most elements are equal to zero). 

The integration method used in OZIPM-4 has been modified somewhat from the 

version published by Spellman and Hindmarsh (1975). For example, the error 

estimation is performed relative to the current concentration of a species rather 

than relative to its maximum concentration. The method utilizes the error 

estimate to determine the optimum step size and order, so that the allowable error 

specified by the user is met with the minimum number of integration steps. 

24 
P.36 

The final task performed during the integration of the differential equations 

is determination of the maximum 1-hour-average ozone concentration: Ozone 

concentrations are calculated for every minute of the simulation. This calculation 

is performed by interpolation between the actual time steps used in the 

integration. Running 1-hour average concentrations are calculated using Simpson's 

rule and are updated every minute. The largest 1-hour average concentration is 

then selected as the maximum. 

2.3 SELECTION OF SIMULATIONS FOR GENERATION OF ISOPLETH DIAGRAMS 

When generating an ozone isopleth diagram, the initial NMOC and NO, 

concentrations for each simulation are selected internally by OZIPM-4. The program 

controls the selection of NMOC and NO, concentrations so that maximum accuracy 

is obtained for the isopleth diagram for a given number of simulations. 

The OZIPM-4 performs a series of 121 simulations on an 11 x 11 rectan-gular 

grid with points evenly spaced within the specified range of NMOC and NO, 

concentrations. From these 121 simulations, the pollutant isolines are estimated 

based on contouring procedures described by Sutcliffe (1978). 
P.37 

3.0 DESCRIPTION OF OZIPM-4 OPTIONS 

This section describes in detail the different options and inputs available 

for use with the OZIPM-4 computer code. Only options which are anticipated for 

use with regulatory analyses are listed below. 

Citv-Specific Options 

PLACE - location of the site 

DILUTION - input minimum and maximum inversion heights 

TEMPERATURE - input hourly temperature values 

TRANSPORT -

MSSEMISS -

REACTIVITY -

CREDIT 

BIOGENICS -

WAJ1R 

input surface layer and aloft conditions of NMOC, NO,, 

and 0, 

input hourly mass emission densities of VOC and NO, 

input reactivity of the initial NMOC mix and VOC 

emissions and the initial NO,/NO, ratio 

input hourly emission densities of CO and allow change in 

CO in the future year. 

input hourly mass emission densities of biogenic emissions 

input hourly relative humidities (needed to estimate 

atmospheric moisture content) 

Additional Simulation Potions 

HUE 

TIME 

SPECIES 

ACCURACY 

ALREADY 

PLOT 

input simulation title 

input starting and ending times for computer simulations 

input the species of interest for isopleths 

change the accuracy of the simulation (error tolerance) and 

the tolerance for spline interpolation 

time saving option utilizing simulations from a 

previous run 

do off-line plotting (CALCOMP) 

26 
P.38 

Program Output Potions 

EKMA - perform calculations to obtain required VOC reduction, given 

assumptions about changes in NO, and CO 

CALCULATE - do a single point on the isopleth, calculating ozone as a 

function of time 

ISOPLETH - do the whole isopleth diagram 

The first four letters of each option have been underlined to denote the 

required input code. Typical OZIPM-4 simulations for regulatory analyses are 

expected to contain the following options: PLACE. DILUTION. IEJ1EERATURE, 

TRANSPORT. MSJEMISS, REACTIVITY. £B£QIT, TITLE. SJJ&ENICS and WATER. Depending 

upon the type of simulation, the following options may also be included: EKMA. 

CALCULATE. ISOPLETH.. and PLOT. Example runs are contained in the appendices. 

3.1 SITE-SPECIFIC OPTIONS 

Several options can be used to describe the initial and meteorological 

conditions for the computer simulations.. These options are PLACE. DILUTION. 

WATER. IEMEERATURE, TRANSPORT, and IIM£. Three different options MMS.EMISS, 

CREDIT, and BIOGENICS can be used to describe the emissions entering the air 

parcel during the simulation. The option REACTIVITY is used to specify sitespecific information on the reactivity of the initial NMOC and NO, ambient mix 

and the VOC and NO, emissions. 

3.1.1 Place and Date 

In all OZIPM-4 runs, the rate constants of the photolysis reactions 

in the kinetic mechanism are varied in accordance with the diurnal change in 

sunlight intensity (or solar zenith angles) during the specified simulation 

period. This diurnal variation is calculated using a computer code written by 

Schere and Demerjian (1977) that is incorporated in OZIPM-4. The user can adjust 

the photolysis rate constants to the area of interest by changing the date or 

27 
P.39 

location, or both, from the default val ues of 21 June 1986 at Los Angeles, 

California. The option is activated by the code word PLACE. The first three 

numeric fields of the PLACE line (Columns 11 through 40) contain the latitude 

(decimal degrees north), longitude (decimal degrees west), and time zone (hours 

from Greenwich Mean Time). The next three fields are used to specify the year, 

month, and day in Columns 41-50, 51-60, and 61-70, respectively. An additional 

line may be required after the PLACE line. On this line, the name of the city 

of interest is entered between Columns 1 and 24. This line is necessary only 

if a nonzero value for the latitude or the longitude is entered on the PLACE 1 ine. 

Therefore, even if the default values of 34.058 and 118.250 are entered, a second 

line is required with the name of the place. Users interested in the default 

location need not specify the latitude and longitude. 

The correct set of numerical time zones for the continental United 

States is as follows: 

Numerical Time 

Zone Common Name 

4.0 Eastern Daylight Time 

5.0 Central Daylight Time 

6.0 Mountain Daylight Time 

7.0 Pacific Daylight Time 

To produce standard time simulations, even though the output will show daylight 

time units, a false time zone can be created by increasing the numerical time 

zone by one unit (hour). Thus, Pacific Standard Time photolysis constants would 

be generated if a 8.0 were entered instead of the correct 7.0 time zone. The 

output should then show that solar noon occurs near 1200 hours when the printing 

of solar noon is activated. 

28 
P.40 

3.1.2 Dilution fate 

Dilution in OZIPM-4 occurs as a result of the rise in the early morning 

inversion. Under default conditions, the mixing height is assumed to rise from 

510 meters to 630 meters over a 7-hour period starting at 0800 LDT using the 

characteristic curve. 

City-specific values for determining the characteristic-curve dilution 

rate are entered using the word DILUTION. The values of the morning mixing 

height, afternoon mixing height, starting time for the rise in mixing height, 

and stopping time for the mixing height rise are entered in the first four 

numeric fields of the DILUTION line (i.e., Columns 11-20, 21-30, 31-40, and 41-

50, respectively). The starting and stopping time should be in 24-hour time 

format, LDT. For both default and specific conditions, dilution is assumed not 

to occur outside the starting and stopping times. 

3.1.3 Temperature 

Another option found in OZIPM-4 is the variation in temperature during 

a simulation period. The chemical kinetic mechanism can be-dependent on the 

variation of temperature in the manner described by Whitten, Killus, and Hogo 

(1980). As the temperature rises, the kinetic mechanism generally reacts more 

rapidly, leading to earlier formation of ozone during the simulation period and 

possibly higher amounts of ozone. The user declares this option (TEMP) and gives 

the number of hours of temperature data to input. The temperatures are then 

entered for the initial hour and the end of each hour. All temperature values 

must be in units of degrees Kelvin. If the TEMPERATURE option is not used, the 

default value is 303*K, which is assumed to be constant throughout the simulation. 

29 
P.41 

3.1.4 Atmospheric Moisture 

In the past, OZIPM-4 has used a constant default water vapor 

concentration of 20,000 ppm. However, recent work has shown that predicted 

ozone levels can vary by as much as 20 to 30 percent with factors of two variation 

in water vapor concentration. The WATER option is used to input the daily 

atmospheric pressure and hourly values of the relative humidity. OZIPM-4 will 

calculate hourly values of water vapor concentration used in the model 

simulations. 

3.1.5 Initial Conditions of Transported Species 

The TRANSPORT option is used to input initial concentrations of 0,, 

NMOC, and NO, transported in the surface layer and entrained from aloft. The 

concentrations of transported 0, and NO, are entered on the first line of the 

TRANSPORT option. Transported NMOC concentrations are also entered on the first 

line if the default compositions for surface and aloft NMOC transport are used. 

However, if the user wants to change the composition of transported NMOC from 

the default values, the format for the NMOC inputs is different. Instead of 

entering the concentration for NMOC transported in the surface layer, a "-9" is 

entered in that field on the TRANSPORT line. Similarly, a "-9" is entered if 

there are organics entrained from aloft. These numbers correspond to the number 

of transported organic species in the CBM-4. Immediately following the TRANSPORT 

line the concentration of NMOC transported in the surface layer and the fraction 

of the total organic for each organic species are input. Similarly, the 

concentration of NMOC aloft and the fraction of the total NMOC for each organic 

species are input on the third line of the transport option (or immediately 

following the TRANSPORT line if there is no surface transport of NMOC). Note 

that the fractions for the organic species transported in the-sus:i._if,.e.,layer and 

30 
P.42 

aloft can be different in the two cases. When using CBM-4, the fractions must 

be entered in the following order: ETH, OLE, ALD2, FORM, TOL, XYL, PAR, ISOP, 

and NR. 

The concentrations of species transported in the surface layer and aloft 

remain constant for any simulation on a given isopleth diagram. The EKMA option 

is the only option which allows the user to modify transported surface and aloft 

conditions for future year calculations without haying to perform a separate, 

new model run. 

3.1.6 Simulation Starting and. Ending Times 

Optional starting and ending times can be entered with the TIME option. 

The starting and ending times (Local Daylight Time, based on the 24-hour clock) 

are placed in the second (Columns 11-20) and third (Columns 21-30) ten-column 

fields, respectively. Times may be entered to the nearest minute, but the time 

difference (stop minus start) must not exceed 24 hours. Both, the starting and 

ending times are set back to default values when a zero value is entered for the 

ending time. 

Starting and ending times can also extend beyond midnight into the next 

day; the user need only specify the times. Thus, the maximum of 24 hours for 

a simulation is not confined to a 24-hour period from midnight (0000 hr) to 2400 

hours. 

3.1.7 Emissions 

The MASSEMISS option allows the user to input VOC and NO, emissions 

in units of kg/km2. The hourly emission densities are converted to fractions 

of initial concentrations within the program based on the initial NMOC and NO, 

concentrations, and the initial mixing height (in meters). This procedure is 

described in EPA (1989). The first MASSEMISS line contains the number of hours 

31 
emissions are to be added, the initial NMOC and NO, concentrations, and the 

beginning mixing height. The next line contains up to 7 hours of VOC emissions 

in kg/km2. The following lines either continue VOC emissions or NO, emissions. 

3.1.8 Consideration of Carbon Monoxide 

The CREDIT option allows for post-8 a.m. CD emissions in EKMA 

calculations. The first line of the CREDIT option contains the number of hours 

emissions are-to be added, expressed as a negative number. This number must match 

the number of hours on the MASS option. The initial mixing height is also entered 

on this line. The second line contains the present-day 6-9 a.m. CD concentration, 

the present-day CP concentration in the surface layer, the present-day CP aloft, 

the percent change in CP emissions for the future year, future CP in the surface 

layer, and future CP aloft. The third line contains hourly emissions of CP in 

mass units. If the user inputs a present-day 6-9 a.m. CP concentration, that 

value will be reduced in the future-year calculations by the percent change in 

CO emissions that is entered for the future year. 

3.1.9 Biogenic Emissions 

The BIOGENICS option is used to input post-0800 emissions of up to 

five biogenic species. The CBM-4 mechanism treats one biogenic species (isoprene) 

explicitly. Other biogenic species are expressed as CBM-4 species according to 

the methodology outlined in EPA (1989). The first line in the BJOfiENICS option 

contains the four letter code "BIOG" to invoke the BIOGENICS option followed by 

the number of hours of emissions of the biogenic species. Note, a negative number 

of hours is entered to be consistent with the MASS option. The third item on 

the first line is the number of biogenic species with post-0800 emissions. Up 

to five biogenic species can be input. The initial mixing height (in meters) 

32 
P.44 

is entered next. The mixing height is used to convert hourly emission densities 

to concentration units required by the OZIPM-4 program. 

The next set of lines (lines 2 to 5) are repeated for each biogenic species 

up to the number specified in columns 21-30 of the first line. The second line 

of the BIOGENICS option contains the name of the biogenic species. The only 

biogenic species which requires an exact spelling is isoprene (ISOP) since it 

is a species found in the photochemical mechanism. Note that ISOP must be in 

capital letters. The next item (located in columns 11-20) on the second line 

contains a flag to tel] OZIPM-4 that the species is treated explicitly in the 

photochemical mechanism. A nonzero positive value would tell OZIPM-4 that the 

species is to be treated as a mixture of CBM-4 species. Currently, for isoprene, 

the flag would be set to zero. The next items on line 2 are the present-day 

biogenic concentrations transported in the surface layer and entrained from aloft 

(in units of ppm). The percent change in biogenic emissions for the future year 

is entered next, followed by the future-year concentrations transported in the 

surface layer and entrained from aloft. 

The third line of the BJOfiENICS option contains the species molecular 

weight in units of gm/mole. If the flag located in columns 11-20 of line 2 is 

nonzero, the next lines contain the species bond fractions apportioned to the 

CBM-4 species. The bond fractions must be input in the following order: ETH, 

OLE, ALD2, FORM, TOL, XYL, PAR, and NR. 

The next set of lines in the BIOGENICS option contains the hourly emission 

densities in units of kg/km2. Note, the BIOGENICS option can be used to input 

only initial and aloft biogenic concentrations by entering small emission 

densities (e.g., 0.0001) for each of the hours of emissions. 

33 
P.45 

3.1.10 Reactivity of Initial Mix and VOC Emissions 

Organic reactivity and the initial N0,/N0, ratio for both the 0600--

0900 ambient mix and the VOC and NO, emissions are input with the REACTIVITY 

option. The following entries must be made on the REACTIVITY line: 

The number of organic species; and 

The N0,/N0, ratio 

If the number of organic species is nonzero, the next line(s) describes the 

fractions of the total organic (per carbon basis) that each organic species 

represents. The order must be the same as that for the name and carbon numbers 

entered earlier. The sum of the organic fractions should normally be equal to 

one. Note that the carbon fractions and N0,/N0, ratio for both the initial mix 

and the subsequent emissions must be identical. The default values for the 

organic fractions are set to the values recommended in Section 4. 

3.2 OUTPUT OPTIONS 

Output options are of three types: 

(1) Perform a single simulation; 

(2) Estimate VOC control requirements automatically without generating 

an isopleth diagram; and 

(3) Estimate VOC control requirements by generating an isopleth diagram. 

A single simulation is performed using the CALCULATE option. The second 

option (EKMA) estimates the VOC control requirement based on inputs of an hourly 

ozone concentration (generally the daily maximum value observed on the day being 

simulated) and NM0C/N0, ratio into OZIPM-4. The third option (ISOPLETH) requires 

the generation of at least one isopleth diagram in which all calculations are 

performed on the diagram. 

34 
P.46 

All three options are discussed in detail in the following paragraphs. 

3.2.1 Performing a Single Simulation (CALC) 

Individual simulations can be performed at specified initial NMPC and 

NO, concentrations using the CALCULATE line. The first two numeric fields on 

the CALCULATE line (Columns 11-20 and 21-30) specify the desired 0600-0900 

ambient NMOC and NO, concentrations. The initial conditions and hourly ozone 

concentrat.ions will be printed to show the change of ozone with time during the 

simulation. Any number entered in the third numeric field (Columns 31-40) will 

activate an information option that will print: 

The rate constants used in the kinetic mechanism, 

The concentrations of all species in the kinetic mechanism, 

The net rate of change of all species, 

The reaction rates for each reaction, and 

The photolysis constants for all photolysis reactions. 

If the information is activated, the user can then specify the simulation 

time (in minutes) for which concentrations of all species, current reaction rates, 

etc., will be printed. The number of minutes after the simulation starting time 

as which the initial printing is made (default value = 60 minutes after start) 

is entered in Columns 41-50. The integral time step for which subsequent printings 

are made (default value » 60 minutes) is entered in Columns 51-60. Under default 

values, hourly concentrations of species, net rates of changes, etc., are printed. 

After the simulation has ended, a concentration versus time profile is printed 

for ozone. 

3.2.2 Calculating VOC Control Requirements for a Specific Case (EKMA) 

A feature available in the OZIPM-4 program is the ability to perform 

a VOC emission reduction calculation without generating an oznne isopleth diagram. 

35 
P.47 

When the EKMA option is used, the user must supply information on the ozone 

concentration to be reduced to the level of the U. S. NAAQS (0.12 ppm), the 

NMPC/NP, ratio to be used in the calculation, and the percent change in NP, 

emissions. In addition, changes in CO levels should be considered. Changes in 

CO are considered with the CREDIT option, which should be run in conjunction with 

the EKMA option. The calculations in EKMA are performed in accordance with the 

procedures used to calculate control estimates from an ozone isopleth diagram 

(EPA, 1981). Through an iterative search procedure, the design point is first 

located by finding the initial NMOC and NO, concentrations (with the specified 

ratio) that produce the desired ozone concentration (within 0.0005 ppm). A postcontrol point is then found by first adjusting the base-case NO, point to reflect 

the change in NO, emissions input by the user, and then finding the initial NMOC 

concentration that, along with the adjusted NO, concentration, will produce an 

ozone value of 0.12 ppm (again, within 0.0005 ppm). The VOC reduction estimate 

is then calculated as the percent change in NMOC concentration from the base case 

point to the post-control point. 

Following Gipson (1984), the EKMA option is activated by an input record 

with the code word EKMA located in Columns 1-4. The design ozone value is then 

placed in the first numeric field of the EKMA input record. The second numeric 

field of this record contains the NM0C/N0, ratio. The percent change in NO, 

emissions that is expected between the base case and the post-control time periods 

is coded in the third numeric field. This value should be entered as the percent 

change. Thus, a positive entry corresponds to an increase, and a negative entry, 

to a decrease. (For example, a 5 percent increase would be coded as 5.0, and a 

5 percent decrease, as -5.0.) The fourth numeric field is used to signify a 

change in transport conditions. If the same transport conditions are assumed 

36 
P.48 

for the base case and post-control case, this entry may be left blank. Otherwise, 

a numeric entry (e.g., 1.0) denotes that transport conditions to be used for the 

post-control case are different from those used for the base case, and these new 

values are coded in the next input record. 

The first two fields of this next input record contain the surface and 

aloft ozone concentrations (in ppm), respectively. If a negative value is input, 

then future-year ozone transport is estimated using the curves described in EPA 

(1989) and shown in Figure 3. As noted in EPA (1989), cities in the ROMNET domain 

should follow alternative procedures which are currently being developed for 

preparation of present and future levels of ozone and precursors aloft. The third 

field contains the concentration of NMOC transported in the surface layer for 

the post-control situation. It is recommended that this value be set to zero. 

The fourth field represents the concentration of NMOC transported aloft for postcontrol conditions. It is recommended that this value be set to 24 ppmC if the 

default NMOC aloft conditions are used. The next two fields (five and six) 

contain the future NO, surface and aloft transport levels (in ppm). The user 

should note that the structure of this input record is similar to that of basecase transport level will be used for the post-control case. Also, no provisions 

are included for making any changes to the composition of NMOC used in the 

simulations (i.e., the same NMOC transport composition will be used for both base 

case and post-control point). 

The last line of the EKMA option contains the median 0600-0900 NMOC and 

NO, values, which are used internally by OZIPM-4. This line is also used to 

input the base-year NMOC and NO, concentrations (in units of ppmC and ppm) in 

Columns 31-40 and 41-50 if the user already has this information from single 

37 
00 

(PPM) .NSPORT 

P OZONE FUTURE 

0.12 

0.11 

0.1 

0.09 

0.08 

0.07 

0.06 

0.05 

0.04 

0.03 

0.02 

0.01 

0 T I I I I 1 I I I I 1 I 1 I 1 I 1 1 T 

O 0.02 0.04 0.06 0.08 0.1 0.12 0.14 0.16 0.18 0.2 

PRESENT OZONE TRANSPORT (PPM) 

Isolated Area Area With Large llonattainr.ient Area Upwind 

FIGURE 3 

FUTURE OZOHE TRAIISPORT AS A FUIICTIOU OF PRESEHT TRANSPORT 
P.50 

CALC runs or from previous simulations. If a negative NMOC/NP, ratio is input, 

OZIPM-4 will read the base-year location and skip to the future-year control 

estimates. This capability saves computer time and costs. 

As just described, the EKMA option causes the program to compute the VOC 

reduction (in percent) needed to lower the base ozone to 0.12 ppm. Another option 

available to the user is the ability to generate supplemental information. An 

entry of 1.0 in the fifth numeric field of the EKMA line generates a tabular 

report showing the change in ozone as a function of percentage change in VOC. 

Predicted ozone corresponding to VOC reductions of 10 percent, 20 percent, 30 

percent, ... and 100 percent, respectively, are printed. If a value of 2.0 is 

coded instead, the predicted ozone concentrations will also be written to a userdefined file, which might be used for subsequent analysis or graphical display 

One output record is written to the file for each EKMA option that is activated. 

The output format consists of 11 fields, each 5 columns wide. The first field 

(Columns 1-5) contains the base-case ozone value. The remaining 10 fields contain 

the ozone predictions corresponding to the VOC reductions of 10 percent, 20 

percent, 30 percent, ... 100 percent, in that order. The user can perform a 

single specified VOC reduction if a nonzero value is declared in the sixth numeric 

field. 

3.2.3 Generating an Isooleth Diagram (ISOP) 

Up to six additional options can be used when generating an isopleth 

diagram: ISOPLETH. TITLE. PLOT. SPECIES. ACCURACY, and ALREADY. These options 

are described next. 

3.2.4 ISOPLETH Potion 

In all OZIPM-4 isopleth diagrams, the origin represents 0.0 initial 

0600-0900 a.m. NMOC concentrations (ppmC) and 0.0 NO, concentrations. The 

39 
P.51 

maximum NMOC and NO, values represented on the abscissa and the ordinate can be 

changed from their respective default values of 2.0 ppmC NMOC and 0.14 ppm NO, 

by putting the desired maxima into the first two numeric fields of the ISOPLETH 

line. The desired maximum NMOC concentration should be placed in the field of 

Columns 11 through 20. The desired maximum NO, concentration should be placed 

in the field of Columns 21 through 30. 

Any number can be used for the desired maximum NMOC and NO, concentrations. 

However, because the scales on the abscissa and the ordinate are divided into 

ten and seven divisions, respectively, only certain values of the maximum will 

produce even markers. Thus, to produce an easy-to-use diagram, the NO, maxima 

should be evenly divisible by seven (e.g., 0.14, 0.21, 0.2S, 0.35, etc.). Similar 

consideration should be given to selecting an NMOC maximum. 

The desired number of isopleths in the diagram should be inserted (followed 

by a decimal point) in the field of Columns 31 through 40 of the ISOPLETH line. 

Up to 20 isopleths can be drawn (the default value is 11). OZIPM-4 then reads 

the proper number of fields from the succeeding 1 ine or 1 ines to provide the ozone 

concentrations (in units of ppm) for which isopleths are to be drawn. For 

example, inserting 10.0 in Columns 31-34 of ISOPLETH causes OZIPM-4 to read the 

seven 10-space numeric fields on the next line and three on the succeeding line. 

(OZIPM-4 does not read past Column 70 on any line except the program title line.) 

OZIPM-4 can provide isopleth diagrams for up to five species when the SPECIES 

option is specified. The user must enter the number of species to be plotted 

in columns 61 to 70. The program will read the appropriate set of isolines to 

be plotted based on the value in columns 61 to 70 (one set per species). The 

number of isolines for each set is determined from the value entered in columns 

40 
P.52 

31 to 40. The user enters the values for each set of isolines after the ISOPLETH 

line. 

3.2.5 TITLE Option 

The title can be changed by inserting a line with the word TITLE 

followed by a line with the desired title. Everything in Columns 1 through 72 

of this title line will be printed on the output and isopleth diagrams in place 

of the default title, "Standard Ozone Isopleth Conditions." As with all options, 

these lines must precede the ISjQPLETH, CALCULATE, or EKMA lines. 

3.2.6 PLOT Potion 

Any plotting package that can be called using the standard CALCCMP 

subroutines can be used. Calls to these routines are activated by a line with 

the code word PLPT. This line must precede the ISPPLETH line. The actual 

CALCPMP routines called are PLOTS, PLOT, NUMBER, SYMBOL, and NEWPEN (if 

necessary). The use of the CALCOMP routines is discussed in Section 5. 

The user also has the option to specify the actual size of the plot by 

defining the lengths (in inches) of the sides of the diagram. Columns 31-40 

are used for the abscissa of the diagram. Columns 41-50 are used for the ordinate 

of the diagram. The size of title characters and axes numbers and the size of 

the isopleth labels can also be set by the user in Columns 51-60 and 61-70, 

respectively. The default values are given in Section 4. If the user wishes 

to reset any of these values, it is recommended that all values change 

proportionally. 

Another option on the CALCOMP plots is the overlay of gridded lines on the 

isopleth diagram. This is done by declaring any nonzero positive values in 

Columns 21-30. If this option is exercised, a grid of different colors will be 

overlaid onto the diagram. If the user does not have access to the choice of 

41 
P.53 

different pen colors, use of this option is not recommended. If there is access 

to a matrix plotter (such as the VERSATEC plotter) and the choice of lines 

consists of thickness and pattern (i.e., dot-dash on solid patterns), the user 

can then enter a negative nonzero value in Columns 21-30. The absolute value 

of the number entered represents the user's choice of pattern and thickness. 

This number varies with different computer systems. 

3.2.7 SPECIES Potion 

The PZIPM-4 package also has the capability of plotting an isopleth 

for any species in the kinetic mechanism. For instance, a user may be interested 

in plotting an NP, or PAN (peroxyacetylnitrate) isopleth. To activate this 

option, the user inputs a line with the word SPECIES in the first 10-column field 

and the number of species to be plotted. On the next line, the species names 

(or alphanumeric symbols), as used in the kinetic mechanism, are placed in the 

first four columns"of each 10-column field (i.e., 1-4, 11-14, 21-24). The program 

will calculate maximum 1-hour values for the species of interest. Isopleth 

diagrams will be generated for all species of interest when the ISOPLETH option 

is used, as noted earlier. If the SPECIES line is not used,, the program will 

be set to the default species 0, (ozone). The SPECIES option can also be used 

with the CALCULATE option to generate concentration-time plots for the species 

of interest. 

3.2.8 ACCURACY Potion 

The ACCURACY option controls the number of simulation points used in 

generating an isopleth diagram. The CZIPM-4 performs 121 simulations. Use of 

the ACCURACY option is not recommended for routine applications of CZIPM-4. The 

spline tension factors used for the spline interpolation routines are specified 

in Columns 41-50 and 51-60. Since u;;i L^^T H option requires greater amounts 

42 
P.54 

of execution time, the user is advised to perform several single calculations 

near the maximum NMOC and NO, concentrations to assure that the design ozone 

isoline occurs near the upper right portion of the diagram. Poor choices for 

the maximum NMOC and NO, concentration can lead to isolines occurring off the 

diagram or may be compressed into a small part of the diagram. 

3.2.9 ALREADY Optign 

Results from previous simulations can be utilized with the ALREADY 

option. To incorporate results from a previous run, the following conditions 

must be identical in both runs: the NMOC and NO, scales, and the city-specific 

options. Such a situation could occur when: 

An initial run is terminated because of a time restriction; 

The user wishes to repeat the run with the PLOT option to obtain a CALCOMPgenerated plot; or 

The user wishes to alter the tension factors used in the interpolation 

schemes; 

The user wishes to plot an isopleth for a species other than the first 

species specified by the SPECIES option. 

To input the results of previous runs, the number of completed simulations 

is entered in the first numeric field (Columns 11-20) of the ALREADY option. 

The results of those simulations must be entered on the following lines in the 

same order in which they are calculated. Each line contains the results of one 

simulation. Field 1 (Columns 1-10) contains the initial NMOC concentration, Field 

2 (Columns 11-20) contains the initial NO, concentration, and Field 3 (Columns 

21-30) contains the resulting maximum 1-hour average 0, (or other species) 

concentration. If a negative number of completed simulations is entered, then 

OZIPM will read the completed simulation results from an external file 

automatically generated by the OZIPM from the previous run. 

43 
P.55 

4.0 USING THE CBM-4 IN OZIPM-4 

The carbon bond concept (Whitten, Hogo, and Killus, 1980) was developed 

mainly to simplify chemical kinetics mechanism use in atmospheric applica- tions. 

Therefore, the simple procedures developed for earlier versions of the carbon 

bond mechanism used in EKMA and published in several documents can, for the most 

part, be applied to the use of the CBM-4. The most recent documenta- tion for 

using carbon bond chemistry in EKMA can be found in Killus and Whitten (1984), 

Gipson (1984), and Hogo and Whitten (1985). The detailed development of the CBM4 is documented in Gery, et al (1988). 

The carbon bond mechanism (CBM-4) is actually a hybrid of expl icit chemistry, 

surrogate approximations, and lumped/generalized chemistry designed to simulate 

the broad features of urban smog chemistry. Explicit chemistry is used to treat 

the inorganic and carbonyl species plus the chemistries of ethene, toluene, and 

xylene. Surrogate approximations are util ized to treat mono-substituted aromatics 

such as propyl benzene and di-substituted aromatics such as diethyl benzene. The 

carbon bond lumping method is used primarily for paraffins and olefins. 

Each part of the CBM-4 chemistry, such as the inorganic subset or the ethene 

chemistry, conforms to current literature review studies and has been extensively 

tested against smog chamber data of organics/NO, systems (Gery, et al, 1988). 

In addition, the entire CBM-4 was used to simulate a new series of auto exhaust 

and synthetic auto exhaust experiments involving a variety of conditions. Most 

of the smog chamber experiments used for CBM-4 testing were performed in the 

outdoor dual-chamber facility of the University of North Carolina, which is a 

well-characterized chamber with extensive analytical capabilities. The CBM-4 

also successfully simulated multiple day experiments using a synthetic urban 

44 
P.56 

mixture of hydrocarbons performed in the outdoor dual smog chamber at the 

University of California at Riverside (Gery, et al, 1988). 

In this section, a description of the CBM-4 and information for its use in 

OZIPM-4 is presented. 

4.1 DEFAULT CBM-4 MECHANISM 

The default chemical mechanism implemented in OZIPM-4 is the CBM-4 mechanism 

presented in Appendix A. The CBM-4 mechanism consists of 34 chemical species 

and 82 chemical reactions. The CBM-4 contains 9 primary organic species (see 

Table 1). 

TABLE 1. CARBON NUMBERS OF CARBON BOND GROUPS FOR PRIMARY SPECIES 

Carbon Bond Group 

PAR 

ETH 

OLE 

TOL 

XYL 

FORM 

ALD2 

ISOP 

NR 

Carbon Number 

(carbon atoms per molecule) 

1 

2 

2 

7 

8 

1 

2 (acetaldehyde) 

5 

.1 

The species NR represents that portion of different molecular species treated 

as unreactive. Several species whose concentrations do not vary (such as 0: 

and N,) are lumped in with the rate constant. The default concentration of H20 

used in the CBM-4 corresponds to 50 percent relative humidity (20,000 ppm) at 

approximately 303°K. 

The CBM-4 mechanism shown in Appendix A is that discussed by Whitten and 

Gery (1986) except that one reaction has been added. The following reaction, 

45 
P.57 

NR - NR k - 1 min1 , 

is added to account for the nonreactive species. 

4.2 DEFAULT PHOTOLYSIS RATE CONSTANTS 

The CBM-4 chemical mechanism contains 11 photolysis reactions that vary 

with solar zenith angle (see Table 2). The- photolytic rate constants for N02 

are stored in OZIPM-4 as a function of zenith angle. These rates, which were 

derived by Jeffries and Sexton (1987) and Gery, et al. (1988), are the recommended 

j-values and are given in Table 3. The default values represent the reaction 

rate constants at approximately 640 m above sea level (which are more 

representative of the entire mixed layer). 

Three of the photolysis reactions shown in Table 2 (Reactions 8, 14, and 

23) vary with zenith angle in a manner similar to that of NO, photolysis. The 

photolytic rate constants for these reactions can be described by applying a 

single multiplication factor to the N0? photolytic constants. (For example, 

the multiplication factor for Reaction 8 is 0.053). 

Seven of the reactions in Table 2 have photolysis rates that vary with 

zenith angle independently of N0: photolysis. The default ratios to N02 photolysis 

for four of these reactions (Reactions 9, 38, 39, and 45) are stored in 0ZIPM4 and are shown in Table 4. A multiplication factor of 1.0 is entered into the 

rate constant slot of the reaction lines for these reactions. 

Two of the species shown in Table 2 (OPEN and MGLY) are expected to photolyze 

with a zenith-angle dependence similar to that of formaldehyde photolysis to 

radicals (Reaction 38); HjO, has a zenith-angle dependency that is similar to 

the photolysis of formaldehyde to stable products (Reaction 39). We therefore 

46 
P.58 

use the zenith-angle-dependent ratios given in Table 4 as default values for these 

reactions and multiply the resulting rates by the factors given in Table 2. If 

new rates other than those recommended in Table 4 are used, the factors given 

in Table 2 may have to be recalculated to maintain the same absolute rate 

constant. 

4.3 DEFAULT VOC AND NMOC REACTIVITIES 

The organic species in the CBM-4 mechanism (see Table 1) are the same as 

those found in the CBM-3 mechanism (Killus and Whitten, 1984; EPA, 1984), except 

that CARB (from the CBM-3) is divided into FORM and ALD2, ARO (from the CBM-3) 

is divided into TOL and XYL and ISOP is added. Therefore, many of the procedures 

described by EPA (1984) for the use of the CBM-3 in EKMA apply to the CBM-4 

mechanism. Table 5 shows the recommended transported NMOC concentrations in 

the surface layer and aloft along with the default carbon fractions associated 

with the transported NMOC. Since OZIPM-4 does not contain any default 

concentrations for transported NMOC and aloft NMOC, it is recommended that the 

concentrations shown in Table 5 be used with CBM-4 when no specific measurements 

are available. Table 6 contains the default composition for the 0600-0900 NMOC 

mix and VOC emissions. 

Reactivities of NMOC in numerous cities have been computed based upon K^ 

values. Ka, values are rate constants which give a measure of the reactivity 

of a class of compounds with OH radicals. The weighted sum of these K^ values 

gives an estimate of the overall reactivity of the NMOC mix. 

47 
P.59 

TABLE 2. CBM-4 Photolysis Reactions 

Reaction 

Number 

1 

8 

9 

14 

23 

34 

38 

39 

45 

69 

74 

Multiplication 

Reaction 

NO, + h v - NO + 0 

0, + h v - 0(JP) 

0, + hv - O('D) 

NO, + h v -» 0.89 NO, + 0. 

(

JP) + 0.11 NO 

HNO, + h v - NO + OH 

H,0, + h v - 20H 

FORM + h v - 2HO, + CO 

FORM + h v - CO 

ALD2 + h v -r XO, + 2HO, + 

+ FORM 

OPEN + h v - C,03 + HO, + 

MGLY + h v - C,0, + HO, + 

890 

CO 

CO 

CO 

Photolysis 

Rate 

See Table 3 

0.053 x k, 

See Table 4 

33.9 x k, 

0.1975 x k, 

0.189 x k„ 

See Table 4 

See Table 4 

See Table 4 

8.40 x kJ8 

8.96 x kM 

48 
P.60 

TABLE 3. NO, PHOTOLYSIS RATE CONSTANTS STORED IN OZIPM-4 

Zenith Rate 

Angle Constant* 

0 0.5893 

10 0.5851 

20 0.5713 

30 0.5470 

40 0.5093 

50 0.4537 

60 0.3740 

70 0.2578 

78 0.1341 

86 0.0242 

*Units are min'1 

49 
TABLE 4. PHOTOLYSIS REACTION RATE RATIOS STORED IH THE OZIPM-4* 

in 

O 

Zenith Angle 

0 

10 

20 

30 

40 

50 

60 

70 

78 

86 

ALD2 

CO • 

• h V - X02 • 2H02 • 

FORH 

5.89E-4 

5.78E-4 

5.50E-4 

5.03E-4 

4.36E-4 

3.55E-4 

2.57E-4 

1.59E-4 

8.95E-5 

8.26E-5 

FORH + h V - CO

 2 

5.75E-3 

5.73E-3 

5.67E-3 

5.54E-3 

5.35E-3 

5.08E-3 

4.63E-3 

4.01E-3 

3.48E-3 

5.25E-3 

FORM • h V - 2H02 + CO 

3.70E-3 

3.66E-3 

3.56E-3 

3.40E-3 

3.14E-3 

2.80E-3 

2.33E-3 

1.74E-3 

1.28E-3 

1.78E-3 

0 3 • h v •> O 1D 

4.61E-3 

4.48E-3 

4.13E-3 

3.59E-3 

2.87E-3 

2.08E-3 

1.24E-3 

5.43E-4 

2.24E-4 

1.24E-4 

Source: Jeffries and Sexton (1987) , 

/Ratios are relative to N02 photolysis. Rate constants are determined by multiplying the ratio by k, 

3These ratios, multiplied by the factor in Table 4-3 are also used for H2 02 . 

'These ratios, multiplied by the factors in Table 4-3, are also used for MGLV and OPEN. 

MO * 

2 

50 
P.62 

The •(«, value for an NMOC mix can be determined using the following equation: 

j£"- PAR * 1203 + ETH * 5960 + OLE * 21000 + ALD2 * 12000 + TOL * 

1307 + XYL * 4525 + FORM * 15000 + ISOP * 28400 

Where: K^~is the average K^, value for the NMOC mix, PAR is the fraction 

of the mix considered paraffin (based upon the CBM-4 splits). 

A typical city is expected to have an average K^, value that falls between 

2700 and 3600 min'1. If the computed «« value, based upon a city-specific NMOC 

distribution, does not fall within this range, the process of determining the 

city-specific distribution should first be redone to check for errors. If no 

errors are found, the default reactivity should be utilized. 

Requests to use reactivities other than the default must be reviewed and 

approved by the appropriate Regional Office in cooperation with the Model 

Clearinghouse. 

4.4 SELECTING A USER-SPECIFIElToRGANIC REACTIVITY 

If 0600-0900 ambient organic measurements are available, they may be used 

to calculate organic reactivity rather than using the default carbon fractions 

that are stored in OZIPM-4. Table 7 shows how to determine the CBM-4 fractions 

from 0600-0900 a.m. ambient data reported in ppmC. 

The following paragraphs describe step-by-step how the organic reactivity 

is defined based on the ambient measurements shown in Table 7. Before we discuss 

these procedures, we note that, in general, ambient measurements are reported 

in the following-units: 

ppm (parts per million) 

pphm (parts per hundred million) 

51 
P.63 

TABLE 5. DEFAULT NMOC FRACTIONS USED IN OZIPM-4 

Carbon Fraction 

Transported 

Species Surface Layer Aloft Layer 

ETH ' * 0.034 

OLE * 0.020 

ALD2 * 0.037 

FORM * 0.070 

TOL * 0.042 

XYL * 0.026 

PAR * 0.498 

ISOP " * 0.000 

NR * 0.273 

Total NMOC * 0.030 

(ppmC) 

•Assume to be zero. 

52 
P.64 

TABLE 6. DEFAULT COMPOSITION FOR INITIAL NMOC MIX AND VOC EMISSIONS 

Bond Type Default Value 

ETH 0.037 

OLE 0.035 

ALD2 0.052 

FORM 0.021 

TOL 0.089 

XYL 0.117 

PAR 0.564 

ISOP _ 0.000 

NR 0.085 

•Fractional values (i.e., 3.7 percent of the carbon in a measured NMOC 

concentration is assumed to be Ethylene) 

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t—> 

^-* •M 

u 

V 

> 

p — <o 

c_> .. IO 

•«-> <a " 3 

C 

O 

.a e. A3 

O 

o e. 

• a >> 4 = 4 -

o a> 

u e. 

3 

o 0 0 

* 

(1976 +J 

c <u 

> »— 

o >» 4 3 <U 

e D 

-4-> 

3 

4 3 

r"— >» 4 = 

• * J <U 

E 

•*» • o CM 

* 

CM 

</l <o 

• a <u * J e. 

O a . eg t_ 

i ^>TM > 

•»-> 

u 

<u e. e. 

o 

o 

c 

• - H *) * ? 

. 

.—* VO r^ en 

<-H 

+ J ' L. OJ 

> 

,_ <0 

O >> 4 3 a> 

c CO 

X <u 

JZ 

o 

u >» VJ 

</» <a 

• 3 <D 4 J (-

o a . CO e. >» F-

"*" 

4-> 

O at £_ L. 

O 

o 

c 

^-( * * 

55 
P.67 

Table 7b 

Compound 

OLE 

PAR 

TOL 

XYL 

FORM 

•ALD2 

ETH 

NR 

NMOC 

ppm 

.026 

1.290 

.030 

.020 

.003 

.003 

.043 

.213 

Carbon 

Number 

**** 

2 

1 

7 

8 

1 

2 

2 

1 

NMOC 

ppmC 

.052 

1.290 

.21 

.160 

.003 

.006 

.086 

.213 

Carbon 

Fraction 

.026 

.638 

.104 

.079 

.001 

.003 

.043 

.105 

Adj 

Carbon 

Fraction 

.026 

.638 

.104 

.079 

.021 

.033 

.043 

.105 

Compound 

OLE 

PAR 

TPL 

XYL 

FORM 

ALD2 

ETH 

NR 

Final** 

Carbon 

Fraction 

.025 

.608 

.099 

.075 

.020 

.031 

.041 

.100 

  From Table 1 

**  - Totals adjusted to 1.00 

56 
jy>8 

ppb (parts per billion) 

liq/m1 (micrograms per cubic meter) 

In some cases, the organic compounds may be expressed in the above units 

either as a molecular total or as a carbon total (i.e., the actual molecular 

weight or the molecular weight of carbon is used). In general, chemical 

mechanisms are based on molecular reactions or the number of molecules involved. 

The first three units presented above are in the units necessary for most 

chemical mechanisms. The fourth unit is a mass unit and must be converted to 

molecular units. The following equation is used to convert mass units to 

molecular units: 

C*. = Q-QJ44 x C^.5 

where MW is the molecular weight in units of g/mole of the organic compound. 

Molecular weighty for many compound are given in Table B-1. The conversion 

factor, 0.0244, is based on the perfect gas law at 25°C and standard pressure. 

To obtain molecular units as carbon, one needs to multiply by the number of 

carbons found in the organic compound. (Also shown in Table B-1). 

Table 7 shows ambient organic compound measurements in the Los Angeles 

area (Calvert, 1976). The measurements are reported in molar units (ppmC in 

this case). To obtain the carbon bond reactivity, one must convert the readings 

from ppmC to ppm. This is done by dividing the concentration in ppmC by the 

carbon number for the compound. Once the concentrations are in ppm, one must 

assign the individual carbon atoms of each organic compound to the appropriate 

carbon bond group according to Table B-2 in Appendix B. Table B-2 shows the 

assignment for each carbon atom from the molecular compound to the carbon bond 

57 
P.69 

groups. For example, the organic compound C3H, (Propene) shown in Table 7 

comprises one OLE and one PAR. Thus, of the three carbon atoms of propene, two 

are assigned to OLE (because each OLE group contains two carbons), and one is 

assigned to PAR. To calculate the concentrations of OLE and PAR from propene, 

we multiply the number of each bond group by the concentration of propene (in 

ooml. Thus, the propene concentration of 0.0087 ppm produces 0.0087 ppm of OLE 

and 0.0087 ppm of PAR. As another example, Appendix B shows that benzene (CSH„) 

consists of five NR and one PAR. Applying the above procedures, we obtain 0.041 

ppm of NR and 0.0082 ppm PAR. 

This procedure is followed for all the organic compounds identified in 

Table 7. The carbon bond concentrations are summed as shown in Table 7b. The 

OZIPM-4 requires all organic fractions to be on a "per carbon" basis. Thus, the 

concentrations for each carbon bond group are multiplied by the appropriate 

number of carbons reported in Table 2. These values are then divided by the 

total NMOC (2.021 ppmC) to obtain carbon fractions. 

In the example presented in this section, only surrogate carbonyls could 

be included in the speciations because carbonyl compounds per se (aldehydes and 

ketones) could not be detected by the instrumentation used. Carbonyl compounds 

were undeniably present, however, and they are significant contributors to smog 

chemistry. Therefore, some estimates of carbonyl emissions must be made. 

Investigations by Killus and Whitten (1984) show that an estimated 5 percent of 

the total organics are carbonyls. Of the 5 percent, 60 percent is ALD2 and 40 

percent is FORM. Thus, for those cases in which there are no measured carbonyls, 

we must add 5 percent carbonyls (3 percent ALD2 and 2 percent FORM) to the total 

organics. The carbon fractions adjusted for the carbonyls are shown in the fifth 

column of Table 7b. Please note that the individual carbon fractions must be 

58 
P.70 

adjusted so that they total 1.00 and not 1.05. For this example, the numbers 

shown in Column 5 of Table 7b would be input into the OZIPM-4 program if the user 

chose not to utilize OZIPM-4's default assumptions concerning reactivity. 

59 
P.71 

5.0 USER'S GUIDE 

This chapter describes the format of the input data, the types of errors 

and warning messages that can occur, and some special problems to be considered 

in the installation of the OZIPM-4 program on a specific facility. 

The system structure of OZIPM-4 is shown in Figure 4. The program retrieves 

card-image input, and produces line printer output. Two.optional output files 

may also be generated by the user. The first is an output file that contains 

the data needed to produce an isopleth diagram on an off-line plotter. The 

second file contains information on the change in ozone as a function of VOC 

emission reduction that is produced by the EKMA routine. 

A simulation section controls the individual model simulations, and an 

interpolation and plotting section controls the generation of isopleth diagrams. 

OZIPM-4 also contains a section to directly estimate the VOC control calculations; 

the EKMA routine. 

5.1 FORMAT OF INPUT DATA 

The options in OZIPM-4, which were discussed in Section 3, are listed in 

alphabetical order in Table 8." For each option, the locations of the different 

parameters on the appropriate lines are shown. The order of the OZIPM options 

in the input file is not important except for the ISOPLETH. EKMA. and CALCULATE 

options. Any options to be activated for simulations must precede these three 

options. One other exception is that the TIME option must precede the DILUTION 

option. Consequently, the following order is recommended. Options used to input 

city-specific information (£LA£E, TIME. DILUTION, I£M£ERATURE, AMISSIONS, 

CREDIT, REACTIVITY. TRANSPORT. BIOGENICS and WATER, etc.) should be 

"For convenience, Table 8 appears at the end of this section. 

60 
CARD IMAGE 

INPUT 

OZIPM-4 

PRINTOUT 

OPTIONAL OFF-LINE 

PLOTTER 

FIGURE 4 SCHEMATIC OF OZIPM-4 SYSTEM 

^i 
P.73 

listed first. The next group of options affects some of the operational aspects 

of OZIPM (ACCURACY. ALREADY. PLOT, and SPECIES). The options that actually 

initiate simulations follow (CALCULATE, EKMA, and 1SJ1ELETH). The last line of 

any input set must be a blank line. 

As shown in Table 8, all four-letter code words (e.g., TITL. PLAC. etc.) 

that activate an option must begin in Column 1. Each line containing such a 

code word has up to six numeric fields, each ten spaces wide, beginning in Column 

11. An entry can be made anywhere in a field, but a decimal point must always 

be used, even with integer values. Additional data lines are asso- ciated with 

some options. These lines must follow the option line in the order specified 

in Table 8. For example, the line containing the title must immediately follow 

the line with the code word TITL. Data lines that do not begin with code words 

can contain up to seven 10-column fields beginning in Column 1. Similar to the 

numeric fields on lines with code words, entries may be made anywhere in the 

field provided a decimal is used. 

As previously described, most parameters have associated default values. 

These are indicated by DF in Table 8. If no entry is made in a numeric field, 

the default value will be assumed. For example, if the only entry made on the 

PLACE line is in the first numeric field, the default value of 118.25 will be 

assumed for the second numeric field, 7.0 for the third, etc. 

5.2 PROGRAM-GENERATED ERROR MESSAGES 

This section discusses potential output error messages produced by 0ZIPM4. Two types of error messages can be generated: 

(1) Fatal error messages--messages caused by problems that immediately 

halt any further computation. 

62 
(2) Nonfatal error messages—messages caused by problems that do not cause 

an immediate halt in computation. 

These types of messages are discussed next. 

5.2.1 Fatal Error Messages 

Seven fatal error messages can occur during OZIPM runs. Five of these 

occur because the integration scheme cannot proceed further. 

Descriptions of each message are included here: 

THE LOWEST OZONE LINE CANNOT BE PLOTTED; INCREASE THE MAXIMUM 

HC AND NO, VALUES 

If the concentration of ozone predicted from the maximum NMOC and NO, 

concentrations (listed on the ISOPLETH line, or NMOC = 2.0, NO, = 0.14 by 

default) is less than the lowest ozone isopleth line to be plotted, the 

program will stop. The user can fix this problem either by increasing the 

maximum NMOC or NO, concentrations or by reducing the concentrations at 

which ozone isopleths are to be plotted. 

NO LINES CAN BE PLOTTED; BACKGROUND ONLY PRODUCES TOO MUCH 

PZONE - PPM 

This message is the opposite of the previous message. If the amount of 

ozone predicted at NMOC and NO, concentrations of 0.0 is greater than the 

highest ozone isopleth line desired, the program will stop. 

The following error messages all stem from problems encountered in the 

integration scheme routines: 

PROBLEM APPEARS UNSOLVABLE WITH GIVEN INPUT 

INTEGRATION HALTED BY DRIVER AT T = , EPS TOO SMALL TO BE ATTAINED 

FOR THE MACHINE PRECISION 

KFLAG = -2 FROM INTEGRATOR AT T - , H = THE REQUESTED 

ERROR IS SMALLER THAN CAN BE HANDLED 

KFLAG = -3 FROM INTEGRATOR AT T = CORRECTOR CONVERGENCE COULD 

NOT BE ACHIEVED 

ILLEGAL INPUT..EPS.LE.O 

If any of these messages occur, the user should try the following 

procedures: 

63 
P.75 

Check input to be sure all data are correct (e.g., check NMOC and NO, values 

on a CALCULATE option, check for negative error tolerance on the ACCU option 

line, and so on). 

Raise the value of the error tolerance, if necessary, by adjusting the 

value in the third field of the ACCURACY option. 

Redefine the density of simulations (e.g., change the'maximum NMOC or NO, 

concentrations). 

As a last resort, alter the simulation conditions slightly (e.g., change 

emissions, dilution, etc.). 

5.2.2 Nonfatal Error Messages 

One nonfatal error message can occur in OZIPM-4 runs. The user may 

wish to redefine the situation (i.e., the limits of the diagram) or to check 

the input data. 

THE OPTIONS INSTRUCTION CANNOT BE PROCESSED 

If this message occurs, the user should check for an error in the input 

data. 

5.3 COMPUTER CONSIDERATIONS 

The OZIPM-4 program consists of one main program and 55 subprograms. It 

requires about 30,000 16-BIT words of core in a PRIME 750 computer system. 

Typical run times with the ISOPLETH option on the IBM 3090 computer are usually 

less than 5 minutes. Complete listings of the source code are shown in Volume 

2. Also included in OZIPM-4 are five calls to CALCOMP subroutines. 

The following paragraphs discuss special language considerations, use of 

CALCOMP routines, and computer control language. 

5.3.1 Language Considerations 

Although OZIPM-4 has been written to conform with ANSI standard FORTRAN 

language, certain features of the code in OZIPM-4 are not compatible on all 

computer systems. The variable UROUND in BLOCK DATA should be set to the roundoff error associated with each comouter system. Currently, UROUND is set to the 

64 
P.76. 

round-off error of 2.4 x IO'7 associated with a PRIME 750 computer system. To 

reset UROUND, line B55 in the BLOCK DATA routine should be changed as follows: 

DATA UROUND/user's round-off error/ 

UROUND is calculated from the number of significant digits (N) used for the 

mantissa of a floating point constant: 

UROUND - 2*\ 

For the PRIME 750 computer, each word contains 32 BITs, of which 22 are used 

for the mantissa. Thus, 2"a is equal to approximately 2.4 x 10*'. This is the 

value currently set in OZIPM-4. 

Another variable in OZIPM-4 that is machine-dependent is EXPMAX, which is 

found in subroutines CURV1 and KURV1. This variable represents the maximum 

possible value for the exponent of e. For the PRIME computer, the range of the 

real constants is from 10'" to 10M. Hence, the maximum value for the exponent 

of e is 

i.e., EXPMAX is 87.4 for the PRIME computer, the value currently set in 0ZIPM4. To reset EXPMAX, the user must change line B55 in BLOCK 

DATA accordingly: 

DATA EXPMAX/user's maximum exponent/ 

The OZIPM-4 prints the input file on the output file so that users can easily 

see any problems with the input file. To do this, the input file (FORTRAN unit 

5) must be rewound. Some computer systems do not allow a rewind option on the 

input file. If this is the case, lines A125-A136 in the MAIN routine should be 

taken out. Some computer systems do not allow arguments to be in a mixed mode 

(i.e., a REAL variable declared as INTEGER in separate subroutines). If this 

65 
P.77 

is the case, line AG13 in subroutine NSSFAC must be modified to be REAL instead 

of INTEGER. 

5.3.2 Use of CALCOMP Routines 

The CALCOMP routines required by OZIPM-4 are 

Subroutine PLOT (XX,YY,IX) 

PLOTS (XX,UU,IX) 

SYMBOL (XX,YY,HT,ITX,ANG,NCH) ' 

NUMBER (XX,YY,TC,FPN,ANG,NDEC) 

NEWPEN (IPEN) 

For users without access to these CALCOMP routines, dummy routines may be needed 

to run OZIPM-4. To generate the dummy routines, the user must have the following 

lines for each of these CALCOMP routines: 

SUBROUTINE (argument list) 

RETURN 

END 

For users with access to standard CALCOMP routines, no modifications to OZIPM4 are required. Users should check to ensure that the five routines in their 

system have the same names as those given above. 

Control Language- Since the job control language necessary to run OZIPM4 is different for each computer system, only the files required by the program 

are presented in this section. Table 9 lists the files and the FORTRAN file unit 

numbers used by OZIPM-4. 

66 
TABLE 8. INPUT FORMAT FOR OZIPM-4 OPTIONS 

Option Line No. Column Contents 

ACCURACY Increase or reduce the mathematical accuracy of the isopleth 

diagram by using more or le.ss accurate interpolation, etc. 

1-4 

11-30 

31-40 

41-50 

51-60 

61-70 

ACCU 

Not read 

Error tolerance in the numerical 

integration routine, from 0.1 to 0.00001; 

(DF » 0.003) 

Tension factor for hyperbolic spline 

functions used in first stage of 

interpolation from 0.001 to 50.; (DF 1) 

Tension factor for hyperbolic spline 

functions used in plotting isopleth lines 

(high tensions lead to straight lines 

drawn between the points obtained from the 

first stage), from 0.001 to 50.; (DF - 1) 

If any nonzero value is entered in this 

field, simulations will terminate after 

any ozone maximum; no entry produces 

results over the total simulation period 

67 
P.79 

TABLE 8 (Continued) 

Option Line No. Column Contents 

ALREADY* Include results from a previous run. 

1 1-4 ALRE 

11-20 Number of previous simulations to be input 

If the number is positive, then read the 

following lines. If the number is 

negative, then read previous simulation 

results from an external file 

1-10 NMOC concentration 

11-20 NO, concentration 

21-30 Maximum 1-hour average ozone 

concentration, ppm 

31-40 Maximum 1-hour average 

41-50 concentrations (ppm) of any 

51-60 other species for which 

61-70 isopleths are to be constructed. These 

values are optional depending on the 

number of species declared on the SPECIES 

line. (Must be in the same order as listed 

on the SPECIES line.) 

*Can only be used with the ISOPLETH options. 

68 
P.80 

TABLE 8 (Continued) 

Option Line No. Column Contents 

BIOGENICS Allow for post-0800 biogenic emissions. If the BIOG option is not 

used, defaults are no post-0800 biogenic emissions, and no 

transported surface concentrations and aloft concentrations of 

biogenics. 

1 1-4 BIOG 

11-20 Number of emission hours. Must be equal to 

number of hours set in EMIS or MASS 

options. (Expressed as a negative number) 

21-30 Enter the number of biogenic species 

(DF»0, max=5). 

31-40 Initial mixing height. Used to convert 

mass units in kg/km2 to ppm. Units must be 

in meters. 

The next set of lines are repeated for each biogenic species, 

2+ 1-4 Species name. (Note: If Isoprene is used 

then the default name should be ISOP). 

11-20 Flag to treat biogenic species as a 

specific molecular species or as Carbon 

Bond IV species (Enter a nonzero value in 

order to treat the biogenic species as CBIV species). Note: Isoprene is the only 

biogenic species currently treated 

specifically in the CB-IV mechanism. 

21-30 Present-day concentration transported in 

the surface layer (DF=0) 

31-40 Present-day concentration transported 

aloft (DF = 0.0) 

41-50*" Percent change in biogenic emissions for 

the future year 

Not used with CALC and ISOP ootions. 

69 
P.81 

TABLE 8 (Continued) 

Option Line No. Column Contents 

51-60** Future-year concentration transported in 

the surface layer (DF=0) 

61-70** Future-year concentration transported 

aloft (DF = 0.0) 

71-80 Not read 

3+ 1-10 Species molecular weight (Units of 

gm/moles) 

4+ 1-10 If a nonzero value is entered on 

(optional) 11-20 columns of line 2, the species profiles by 

bond group of the biogenic species is 

entered here. 

11-20 The species profiles should be in the 

following order: ETH, OLE, ALD2, FORM, 

TOL, XYL, PAR, and NR. 

61-70 Continue on next line (if necessary). 

71-80 Not read 

5+ 1-10 Present-day hourly biogenic emissions 

(kg/km2) 

11-20 (continue on next line if necessary) 

61-70 

"Not used with CALC and ISOP option 

70 
TABLE 8 (Continued) 

Option Line No. Column Contents 

CALCULATE Perform a single simulation with the initial NMOC and NO, 

concentrations specified on this line. 

1 1-4 CALC 

11-20 

21-30 

31-40 

41-50 

51-60 

NMOC concentration 

NO, concentration 

Information option; entry of any 

positive value will result in 

printing of the computed 

concentrations of all species, the 

rate of change of all species, 

reaction rates, etc. Photolysis 

constants are also printed 

Time (in minutes) 

of the simulation 

concentrations of 

kinetic mechanism 

(DF » 60) 

from the beginning 

at which computed 

all species in the 

are to be printed; 

Time step (in minutes) for subsequent 

printing of concentrations; (DF = 60) 

71 
P.83 

TABLE 8 (Continued) 

Option Line No. Column Contents 

CREDIT Allow for post-8 a.m. CO emissions in EKMA calculations. 

Defaults are no post-8 a.m. CO emissions, 1.2 ppm CO for the 

6-9 a.m. measurement and 0.5 ppm CO aloft. 

1 1-4 CRED 

11-20 Enter a negative number to defeat use 

of this option in multiple runs. 

21-30 Number of emission hours entered as a 

negative number. Must be equal to 

the number of hours set in MASS 

option. 

31-40 Initial mixing height. 

2 1-10 Species names. CO is the only 

name allowed. 

11-20 6-9 a.m. present day CO concentration 

21-30 Not read 

31-40 Present day CO transported aloft (DF 

- 0.5) 

41-50 Percent change in CO emissions and 6-

9 a.m. concentration for the future 

year 

51-60 Not read 

61-70 Future year CO transported aloft 

3 1-10 Present hourly emissions of CO 

11-20... in kg/km2 

72 
P.84 

TABLE 8 (Continued) 

Option Line No. Column Contents 

DILUTION Read site-specific information on initial and final mixing 

heights. Dilution is calculated using the characteristic 

curve. 

1 1-4 DILU 

11-20 Initial mixing height, ZI, meters 

(DF =• 510 m) 

21-30 Final mixing height, Z2, in same 

units as initial mixing height (DF = 

630 m) 

31-40 Starting time of mixing height change 

(2400 hour) (DF = 0800) 

41-50 Ending time of mixing height change 

(2400 hour) (DF = 1500) 

51-60 Dilution rate in percent per hour 

before and after the mixing height 

change (DF = 0) 

61-80 Not read 

73 
P.85 

TABLE 8 (Continued) 

Option Line No. Column Contents 

EKMA Used to perform a VOC emission requirement calculation. 

1 1-4 EKMA 

11-20 Base-case ozone concentration, ppm 

21-30 NMOC/NO, ratio (If the value is 

negative, the base-year NMOC and NO, 

levels have been determined in a 

previous simulation and are entered 

on line 3. Future-year calculations 

are performed based on the base-year 

NMOC and NO, levels.) 

31-40 Percentage change in NO, emissions; 

positive number for increase, 

negative number for decrease (DF = 0) 

41-50 Change in transport option indicator; 

if nonzero, input line 2 is required 

(DF = 0) 

51-60 Option to generate report of change 

in ozone as a function of change in 

VOC emissions; if 1., generate 

tabular report; if 2., generate 

tabular report and write results on 

file. (DF = 0., i.e., no report or 

file generated) 

61-70 Flag to do a calculation at a 

specified NMOC level. The NMOC level 

is expressed as a percent change from 

the base year level. The value is 

placed on line 2, Columns 61-70. Any 

nonzero value may be used as the 

flag. 

74 
P.86 

TABLE 8 (Continued) 

Option 

Line No. 

Column 

Contents 

7 

(optional) 1-10 

11-20 

21-30 

31-40 

41-50 

51-60 

Concentration of ozone transported 

in surface layer for post-control 

conditions, ppm; (DF => base-case 

level). A negative value activates 

the use of the future ozone transport 

estimate curves shown in Figure 3. 

(A value less than -100 activates the 

use of the dashed line shown in 

Figure 3.) 

Concentration of ozone transported 

aloft for post-control conditions, 

ppm; (DF - base-case level). A 

negative value activates the use of 

the future ozone transport estimate 

curves shown in Figure 3. (A value 

less than -100 activates the use of 

the dashed line shown in Figure 3.) 

Concentration of NMOC transported in 

the surface layer for postcontrol 

conditions, ppmC; (DF = base-case 

level). 

Concentration of NMOC transported 

aloft for post-control conditions, 

ppmC; (DF = base-case level). 

Concentration of NO, transported in 

surface layer for post-control 

condition's, ppm; (DF = base-case 

level) 

Concentration of NO, transported aloft 

for post-control conditions, ppm; (DF 

= base-case level) 

75 
P.87 

TABLE 8 (Continued) 

Option Line No. Column Contents 

The following line must be included. 

EKMA 3 1-10 Measured 6-9 a.m. NMOC (value used in 

emission density calculations) (DF = 

0) 

11-20 Measured 6-9 a.m. NO, (value used in 

emission density calculations) (DF = 

0) 

21-30 Calculated NMOC that yields base case 

0,. Declared if a negative NMOC/NO, 

ratio is entered on line 1(DF = 0) 

31-40 Calculated NO, that yields base case 

03. Declared if a negative NMOC/NO, 

ratio is entered on line 1 (DF = 0) 

41-50 Change in NMOC level (percent) for 

specific calculation after the baseyear ozone is estimated. (Used only 

if column 61-70 of line 1 is 

nonzero.) 

76 
P.88 

TABLE 8 (Continued) 

Option Line No. Column 

Content* 

1SQPLETH 

(optional) 

Construct isopleth diagrams for 03 and other species according 

to the input parameters. Default isopleths for 0, are 0.08, 

0.12, 0.16, 0.20, 0.24, 0.28, 0.30, 0.32, 0.34, 0.36, and 0.40 

ppm. 

ISOP 

Maximum NMOC concentration on abscissa of 

isopleth diagram; (DF - 2.0 ppmC) 

Maximum NO, concentration on ordinate of 

isopleth diagram; (DF =» 0.28 ppm) 

Number of ozone isopleths to be drawn, 

from 1. to 20.; (DF - 11) 

Any nonzero value will activate the 

printing of solar noon and the time of the 

center of the maximum 1-hour average ozone 

concentration for each simulation 

Not read 

Number of species to plot. This number 

corresponds to the number of species 

entered on the PLOT option. 

Ozone concentration of 1st 

isopleth, ppm 

Ozone concentration of 2nd isopleth, ppm 

Ozone concentration of 3rd isopleth, ppm 

Ozone concentration of 4th isopleth, ppm 

Ozone concentration of 5th isopleth, ppm 

Ozone concentration of 6th isopleth, ppm 

Ozone concentration of 7th isopleth, ppm 

1-4 

11-20 

21-30 

31-40 

41-50 

51-60 

61-70 

1-10 

11-20 

21-30 

31-40 

41-50 

51-60 

61-70 

77 
P.89 

TABLE 8 (Continued) 

Option Line No. Column Contents 

3 .1-1 0 Ozone concentration of 8th 

(optional) . isopleth, ppm 

61-70 Ozone concentration of 14th isopleth, ppm 

4 1-10 Ozone concentration of 15th 

(optional) . isopleth, ppm 

51-60 Ozone concentration of 20th isopleth, ppm 

78 
P.90 

TABLE 8 (Continued) 

Option Line No. Column Contents 

MASSEMISS Used to supply mass emission densities through which post-0800 

emission fractions are computed. 

- 1 1-4 MASS 

11-20 Number of hours of emissions (max =» 

24.)(expressed as a negative number) 

21-30 Initial NMOC concentration (used to 

compute NMOC emission fractions, ppmC) 

31-40 Initial NO, concentration (used to compute 

NO, emission fractions, ppm) 

41-50 Mixing height at start of simulation, in 

meters 

The next line is repeated if more than 7 hours of emissions are 

specified. The number of entries must equal the number of 

hours specified on line 1. 

2 1-10 VOC emission density for hour 1, 

kg/knf 

11-20 VOC emission density for hour 2, 

kg/km2 

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

The next line is repeated if more than 7 hours of emissions are 

specified. The number of entries must equal the number of 

hours specified on line 1. 

3 1-10 NO, emission density for hour 1, 

kg/km2 

11-20 NO, emission density for hour 2, 

kg/km2 

61-70 NO, emission density for hour 7. kg/km2 

79 
P.91 

TABLE 8 (Continued) 

Option Line No. Column Contents 

PLACE Input city-specific information on light intensity. Default 

- values correspond to Los Angeles on June 21, 1986. 

- 1 1-4 PLAC 

11-20 Latitude, in decimal degrees north of the 

equator (DF = 34.058) 

21-30 Longitude, in decimal degrees west of 

Greenwich meridian (DF => 118.250) 

31-40 The time zone, in hours from Greenwich 

mean time (DF » 7.0) 

41-50 The year (DF = 1986) 

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

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

2 1-24 The name of the place can be 

(optional) entered anywhere in columns 1-24. Include 

this line only if a new value is entered 

for the latitude or longitude on the 

previous 1ine. 

80 
P.92 

TABLE 8 (Continued) 

Option Line No. Column Contents 

PLOT Activates the drawing of the isopleth diagram on an off-line 

plotter. 

- 1 1-4 PLOT 

11-20 Scaling factor for the location of labels 

for each ozone isopleth. The value should 

be between 0.1 and 0.8.; (DF = 0.6) 

21-30 If nonzero, a grid is overlaid onto the 

diagram. If the value is positive and 

nonzero, a grid is overlaid on the diagram 

using a different color pen (if available) 

If the value is negative, a grid with line 

of different patterns (e.g., dot-dash) is 

overlaid on the plot. The absolute value 

of this number corresponds to different 

patterns and textures 

31-40 Length (in inches) of the abscissa (NMOC 

scale) of the isopleth diagram; (DF = 8.5) 

41-50 Length (in inches) of the ordinate (NO, 

scale) of the isopleth diagram; (DF = 

5.95) 

51-60 Size (in inches) of the numbers to be 

printed on the axes and of the characters 

in the title; (DF = 0.10) 

61-70 The size (in inches) of the labels on the 

ozone isopleths and the division marks on 

the axis; (DF = 0.07) 

81 
P.93 

TABLE 8 (Continued) 

Option Line No. Column Contents 

REACTIVITY* Contains site-specific information on organic reactivity and 

NO:/NO, ratio for the initial 6-9 AM mix and the VOC and NO, 

emissions. 

" 1 1-4 REACT 

5-10 Not read 

11-20 The number of primary organic species in 

the chemical mechanism (DF=9) 

21-30 The N0,/N0, fraction 

2 1-10 The reactivity for each of the 

organic species (up to 7 on a 

line) represented as the 

fractions of total NMOC. 

Continue on next line (if 

necessary) 

61-70 

71-80 Not read 

*If the REACTIVITY option is not used, the default fractions are those shown 

in Table 5, Section 4. 

82 
P.94 

TABLE 8 (Continued) 

Pption Line No. Column Contents 

S.PECIES This option allows the user to plot isopleths for any species 

found in the kinetic mechanism or to plot concentration-time 

profiles for species besides 03 if the CALCULATE option is used. 

1 1-4 SPEC 

11-20 Number of species to be plotted (DF = 1). 

Max = 5 

21-80 Not read 

1-4 The alphanumeric symbol of the 

11-14 species of interest; left21-24 justified (DF = 03 [ozone]) 

31-34 

41-44 

45-80 Not read 

83 
P.95 

TABLE 8 (Continued) 

Option Line No. Column Contents 

TEMPERATURE A varying diurnal temperature profile may be used during the 

simulation with this option. Temperature values should be in 

units of degrees K. Values are read for the initial time and 

-.at the end of each hour. If there are n hours, there should be 

n+1 temperature values. 

1 1-4 TEMP (DF = 303 K) 

11-20 Number of hours (n) of varying temperature 

(MAX = 24) 

21-30 Temperature at time t = 0 

31-40 Temperature at time t = 1 hr 

41-50 Temperature at time t * 2 hr 

51-60 Temperature at time t = 3 hr 

61-70 Temperature at time t = 4 hr 

71-80 Not read 

If more than 4 hours of values, continue 

on next 1ine 

2+ 1-10 Continuation of temperature values 

(optional) 

61-70 

71-80 Not read 

84 
P.96 

TABLE 8 (Continued) 

Option Line No. Column Contents 

TIME Reset starting and ending times for simulations with this 

option. 

- 1 1-4 TIME 

5-10 Not read 

11-20 Starting time for simulations based on 24-

hour clock (DF = 0800) 

21-30 Ending time for simulations (DF = 1800). 

Note: Maximum difference is 24 hours 

31-80 Not read 

85 
P.97 

TABLE 8 (Continued) 

Option Line No. Column Contents 

TITLE Input a new title. If this option is not activated, the 

default title is "Standard Ozone Isopleth Conditions." 

-- 1 1-4 TITL 

2 1-72 The title can be placed anywhere in line 

between columns 1-72 

86 
P.98 

TABLE 8 (Continued) 

Option Line No. Column Contents 

TRANSPORT Option for site-specific information on 03, N02, NMOC 

transported in the surface layer and in the air aloft that is 

entrained as the mixing height rises. (If TRAN option is not 

used, concentration of transported species is 0.) 

-.1 1-4 TRAN 

11-20 Transported ozone concentration in the 

surface layer (ppm) 

21-30 Ozone entrained from aloft (ppm) 

31-40 If nonzero and positive:* Transported NMOC 

in the surface layer (ppmC) 

41-50 If nonzero and positive:* Total NMOC 

entrained from aloft (ppmC) 

Transported NP, in the surface layer (ppm) 

NP, entrained from aloft (ppm) 

Not read 

If a nonzero negative value 

is entered in columns 31-40 of the TRAN 

line, the total NMOC transported in the 

surface layer is entered here (ppmC). 

11-20 The fraction of the total NMOC 

for each of the organic species 

transported in the surface layer 

(should be in the following order: 

ETH, OLE, ALD2, FORM, TOL, TYL, PAR, ISOP, 

and NR. 

61-70 Continue on next line (if necessary) 

71-80 Not read 

2 

(optional) 

51-60 

61-70 

71-80 

1-10 

*The default carbon fractions for NMOC transport in the surface layer and for 

NMOC aloft are given in Table 5, Section 4. 

87 
P.99 

TABLE 8 (Continued) 

Option Line No. Column Contents 

TRANSPORT 

3 1-10 If a nonzero negative value 

(optional) is entered in columns 41-50 of the total 

NMOC entrained from aloft is entered here 

(ppmC) 

11-20 The fraction of the total NMOC 

entrained for each.of the organic 

species entrained from aloft. 

Continue on next line (if 

necessary) 

61-70 

71-80 Not read 

88 
P.1 

TABLE 8 (Continued) 

Option Line No. Column Contents 

WATER Allows for varying water concentration profile. This option 

must follow the TEMPerature option. Information is entered 

regarding the number of hours with varying water concentra-

—- tions, the hourly relative humidity, and the atmospheric 

pressure. The relative humidity values are read for the 

initial time and at the end of each hour. If there are n 

hours, there should be n+1 relative humidity values. If the 

WATE option is not used, the default water concentration is 

20000 ppm. 

1 1-4 WATE (DF - 20000 ppm) 

11-20 Number of hours of varying water 

concentrations. (MAX = 24) 

21-30 Enter the atmospheric pressure; units of 

inches of Hg. (DF=29.92 inches of Hg which 

is equal to 1 atm) 

2 1-10 Relative humidity (in percent) 

at time t » 0 

3+ 

(optional) 

11-20 

21-30 

31-40 

41-50 

51-60 

61-70 

71-80 

1-10 

61-70 

71-80 

Relative humidity at time t = 1 hr 

Relative humidity at time t = 2 hr 

Relative humidity at time t - 3 hr 

Relative humidity at time t = 4 hr 

Relative humidity at time t » 5 hr 

Relative humidity at time t = 6 hr 

Not read 

Continuation of relative humidity 

values 

Not read 

89 
P.2 

TABLE 8 (Continued) 

Option Line No; Column Contents 

bbbb A blank line must follow all input lines to terminate the 

program. 

- 1 1-4 Blanks 

90 
TABLE 9. FILES USED BY OZIPM-4 

P.3 

File 

FORTRAN Read (R)/ 

Unit* Write (W) Comment 

Input file 

Output file -». 

ALREADY file 

ALREADY file 

6 

9 

8 

W 

W 

R 

PLOT file (optional) 

EKMA file (optional) 11 

The line input deck 

(line-image) 

The output of the OZIPM-4 results 

The results of each simulation on 

a diagram point are written to 

this file for later use 

File of results from a previous 

run used to continue an isopleth 

simulation or redo the isopleth 

The file to which CALCOMP or 

offline plots are written. The 

file unit is dependent on the 

computer system 

The file to which EKMA 

calculations are written when the 

range option is invoked 

*Each of the unit numbers can be changed in the OZIPM-4 program bymodifying 

the following statement in the BLOCK DATA routine: 

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

91 
P.4 

6.0 EXAMPLE OZIPM-4 RUNS 

This chapter outlines five OZIPM-4 runs which cover the basic output 

options. First, a test case run will be discussed so that a prospective user 

may ensure that OZIPM-4 is functioning properly on the user's computer 

facilities. The subsequent sections deal with predicting peak ozone (CALC 

option), making a VOC control estimate without generating an isopleth diagram 

(EKMA option),.and generating a base and future case isopleth diagram (ISOP 

option). 

6.1 OZIPM-4/CB-4 TEST CASE 

When dealing with a model and chemical mechanism as complex as OZIPM-4 and 

CB-4, special emphasis should be placed on ensuring that the program is 

operating correctly. The easiest way to check is by comparison with a test 

case. The input data for the test case has been kept simple in order to avoid 

the possibility of introducing errors that could be due to some of the other 

model inputs. Thus, before proceeding to city-specific simulations, 

replication of the test case simulation discussed here is recommended. 

The input data required to generate the OZIPM-4 output for comparison with 

the test case are shown in Table 10. 

The output that is generated by OZIPM-4 using the inputs in Table 10 is 

shown in Appendix C. Prospective users should find close agreement between 

their output and that shown. However, some discrepancies will likely occur as 

a result of differing computer systems. As a rule of thumb, predicted ozone 

concentrations should agree to the third decimal place. 

92 
P.5 

TABLE 

lQ lHPUTOA^f°R 

TEST CASE RUN 

1 

2 

3 

4 

TEST CASE 

CALC 

.02. 
P.6 

6.2 PREDICTION OF PEAK OZONE 

Table 11 shows the input structure for a sample case in which a single 

simulation is to be conducted for the purpose of predicting peak ozone. 

The output generated using this input stream is contained in Appendix D. 

Worthy of note is the fact that the predicted ozone concentrations are printed 

for each hour of the simulation period. 

6.3 PERFORMING AN EKMA CALCULATION 

In the past, ozone isopleth diagrams have been prepared in order to 

determine the initial NMOC and NO, concentrations needed to reduce the daily 

maximum ozone concentration to the level of the NAAQS. The new recommended 

approach is to utilize the EKMA option to estimate a VOC control target. The 

option is quicker than the use of the ISOPLETH option. 

Table 12 shows the input structure for a sample case in which the EKMA 

option is applied. The output generated by this example is contained in 

Appendix E. 

6.4 GENERATING A BASE CASE DIAGRAM WITH THE ISOP OPTION 

The example discussed in this section is a follow-on to the one just 

described. Suppose that, using the same model data, the goal is to generate 

an ozone isopleth diagram rather than to use the EKMA option. The ISOP option 

allows the user more flexibility concerning simulation of changes which occur 

concurrently with changes in VOC and N0X. Ordinarily, two diagrams are 

needed. As described in EPA (1989), these must be superimposed so that 

controls needed to reduce current 03 (base case diagram) to the 0.12 ppm 

(future case diagram) can be seen. The first diagram is presumed to represent 

94 
P.7 

TABLE 11. EXAMPLE INPUTS FOR PREDICTING PEAK OZONE 

TITL 

EXAMPLE OF SINGLE CALCULATION 

PLAC 

TEST CITY 

DIM 

TBff 

305 . 

WATE 

80. 

30. 

TEAM 

MASS 

9.42 

1.75 

8.11 

1.60 

BIOS 

ISOP 

68.12 

0. 

1.3 

APIH 

136.24 

0. 

0. 

0. 

2.0 

CRSD 

CO 

12.9 

12.9 

CALC 

38.629 

250. 

11. 

307. 

11. 

75. 

30. 

0. 

-11. 

7.68 

1.72 

6.18 

•1.42 

-11. 

0. 

0. 

1.0 

1. 

.5 

0. 

1.8 

0. 

1.2 

19.4 

14.2 

.8 

90.206 

1700. 

294. 

308. 

29.95 

50. 

30. 

.04 

.80 

7.54 

2.10 

5.65 

1.78 

2. 

.0001 

.1 

.8 

.0001 

1.5 

.2 

1.2 

-11. 

0. 

14.2 

15.5 

.08 

6. 

0. 

296. 

306. 

45. 

35. 

0. 

.08 

5.21 

1.12 

4.11 

.90 

250. 

0. 

.3 

.6 

0. 

0. 

.5 

.9 

250. 

.5 

11.6 

20.7 

0. 

1988. 

0. 

299. 

305. 

40. 

40. 

.03 

250. 

3.23 

2.76 

0. 

.8 

0. 

0. 

1.2 

-50. 

11.6 

0. 

6. 

0. 

301. 

304. 

35. 

0. 

2.24 

1.90 

.0001 

1.0 

.0001 

0. 

1.8 

0. 

11.6 

0. 

21. 

304. 

302. 

30. 

.002 

2.18 

1.91 

0. 

1.5 

0. 

6. 

2.5 

.5 

11.6 

95 
P.8 

TABLE 12. EXAMPLE INPUTS FOR USING THE EKMA OPTION 

TITL 

EXAMPLE OF EKMA OPTION 

PUC 

TEST CITY . 

DILO 

TEMP 

305. 

TfATE 

80. 

30. 

THAN 

MASS 

9.42 

1.75 

8.11 

1.60 

BI06 

ISOP 

68.12 

0. 

1.3 

APIN 

136.24 

0. 

0. 

0. 

2.0 

CRED 

CO 

12.9 

12.9 

EKMA 

0. 

.64 

38.629 

250. 

11. 

307. 

11. 

75. 

30. 

0. 

-11. 

7.68 

1.72 

6.18 

1.42 

-11. 

0. 

0. 

1.0 

1. 

.5 

0. 

1.8 

0. 

1.2 

19.4 

14:2 

.15 

.04 

.08 

90.206 

1700. 

294. 

308. 

29.95 

50. 

30. 

.04 

.64 

7.54 

- 2.10 

5.65 

1.78 

2. 

.0001 

.1 

.8 

.0001 

1.5 

.2 

1.2 

-11. 

0. 

14.2 

15.5 

8." 

0. 

0. 

6. 

0. 

296. 

306. 

45. 

35. 

0. 

.08 

5.21 

1.12 

4.11 

.90 

250. 

0. 

.3 

.6 

0. 

0. 

.5 

.9 

250. 

.5 

11.6 

20.7 

-10. 

.024 

0. 

1968. 

0. 

299. 

305. 

40. 

40. 

.03 

250. 

3.23 

2.76 

0. 

.8 

0. 

0. 

1.2 

-50. 

11.6 

1. 

0. 

0. 

6. 

0. 

301. 

304. 

35. 

0. 

2.24 

1.90 

.0001 

1.0 

.0001 

0. 

1.8 

0. 

11.6 

0. 

.002 

. 21.-

304. 

302. 

30. 

.002 

2.18 

! 

1.91 

0. 

1.5 

0. 

6. 

2.5 

.5 

11.6 

0. 

96 
P.9 

existing, or base case, conditions. This can be accomplished by using the 

same input stream that was used in the previous example, but simply replacing 

the EKMA option with the ISOP option (see Table 13). Since no other 

information is included on the ISOP input record, default values are used to 

determine the NMOC and N0X scales on the resultant diagram. Appendix F 

contains the OZIPM-4 generated output. 

6.5 GENERATION OF FUTURE CASE DIAGRAM WITH THE ISOP OPTION 

The final OZIPM-4 application example is another follow-on to the 

preceding two examples. The isopleth diagram described in the preceding 

section represented base case conditions. Assume now that a future case 

diagram is desired in order to reflect projected changes in manmade transport 

and future CO emissions. In this example, manmade transport of organic 

compounds from 0.030 ppmC to 0.024 ppmC. CO emissions and the initial CO 

concentration have been reduced by 50 percent. This is done by revising the 

individual values in the CREDIT option. The future change field within the 

CREDITIT option is used only with the EKMA option. As shown in Table 14, 

these are the only inputs that are changed from those needed to generate the 

base case diagrams. Appendix G contains the output, which differs only 

slightly from that in Appendix F. The base and future case diagrams shown in 

these appendices could then be used to compute the VOC emission reduction that 

is needed to lower the ozone peak observed on this day to a level of 0.12 ppm. 

"Such an estimate is arrived at by using Figure 3 of this document. 

97 
TABLE 13 . EXAMPLE INPUT S FOR GENERATING A BAS E CASE 

IITLISOPLETH DIAGRAM 

EXAMPLE OF BASE CASE ISOPLETH 

PLAC • 

TEST CITY 

DILO 

-. TEMP 

305. 

HATE 

80. 

30. 

TRAN 

MASS 

9.42 

1.75 

8.11 

1.60 

BIOG 

ISOP 

68.12 

0. 

1.3 

APIN 

136.24 

0. 

0. 

0. 

2.0 

CRED 

CO 

12.9 ' 

12.9 

PLOT 

ISOP 

.15 

38.629 

250. 

11. 

307. 

11. 

75. 

30. 

0. 

-11 . 

7.68 

1.72 

6.18 

1.42 

-11. 

0. 

0. 

1.0 

1. 

.5 

0. 

1.8 

0. 

1.2 

19.4 

14.2 

0. 

2.0 

90.206 

1700. 

294. 

308. 

29.95 

50. 

30. 

.04 

.64 

7.54 

2.10 

5.65 

1.78 

— 2. 

.0001 

.1 

.8 

.0001 

1.5 

.2 

1.2 

-11. 

0. 

14.2 

15.5 

0. 

.28 

98 

6. 

0. 

296. 

306. 

45. 

35. 

0. 

.08 

5.21 

1.12 

4.11 

.90 

250. 

0. 

.3 

.6 

0. 

0. 

.5 

.9 

250. 

.5 

11.6 

20.7 

0. 

1. 

1988. 

0. 

299. 

305. 

40. 

40. 

.03 

250. 

3.23 

2.76 

0. 

.8 

0. 

0. 

1.2 

-50. 

11.6 

0. 

0. 

6. 

0. 

301. 

304. 

35. 

0. 

2.24 

1.90 

.0001 

1.0 

.0001 

0. 

1.8 

0. 

11.6 

0. 

1. 

i 

21. 

304. 

302. 

30. 

.002 

2.18 

1.91 

0. 

1.5 

0. 

6. 

2.5 

.5 

11.6 

0. 

P.10 

• . . _ 
P.11 

TABLE 14. EXAMPLE INPUTS FOR GENERATING A FUTURE CASE 

ISOPLETH DIAGRAM 

TITL 

EXAMPLE OF FOTORE CASE ISOPLETH 

PUC 

TEST CITY 

DILO 

TEMP 

305. 

HATE 

80. 

30.' 

TEAN 

MASS 

9.42 

1.75 

8.11 

1.60 

BI06 

ISOP 

68.12 

0. 

1.3 

APIN 

136.24 

0. 

0. 

0. 

2.0 

CBED 

CO 

6.45 

6.45 

PLOT 

ISOP 

.12 

38.629 

250. 

11. 

307. 

11. 

75. 

30. 

0. 

-11. -

7.68 

1.72 

6.18 

1.42 

— -11. 

0. 

0. 

1.0 

1. 

.5 

0. 

1.8 

0. 

-1.2 

9.7 

7.12 

0. 

2.0 

90.206 

1700. 

294. 

308. 

29.95 

50. 

30. 

.04 

.64 

7.54 

2.10 

5.65 

1.78 

2. 

.0001 

.1 

.8 

.0001 

1.5 

.2 

1.2 

-11. 

0. 

7.1 

7.75 

0. 

.28 

6. 

0. 

296. 

306. 

45. 

35. 

0. 

.08 

5.21 

1.12 

4.11 

.90 

250. 

0. 

.3 

.6 

0. 

0. 

.5 

.9 

250. 

.5 

5.8 

10.35 

0. 

1. 

1988. 

0. 

299. 

305. 

40. 

40. 

.024 

250. 

3.23 

2.76 

0. 

.8 

0. 

0. 

1.2 

-50. 

5.8 

0. 

0. 

6. 

0. 

301. 

304. 

35. 

0. 

2.24 

1.90 

.0001 

1.0 

.0001 

0. 

1.8 

0. 

5.8 

0. 

1. 

21. 

304.

 ! 

302. 

30. 

.002 

2.18 

1.91 

: 

0. 

1.5 

0. 

6. 

2.5 

.5 

5.8 

0. 

99 
P.12 

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101 
P.14 

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Grids - An Introduction," Proceedings Mathematical Methods in Computer 

Graphics and Design. University of Leicester, September 28, 1978. 

Whitten, G. Z. and H. Hogo (1978a), "User's Manual for Kinetics Model and 

Ozone Iospleth Plotting Package," EPA-600-8-78-014a, Systems 

Applications, Inc., San Rafael, California. 

Whitten, G. Z. and G. Hogo (1978b), "User's Manual for Ozone Isopleth 

Plotting With Optional Mechanism (OZIPM)," SAI No. EF78-30, Systems 

Applications, Inc., San Rafael, California. 

Whitten, G. Z., J. P. Killus, and H. Hogo (1980), "Modeling of Simulated 

Photochemical Smog With Kinetic Mechanisms: Volume I: Final Report," 

EPA-600/3-80-028a, Systems Applications, Inc., San Rafael, California. 

Whitten, G. Z., J. P. Killus, and R. G. Johnson (1985), "Modeling of Auto 

Exhaust Smog Chamber Data for EKMA Development," EPA-600/3-85-025, 

Systems Applications, Inc., San Rafael, California. 

Whitten, G. Z. and M. W. Gery (1986), "Development of CBM-X Mechanisms 

for Urban and Regional AQSM's," EPA-600/3-86-012, U.S. Environmental 

Protection Agency, Research Triangle Park, North Carolina. 

102 
P.15 

APPENDIX A 

CARBON BOND 4 MECHANISM 

A-1 
P.16 

THE REACTIONS 

1 

2 

3 

4 

5 

i 

7 

8 

9 

10 

11 

12 

13 

14 

15 

U 

17 

18 

19 

20 

21 

22 

23 

21 

25 

N02 

0 

03 + 

0 • 

0 • 

0 + 

M02 + 

03 

03 

010 

Oil + 

03 • 

03 + 

N03 

N03 + 

N03 * 

NQ3 + 

N205 • 

N205 

NO • 

NO * 

NO + 

HN02 

OH • 

KN02 • 

NO 

N02 

N02 

NO 

03 

H20 

OH 

H02 

NO 

N02 

N02 

H20 

NO 

N02 • 

OH 

HN02 

HN02 

-

-. 

= 

: 

• 

-

• 

z 

-

-

•• 

• 

• 

z 

-. 

• 

z 

-

z 

z 

H20 "-

= 

-

: 

z 

NO • 0 

03 

N02 

NO 

N03 

N02 

N03 

0 

• 010 

0 

2 OH 

H02 

OH 

0.89 N02 • 0.89 0 + 0.11 

2N0 2 

NO * N02 

N205 

2HN03 

N03 * N02 

2N0 2 

2HN02 

HN02 

NO * OH 

N02 

NO + N02 

RATE CONSTANT 

i.OOOE+00 

4.323E+06 

2.664E+01 

1.375E+04 

2.309E+03 

2.438E+03 

4.731E-02 

5.300E-02 

l.OOOE+00 

4.246E+05 

3.2iOE+00 

1.000E+02 

3.000E+00 

3.390E+01 

4.4UE+G4 

5.901E-01 

1.353E+03 

1.900E-06 

2.776E+00 

1.539E-04 

1.600E-11 

9.799E+03 

1.975E-01 

9.770E+03 

1.500E-05 

ACT. EHERGY(ft) 

O.OOOE+OO 

-1.175E+03 

1.370E+03 

O.OOOE+OO 

-6.870E+02 

-6.020E+02 

2.450E+03 

O.OOOE+OO 

O.OOOE+OO 

-3.900E+02 

O.OOOE+OO 

9.400E+02 

5.800E+02 

O.OOOE+OO 

-2.500E+02 

1.230E+03 

-2.560E+02 

O.OOOE+OO 

1.090E+04 

-5.300E+02 

O.OOOE+OO 

-8.060E+02 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

A - 2 
P.17 

HE REACTIONS 

U 

27 

28 

29 

30 

31 

32 

33 

34 

35 

36 

37 

38 

39 

40 

41 

42 

43 

44 

45 

44 

47 

48 

49 

50 

N02 + 

OH + 

H02 + 

H02 • 

PNA 

OH + 

H02 + 

H02 + 

H202 

OH + 

OH + 

FORH + 

FORM 

FORH 

FORH • 

FORH • 

A I M + 

ALI2 + 

ALD2 + 

AL02 

C203 • 

C203 • 

PAN 

C203 • 

C203 • 

OH 

HN03 

NO 

N02 

PNA 

H02 

H02 + 

H202 

CO 

OH 

0 

N03 

0 

OH 

N03 

NO 

N02 

C203 

H02 

5 

: 

: 

: 

• 

z 

• 

H20 i 

-

-. 

• 

: 

s 

s 

• 

• 

z 

z 

z 

-. 

z 

z 

z 

-

z 

HN03 

N03 

OH • 

PNA 

H02 • 

N02 

H202 

H202 

2 OH 

H02 

H02 

H02 + 

2H02 + 

CO 

OH + 

HN03 + 

C203 + 

C203 

C203 + 

FORH + 

FORH • 

PAN 

C203 + 

2 FORH • 

0.79 FORH • 

N02 

N02 

CO 

CO 

H02 

H02 

OH 

HN03 

2H02 

N02 

N02 

2 X02 

0.79 X02 

+ CO 

+ CO 

+ CO 

• H02 

• 2 H02 

+ 0.79 H02 

+ K02 

+ K02 

+ 0.79 OH 

RATE CONSTANT 

U32E+04 

2.179E+02 

1.227E+04 

2.025E+03 

5.115E*0O 

M33E+0 3 

4.144E+03 

2.181E-01 

1.390E-01 

2.520E+03 

3.220E+02 

1.500E+04 

l.OOOE+00 

l.OOOE+00 

2.370E+02 

9.300E-01 

4.360E+02 

2.400E+04 

3.70OE+0O 

l.OOOE+00 

1.332E+04 

1.223E+04 

2.220E-02 

3.700E+03 

5.600E+03 

ACl. ENERGUI) 

-7.130E+02 

-1.000E+03 

-2.40CE+02 

-7.490E+02 

1.012E+04 

-3.300E+02 

-1.150E+03 

-5.800E+03 

O.OOOE+OO 

1.870E+02 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

1.550E+O3 

O.OOOE+OO 

9.840E+02 

-2.500E+02 

O.OOOE+OO 

O.OOOE+OO 

-2.500E+O2 

-5.500E+03 

1.400E+04 

O.OOOE+OO 

O.OOOE+OO 

A-3 
P.18 

THE REACTIONS 

51 OH 

52 PAR • 

53 ROR 

54 ROR 

53 ROR + 

56 0 + 

OH 

• 

N02 

OLE 

OH 

58 03 

59 

60 

N03 

61 

62 

63 

64 

65 

66 

67 

68 

69 

70 

OH + 

03 + 

TOL + 

T02 + 

T02 

OH • 

CRES • 

CRO + 

OPEN 

OPEN t 

ETH 

ETH 

OH 

NO 

CRES 

N03 

K02 

OH 

OLE 

OLE 

OLE 

ETH 

FORH + X02 + H02 

0.87 X02 + 0.13 X02N + 0.11 H02 + 0.11 AL02 

0.11 PAR + 0.76 ROR 

0.96 X02 • 1.1 ALJ2 • 0.94 

+ 0.04 X02H + 0.02 ROR 

- 2.1 PAR 

0.63 ALD2 + 0.38 H02 + 0.28 X02 + 0.3 CO 

+ 0.2 FORH + 0.02 X02N + 0.22 PAR + 0.2 OH 

FORH • ALJ2 - PAR » 1(02 

• - H02 

0.5 ALS2 + 0.74 FORH + 0.22 X02 + 0.1 OH 

* 0.33 CO + 0.44 H02 • PAR 

0.91 X02 • FORH • 0.09 X02N •— ALJ2 

+ K02 - PAR 

RATE CONSTANT ACT. ENER6T(K) 

2.100E+01 1.710E+03 

1.203E+03 O.OOOE+OO 

1.371E+05 3.000E+03 

9.545E+04 O.OOOE+OO 

2.200E+04 O.OOOE+OO 

5.920E+03 3.240E+02 

4.200E+04 -5.O40E+O2 

1.800E-02 2.105E+03 

1.135E+01 O.OOOE+OO 

FORH • 1.7 H02 • CO + 0.7 X02 1.080E+03 7.920E+02 

+ 0.3 OH 

X02 +1.56 FORH +0.22 AL82 + H02 

FORH + 0.42 CO + 0.12 H02 

0.44 H02 + 0.08 X02 + 0.36 CRES + 0.56 102 

0.9 N02 + 0.9 H02 + 0.9 OPEN 

CRES + H02 . 

0.4 CRO + 0.6 X02 + 0.6 H02 + 0.3 OPEN 

CRO + HN03 

C203 + H02 • CO 

X02 • 2 CO + 2 H02 + C203 

FORH 

1.192E+04 

2.702E-03 

9.150E+03 

1.200E+04 

2.500E+02 

6.100E+04 

3.250E+04 

2.000E+04 

8.400E+00 

4.400E+04 

-4.110E+02 

2.633E+03 

-3.220E+02 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

A-4 
P.19 

THE REACTIONS 

71 OPEN + 03 

72 OH • XYL 

HGLT 

ISOP 

73 

74 

75 

OH + 

HGLT 

0 + 

76 OH + ISOP 

77 

78 

79 

30 

81 

82 

03 + 

N03 + 

X02 + 

X02N + 

X02 • 

NR 

ISOP 

ISOP 

NO 

NO 

X02 

0.03 ALD2 

+ 0.69 CO 

0.7 H02 

+ 1.1 PAR 

X02 

C203 

0.6 H02 

• 0.5 CO 

X02 

• ETH 

• FORH 

• 0.1 PAR 

X02N 

N02 

0.62 C203 • 0.7 FORH + 0.03 X02 

0.08 OH + 0.76 H02 + 0.2 HGLY 

0.5 X02 • 0.2 CRES + 0.8 HGLY 

0.3 T02 

C203 

H02 CO 

0.8 ALD2 + 0.55 OLE + 0.5 X02 

0.45 ETH • 0.9 PAR 

FORH + 0.67 H02 + 0.13 X02N 

0.4 HGLY + 0.2 C203 + 0.2 ALB2 

0.4 ALJ2 + 0.55 ETH + 0.2 HGLY 

0.06 CO + 0.44 H02 • 0.1 OH 

RATE CONSTANT ACT. ENER6Y(K) 

1.500E-02 5.000E+02 

3.620E+04 -1.160E+02 

2.600E+04 

8.960E+00 

2.700E+04 

1.420E+05 

1.800E-02 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

NR 

4.700E+02 

1.200E+04 

1.000E+03 

2.000E+03 

l.OOOE+00 

O.OOOE+OO 

O.OOOE+OO 

O.OOOE+OO 

-1.300E+03 

O.OOOE+OO 

A-5 
THE F0LL0HN6 PHOTOLYSIS RATE CONSTANTS ARE USED 

P.20 

REACTION SPECIES 

NO. 10 20 30 

ZENITH ANGLE (DEG) 

40 50 60 70 78 

1 

8 

9 

14 

23. 

34 

38 

39 

45 

69 

74 

m 

03 

03 

N03 

HN02 

H202 

FORH 

FORH 

ALD2 

OPEN 

HGLT 

5.89E-01 

3.12E:02 

2.72E-03 

2.00E+01 

1.16E-01 

6.40E-04 

2.18E-03 

3.39E-03 

3.47E-04 

1.83E-02 

1.95E-02 

5.85E-01 

3.10E-02 

2.62E-03 

1.98E+01 

1.16E-01 

6.34E-04 

2.14E-03 

3.35E-03 

3.38E-04 , 

1.80E-02 

1.92E-02 

S.71E-01 

J.03E-02 

!.36E-03 

.94E+01 

.13E-01 

1.12E-04 

!.03E-03 

i.24E-03 

S.14E-04 

.71E-02 

.82E-02 

5.47E-01 

2.90E-02 

1.96E-03 

1.85E+01 

1.08E-01 

5.73E-04 

1.86E-03 

3.03E-03 

2.75E-04 

1.56E-02 

1.67E-02 

5.09E-01 

2.70E-02 

1.46E-03 

1.73E+01 

1.01E-01 

5.15E-04 

1.60E-03 

2.72E-03 

2.22E-04 

1.34E-02 

1.43E-02 

4.54E-01 

2.40E-02 

9.44E-04 

1.54E+01 

8.96E-02 

4.36E-04 

1.27E-03 

2.30E-03 

1.61E-04 

1.07E-02 

1.14E-02 

3.74E-01 

1.98E-02 

4.62E-04 

1.27E+01 

7.39E-02 

3.27E-04 

8.73E-04 

1.73E-03 

9.61E-05 

7.33E-03 

7.82E-03 

2.58E-01 

1.37E-02 

1.39E-04 

8.74E+00 

3.09E-02 

1.95E-04 

4.48E-04 

1.03E-03 

4.07E-05 

3.76E-03 

4.01E-03 

1.34E-01 

U1E-0 3 

1.95E-05 

I.55E+00 

!.65E-02 

1.79E-05 

.72E-04 

I.65E-04 

.22E-05 

.44E-03 

.54E-03 

2.42E-02 

1.28E-03 

3.15E-06 

8.20E-01 

4.78E-03 

2.40E-05 

4.28E-05 

1.27E-04 

2.27E-06 

3.60E-04 

3.34E-04 

A-6 
P.21 

APPENDIX B 

CBM-4 CARBON BOND GROUPS FOR ORGANIC SPECIES 

B-1 
P.22 

P-age No. 1 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS & CARBON NUMBERS OF HOLECULES 

( IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

CARBON 

MW NO 

1. 

1. 

1 

1. 

1. 

1 

1 

1. 

1. 

1 

1 

1. 

1 

1 

1 

1,1-TRICHL0R0ETHANE 

1,2-TRICHLOROETHANE 

2,3,4-TETRAMETHYLBENZENE 

2,3,5-TETRAMETHYLBENZENE 

2,3-TRIMETHYLBENZENE 

2,4,5-TETRAMETHYLBENZENE 

2.,4-TRIMETHYLBENZENE 

2-DIETHYLBENZENE 

2-DIMETHYL-3-ETHYLBENZENE 

2-DIMETHYL-4-ETHYLBENZENE 

3,5-TRIMETHYLBENZENE 

3-BUTADIENE 

3-DIETHYLBENZENE 

,4-BUTANEDIOL 

4-DIETHYLBENZENE 

1-BUTEN E 

1-BUTYN E 

1-CHLOROBUTAN E 

1-DECEN E 

1-ETH0XY-2-PR0PAN0L 

1-HEPTENE 

1-HEXENE 

1-METHYLCYCLOHEXENE 

l-METHYL-2-ETHYLBENZENE 

l-METHYL-3-ETHYLBENZENE 

1-METHYL-3-IS0PR0PYLBENZENE 

1-METHYL-3-N-PROPYLBENZENE 

1-METHYL-4-ISOPR0PYLBENZENE 

1-NONENE 

1-OCTENE 

1-PENTENE 

1-UNDECENE 

2,2,3-TRIMETHYLBUTANE 

* • > 

C 

im 

r> 

2 

<-

iL 

2 

im 

,2,4-TRIMETHYLPENTANE 

,2,5-TRIMETHYLHEXANE 

,2-DICHL0R0NITR0ANILINE 

,2-DIMETHYLBUTANE 

,2-DIMETHYLHEXANE 

,2-DIMETHYLPROPANE 

,3,3-TRIMETHYLPENTANE 

,3,3-TRIMETHYL-l-BUTENE 

,3,4-TRIMETHYLPENTANE 

,3,5-TRIMETHYLHEXANE 

,3-DIMETHYLBUTANE 

B-2 

133.40 

133.40 

134.22 

134.22 

120.19 

134.22 

120.19 

134.22 

134.22 

134.22 

120.19 

54.09 

134.22 

90.12 

134.22 

56.11 

54.09 

92.57 

140.27 

104.15 

98.19 

84.16 

96.17 

120.19 

120.19 

134.22 

134.22 

134.22 

126.24 

112.21 

70.13 

154.29 

100.20 

114.23 

114.23 

128.26 

207.02 

86.18 

114.23 

72.15 

114.23 

98.19 

114.23 

128.26 

86.18 

2.0 

2.0 

10.0 

10.0 

9.0 

10.0 

9.0 

10.0 

10.0 

10.0 

9.0 

4.0 

10.0 

4.0 

10.0 

4.0 

4.0 

4.0 

10.0 

5.0 

7.0 

6.0 

7.0 

9.0 

9.0 

10.0 

10.0 

10.0 

9.0 

8.0 

5.0 

11.0 

7.0 

8.0 

8.0 

9.0 

6.0 

6.0 

8.0 

5.0 

8.0 

7.0 

8.0 

9.0 

6.0 
P.23 

Page No. 2 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

,3-DIMETHYLHEPTANE 

,3-DIMETHYLHEXANE 

,3-DIMETHYLOCTANE 

,3-DIMETHYLPENTANE 

,3-DIMETHYL-l-BUTENE 

, 4,4-TRIMETHYL-l-PENTENE 

,4,5-TRIMETHYLHEPTANE 

,4-DIMETHYLHEPTANE 

,4-DIMETHYLHEXANE 

,4-DIMETHYLOCTANE 

,4-DIMETHYLPENTANE 

,5-DIMETHYLHEPTANE 

5-DIMETHYLHEXANE 

,6-DIMETHYLOCTANE 

,6-DIMETHYLSTYRENE 

2-BUTYLTETRAHYDROFURAN 

2-BUTYNE 

2-ETHYLHEXANOL 

2-ETHYL-l-BUTENE 

2-ETHYL-1-HEXAN0L 

2-FURFURAL 

2-HEXENE 

2-METHYLDECANE 

2-METHYLHEPTANE 

2-METHYLHEXANE 

2-METHYLOCTANE 

2-METHYLPENTANE 

2-METHYLPR0PANE 

2-METHYLPR0PENE 

2-METHYLPROPENE 

2-METHYL-l,3-BUTADIENE 

2-METHYL-l-BUTENE 

2-METHYL-l-PENTENE 

2-METHYL-2-BUTENE 

2-METHYL-2-PENTENE 

2-METHYL-3-HEXAN0NE 

2-(2-BUT0XYETH0XY)-ETHANOL 

3,3-DIMETHYLPENTANE 

3,4-DIMETHYLOCTANE 

3,5,5-TRIMETHYLHEXANE 

3,5-DIMETHYLHEPTANE 

3-HEPTENE 

3-METHYLHEPTANE 

3-METHYLHEXANE 

3-METHYLOCTANE 

3-METHYLPENTANE 

B-3 

MW 

It. 8 • i.6 

114.23 

142.28 

100.20 

84.16 

112.21 

142.29 

128.26 

114.23 

142.28 

100.20 

128.26 

114.23 

142.28 

132.20 

128.21 

54.09 

130.23 

84.16 

130.23 

96.08 

84.16 

156.31 

114.23 

100.20 

128.26 

86.18 

58.12 

56.11 

56.11 

68.12 

70.13 

84.16 

70.13 

84.16 

114.19 

162.26 

100.20 

142.28 

128.26 

1 CO m JLO 

98.19 

114.23 

100.20 

128.26 

86.18 

CARBON 

NO 

9.0 

8.0 

10.0 

7.0 

6.0 

8.0 

10.0 

9.0 

8.0 

10.0 

7.0 

9.0 

8.0 

10.0 

10.0 

8.0 

4.0 

8.0 

6.0 

8.0 

5.0 

6.0 

11.0 

8.0 

7.0 

9.0 

6.0 

4.0 

4.0 

4.0 

5.0 

5.0 

6.0 

5.0 

6.0 

7.0 

8.0 

7.0 

10.0 

9.0 

9.0 

7.0 

8.0 

7.0 

9.0 

6.0 
P.24 

Page No. 3 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

3-METHYL-l-BUTENE 

3-METHYLrl-PENTENE 

3-METHYL-CIS-2-PENTENE 

3-METHYL-TRANS-2-PENTENE 

3-(CHLOROMETHYL)-HEPTANE 

4,4-METHYLENE DIAN1LINE 

4-METHYLANILINE 

4-METHYLHEPTANE 

4-METHYLNONANE 

4-METHYLOCTANE 

4-METHYL-l-PENTENE 

4-METHYL-CIS-2-PENTENE 

4-METHYL-TRANS-2-PENTENE 

4-PHENYL-l-BUTENE 

ACENAPHTHENE 

ACENAPHTHYLENE 

ACETALDEHYDE 

ACETIC ACID 

ACETIC ANHYDRIDE 

ACETONE 

ACETYLENE 

ACROLEIN (PROPENAL) 

ACRYLIC ACID 

ACRYLONITRILE 

ADIPIC ACID 

ALIPHATICS (per carbon) 

ALKENE KETONE 

AMINOANTHRAQUINONE 

ANILINE 

ANTHANTHRENE 

ANTHRACENE 

ANTHRAQUINONE 

A-PINENE 

BENZALDEHYDE 

BENZENE 

BENZOIC ACID 

BENZOPYRENES 

BENZOTHIAZOLE 

BENZO(a)ANTHRACENE 

BENZO U)PYRENE 

BENZO(b)FLUORANTHENE 

BENZO(c)PHENANTHRENE 

BENZO(e)PYRENE 

BENZO(g,h,i)FLUORANTHENE 

BENZO(g,h,i)PERYLENE 

BENZO (k') FLUORANTHENE 

MW 

70.13 

84.16 

84.16 

84.16 

148.68 

198.27 

107.15 

114.23 

142.28 

128.26 

84.16 

84.16 

84.16 

132.20 

154.21 

152.20 

44.05 

60.05 

102.09 

58.08 

26.04 

56.06 

72.06 

53.06 

146.14 

14.03 

72.11 

£.4. J . 4.0 

93.13 

302.37 

178.23 

208.22 

136.24 

106.12 

78.11 

1 *>o 1 o 

252.31 

135.18 

i.i.0 • i.7 

252.31 

228.29 

276.34 

252.31 

CARBON 

NO 

5.0 

6.0 

6.0 

6.0 

8.0 

13.0 

7.0 

8.0 

10.0 

9.0 

6.0 

6.0 

6.0 

10.0 

12.0 

12.0 

2.0 

2.0 

4.0 

3.0 

2.0 

3.0 

3.0 

3.0 

6.0 

1.0 

4.0 

14.0 

6.0 

24.0 

14.0 

14.0 

10.0 

7.0 

6.0 

7.0 

20.0 

7.0 

18.0 

20.0 

20.0 

18.0 

20.0 

18.0 

22.0 

20.0 

B-4 
P.25 

Page No. 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME MW 

CARBON 

NO 

BENZYLCHLORIDE 

BIPHENYL . 

BIPHENYLOL 

BROMODINITROANILINE 

BROMODINITROBENZENE 

BUTENE 

BUTOXYBUTENE 

BUTOXYETHOXYETHANOL 

BUTOXYETHOXYETHANOL ACETATE 

BUTYL CARBITOL 

BUTYL CELLOSOLVE 

BUTYLACRYLATE 

BUTYLBENZENE 

BUTYLBENZOATE 

BUTYLBENZYLPHTHALATE 

BUTYLCYCLOHEXANE 

BUTYLISOPROPYLPHTHALATE 

BUTYRALDEHYDE 

B-PHELLANDRENE 

B-PINENE 

CI COMPOUNDS (DIESEL EXHAUST) 

CIO AROMATIC 

CIO COMPOUNDS (DIESEL EXHAUST) 

CIO OLEFINS 

CIO PARAFFINS 

C10H12 

C10H16 

C10H160 

Cll COMPOUNDS" (DIESEL EXHAUST) 

Cll OLEFINS 

Cll PARAFFIN 

C11H10 

C11H140 

C12 COMPOUNDS (DIESEL EXHAUST) 

C12 OLEFINS 

C12 PARAFFIN 

C 1 our>o 

C13 COMPOUNDS (DIESEL EXHAUST) 

C13 PARAFFIN 

C14 COMPOUNDS (DIESEL EXHAUST) 

C15 COMPOUNDS (DIESEL EXHAUST) 

C16 BRANCHED ALKANE 

C16 COMPOUNDS (DIESEL EXHAUST) 

C17 COMPOUNDS (DIESEL EXHAUST) 

C18 COMPOUNDS (DIESEL EXHAUST) 

C19 COMPOUNDS (DIESEL EXHAUST) 

126.59 

154.21 

170.22 

262.02 

247.00 

56.11 

128.21 

162.23 

220.26 

162.23 

118.20 

128.17 

134.22 

178.23 

312.36 

140.27 

264.32 

72.11 

136.24 

136.24 

16.04 

134.22 

140.00 

140.27 

142.28 

132.20 

136.24 

152.24 

154.00 

154.29 

156.31 

142.20 

162.23 

168.00 

168.32 

170.34 

166.31 

182.00 

184.36 

196.00 

210.00 

226.44 

224.00 

238.00 

252.00 

266.00 

7.0 

12.0 

12.0 

6.0 

6.0 

4.0 

8.0 

8.0 

10.0 

8.0 

6.0 

7.0 

10.0 

11.0 

19.0 

10.0 

15.0 

4.0 

10.0 

10.0 

1.0 

10.0 

10.0 

10.0 

10.0 

10.0 

10.0 

10.0 

11.0 

11.0 

11.0 

11.0 

11.0 

12.0 

12.0 

12.0 

12.0 

13.0 

13.0 

14.0 

15.0 

16.0 

16.0 

17.0 

18.0 

19.0 

B-5 
P.26 

Page No. 5 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

CARBON 

MW NO 

C2 

CI 

CI 

CI 

CI 

C21 

C23 

C24 

C25 

COMPOUNDS 

COMPOUNDS 

COMPOUNDS 

COMPOUNDS 

COMPOUNDS 

C26 COMPOUNDS 

C27 COMPOUNDS 

C28 COMPOUNDS 

ALKYLANTHRACENES 206.29 16.0 

ALKYLBENZANTHRACENE 256.35 20.0 

C2 ALKYLBENZOPHENANTHRENE 256.35 20.0 

C2 ALKYLCHRYSENES 256.35 20.0 

ALKYLCYCLOHEXANE 112.21 8.0 

ALKYLINDAN 146.23 11.0 

ALKYLNAPTHALENE 156.23 12.0 

C2 ALKYLPHENANTHRENES 206.29 16.0 

C2 COMPOUNDS (DIESEL EXHAUST) 28.55 2.0 

C20 COMPOUNDS (DIESEL EXHAUST) 280.00 20.0 

(DIESEL EXHAUST) 294.00 21.0 

(DIESEL EXHAUST) 308.00 22.0 

(DIESEL EXHAUST) 322.00 23.0 

(DIESEL EXHAUST) 336.00 24.0 

(DIESEL EXHAUST) 350.00 25.0 

(DIESEL EXHAUST) 364.00 26.0 

(DIESEL EXHAUST) 378.00 27.0 

(DIESEL EXHAUST) 392.00 28.0 

C29 COMPOUNDS (DIESEL EXHAUST) 406.00 29.0 

C3 ALKYLCYCLOHEXANE 126.24 9.0 

C3 ALKYLSTYRENE 146.23 11.0 

C3 COMPOUNDS (DIESEL EXHAUST) 42.08 3.0 

C3 PARAFFIN 44.10 3.0 

(DIESEL EXHAUST) 420.00 30.0 

(DIESEL EXHAUST) 434.00 31.0 

(DIESEL EXHAUST) 448.00 32.0 

(DIESEL EXHAUST) 462.00 33.0 

C34 COMPOUNDS (DIESEL EXHAUST) 476.00 34.0 

C35 COMPOUNDS (DIESEL EXHAUST) 490.00 35.0 

(DIESEL EXHAUST) 504.00 36.0 

(DIESEL EXHAUST) 518.00 37.0 

(DIESEL EXHAUST) 532.00 38.0 

C39 COMPOUNDS (DIESEL EXHAUST) 546.00 39.0 

C3/C4/C5 ALKYLBENZENES 134.22 10.0 

C4 ALKYLPHENOLS 150.22 10.0 

C4 ALKYLSTYRENES 160.26 12.0 

C4 COMPOUNDS (DIESEL EXHAUST) 57.08 4.0 

C4 OLEFIN 56.11 4.0 

C4 PARAFFIN 58.12 4.0 

C4 SUBSTITUTED CYCLOHEXANE 140.27 10.0 

C4 SUBSTITUTED CYCLOHEXANONE 154.25 10.0 

C40 COMPOUNDS (DIESEL EXHAUST) 560.00 40.0 

C41 COMPOUNDS (DIESEL EXHAUST) 574.00 41.0 

C42 COMPOUNDS (DIESEL EXHAUST) 588.00 42.0 

C43 COMPOUNDS (DIESEL EXHAUST) 602.00 43.0 

C5 ALKYL CYCLOHEXANE B-^-. 154.29 ll.O 

C30 COMPOUNDS 

C31 COMPOUNDS 

C32 COMPOUNDS 

C33 COMPOUNDS 

C36 COMPOUNDS 

C37 COMPOUNDS 

C38 COMPOUNDS 

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P.28 

Page No. 7 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

CHLORODIFLUOROMETHANE 

CHLOROFORM 

CHLOROPENTAFLUOROETHANE 

CHLOROPRENE 

CHLOROTRIFLUOROMETHANE 

CHRYSENE 

CIS-1,4-DIMETHYLCYCLOHEXANE 

CIS-2-BUTENE 

CIS-2-HEPTENE 

CIS-2-HEXENE 

CIS-2-0CTENE 

CIS-2-PENTENE 

CIS-3-HEXENE 

CORONENE 

CREOSOTE 

CRESOL 

CROTONALDEHYDE 

CUMENE (ISOPROPYL BENZENE) 

CYCLOHEPTANE 

CYCLOHEXANE 

CYCLOHEXANOL 

CYCLOHEXANONE 

CYCLOHEXENE 

CYCLOPENTAANTHRACENES 

CYCLOPENTANE 

CYCLOPENTAPHENANTJHRENES 

CYCLOPENTA(c,d)PYRENE 

CYCLOPENTENE 

CYCLOPENTYLCYCLOPENTANE 

DECALINS 

DENATURANT 

DIACETONE ALCOHOL 

DIBENZANTHRACENES 

DIBENZOPYRENES 

DIBENZO(a,h)ANTHRACENE 

DIBENZPHENANTHRENES 

DIBUTYL ETHER 

DIBUTYLPHTHALATE 

DICHLOROBENZENES 

DICHLORODIFLUOROMETHANE 

DICHLOROMETHANE 

DICHOLROTETRAFLUOROETHANE 

DIETHYLCYCLOHEXANE 

DIETHYLENE GLYCOL 

DIETHYLMETHYLCYCLOHEXANE 

DIHYDRONAPTHALENE 

MW 

36.47 

119.38 

154.47 

88.54 

104.46 

228.29 

112.21 

56.11 

98.19 

84.16 

112.21 

70.13 

84.16 

300.36 

130.19 

108.14 

70.09 

120.19 

98.19 

84.16 

100.16 

98.14 

82.14 

204.27 

70.13 

204.27 

228.29 

68.12 

138.25 

138.25 

32.04 

116.18 

278.35 

302.37 

278.35 

278.35 

130.23 

278.35 

147.00 

120.91 

84.93 

170.92 

140.27 

106.12 

154.29 

130.19 

CARBON 

NO 

1.0 

1.0 

2.0 

4.0 

1.0 

18.0 

8.0 

4.0 

7.0 

6.0 

8.0 

5.0 

6.0 

24.0 

11.0 

7.0 

4.0 

9.0 

7.0 

6.0 

6.0 

6.0 

6.0 

16.0 

5.0 

16.0 

18.0 

5.0 

10.0 

10.0 

1.0 

6.0 

22.0 

24.0 

22.0 

22.0 

8.0 

16.0 

6.0 

1.0 

1.0 

2.0 

10.0 

4.0 

11.0 

10.0 

B-8 
P.29 

Page No. 8 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

DIHYDROXYNAPTHALENEDIONE 

DIISOPROPYLBENZENE 

DIMETHYL ALKYL AMINES 

DIMETHYLBENZYLALCOHOL 

DIMETHYLBUTANE 

DIMETHYLBUTANEDIOATE 

DIMETHYLBUTENE 

DIMETHYLBUTYLCYCLOHEXANE 

DIMETHYLCYCLOBUTANONE 

DIMETHYLCYCLOHEXANE 

DIMETHYLCYCLOPENTANE 

DIMETHYLCYCLOPENTENES 

DIMETHYLDECANE 

DIMETHYLETHER 

DIMETHYLETHYLBENZOIC ACID 

DIMETHYLETHYLCYCLOHEXANE 

DIMETHYLFORMAMIDE 

DIMETHYLHEPTANES 

DIMETHYLHEPTANOL 

DIMETHYLHEXADIENE 

DIMETHYLHEXANEDIOATE 

DIMETHYLHEXANES 

DIMETHYLHEXENE 

DIMETHYLINDANS 

DIMETHYLINDENE 

DIMETHYLNAPHTHYRIDINE 

DIMETHYLNAPTHALENE 

DIMETHYLNONANES 

DIMETHYLOCTANES 

DIMETHYLOCTANOL 

DIMETHYLOCTENES 

DIMETHYLOCTYNE 

DIMETHYLPENTANE 

DIMETHYLPENTANEDIOATE 

DIMETHYLPENTANOL 

DIMETHYLPENTENE 

DIMETHYLPHTHALATE 

DIMETHYLTEREPHTHALATE 

DIMETHYLUNDECANE 

DIPHENYLETHANE 

DIPROPYLENE GLYCOL 

DIPROPYLPHTHALATE 

DIVINYLBENZENE 

DI(ETHYLPHENYL)ETHANE 

DI-C8 ALKYL PHTHALATE 

DODECENE 

B-9 

MW 

160.17 

162.27 

59.11 

136.19 

86.18 

146.14 

84.16 

168.32 

98.14 

112.21 

98.19 

96.17 

170.34 

46.07 

178.23 

140.27 

73.09 

128.26 

144.26 

110.20 

174.19 

114.23 

112.21 

146.23 

144.22 

158.20 

156.23 

156.31 

142.28 

158.32 

140.27 

138.25 

100.20 

160.17 

116.20 

98.19 

194.19 

194.19 

184.36 

182.26 

134.17 

250.29 

130.19 

i.38.37 

390.56 

168.32 

CARBON 

.NO 

10.0 

12.0 

3.0 

9.0 

6.0 

6.0 

6.0 

12.0 

6.0 

8.0 

7.0 

7.0 

12.0 

2.0 

11.0 

10.0 

3.0 

9.0 

9.0 

8.0 

8.0 

8.0 

8.0 

11.0 

11.0 

10.0 

12.0 

11.0 

10.0 

10.0 

10.0 

10.0 

7.0 

7.0 

7.0 

7.0 

10.0 

10.0 

13.0 

14.0 

6.0 

14.0 

10.0 

18.0 

24.0 

12.0 
P.30 

Page No. 

06/26/89 

TABLE E-l 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

D-LIMONENE 

EICOSANEx 

EPICHLOROHYDRIN 

ETHANE 

ETHANOLAMINE 

ETHYL ACETATE 

ETHYL ACRYLATE 

ETHYL ALCOHOL 

ETHYL CHLORIDE 

ETHYL ETHER 

ETHYLAMINE 

ETHYLBENZENE 

ETHYLBICYCLOHEPTANE 

ETHYLCYCLOHEXANE 

ETHYLCYCLOPENTANE 

ETHYLCYCLOPENTENE 

ETHYLDIMETHYLBENZENE 

ETHYLDIMETHYLCYCLOHEXANE 

ETHYLDIMETHYLOCTANE 

ETHYLDIMETHYLPENTANE 

ETHYLDIMETHYLPHENOL 

ETHYLENE 

ETHYLENE DIBROMIDE 

ETHYLENE DICHLORIDE 

ETHYLENE GLYCOL 

ETHYLENE OXIDE 

ETHYLENEAMINES 

ETHYLFURAN 

ETHYLHEPTANEETHYLHEPTENE 

ETHYLHEXANE 

ETHYLHEXANOATE 

ETHYLINDAN 

ETHYLISOPROPYL ETHER 

ETHYLMERCAPTAN 

ETHYLMETHYLCYCLOHEXANE 

ETHYLMETHYLCYCLOPENTANE 

ETHYLMETHYLHEXANE 

ETHYLMETHYLOCTANE 

ETHYLOCTANE 

ETHYLOCTENE 

ETHYLPENTENE 

ETHYLPHENYLPHENYLETHANE 

ETHYLPROPYLCYCLOHEXANE 

ETHYLSTYRENE 

ETHYLTOLL'ElsE 

MW 

136.24 

282.55 

92.52 

30.07 

61.08 

88.11 

100.12 

46.07 

64.51 

74.12 

45.08 

106.17 

223.42 

112.21 

98.19 

96.17 

134.22 

140.27 

170.34 

128.26 

150.22 

28.05 

187.86 

98.96 

62.07 

44.05 

45.08 

96.13 

128.26 

126.24 

114.23 

144.21 

146.23 

88.15 

62.13 

126.24 

112.21 

128.26 

156.31 

142.28 

140.27 

98.19 

210.32 

154.29 

132.20 

120.19 

CARBON 

NO 

10.0 

20.0 

3.0 

2.0 

2.0 

4.0 

5.0 

2.0 

2.0 

4.0 

2.0 

8.0 

16.0 

8.0 

7.0 

7.0 

10.0 

10.0 

12.0 

9.0 

10.0 

2.0 

2.0 

2.0 

2.0 

2.0 

2.0 

6.0 

9.0 

9.0 

8.0 

8.0 

11.0 

5.0 

2.0 

9.0 

8.0 

9.0 

11.0 

10.0 

10.0 

7.0 

16.0 

11.0 

10.0 

9.0 

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Page No. 

06/26/89 

11 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

ISOMERS OF DODECANE 

ISOMERS OF ETHYLTOLUENE 

ISOMERS OF HEPTADECANE 

ISOMERS OF HEPTANE 

ISOMERS OF HEXANE 

ISOMERS OF NONANE 

ISOMERS OF OCTADECANE 

ISOMERS OF OCTANE 

ISOMERS OF PENTADECANE 

ISOMERS OF PENTANE 

ISOMERS OF PENTENE 

ISOMERS OF PROPYLBENZENE 

ISOMERS OF TETRADECANE 

ISOMERS OF TRIDECANE 

ISOMERS OF UNDECANE 

ISOMERS OF XYLENE 

ISOOCTANE 

ISOPENTANE 

ISOPRENE 

ISOPROPYL ALCOHOL 

ISOPROPYLACETATE 

ISOPROPYLBENZENE 

ISOPROPYLCYCLOHEXANE 

ISOPROPYLCYCLOPENTANE 

ISOPROPYLMETHYLCYCLOHEXANE 

ISOVALERALDEHYDE 

LACTOL SPIRITS 

LIMONENE 

MALEIC ANHYDRIDE 

METHANE 

METHOXYETHOXYBUTANONE 

METHOXYETHOXYETHANOL 

METHOXYNAPHTHALENE 

METHYL ALCOHOL 

METHYL Cll ESTER 

METHYL C12 ESTER 

METHYL C13 ESTER 

METHYL C14 ESTER 

METHYL C15 ESTER 

METHYL C19 ESTER 

METHYL C20 ESTER 

METHYLACETATE 

METHYLACETOPHENONE 

METHYLACETYLENE (PROPYNE) 

METHYLACRYLATE 

METHYLAL 

MW 

170.34 

120.19 

240.47 

100.20 

86.18 

128.26 

254.50 

114.23 

72.15 

70.13 

120.19 

198.39 

184.36 

156.31 

106.17 

114.23 

72.15 

68.12 

60.10 

102.13 

120.19 

126.24 

112.21 

140.27 

86.13 

114.23 

136.24 

98.06 

16.04 

116.16 

120.15 

158.20 

32.04 

214.35 

228.37 

242.40 

256.43 

270.45 

326.56 

340.59 

74.08 

134.18 

40.06 

86.09 

76.11 

CARBON 

NO 

12.0 

9.0 

17.0 

7.0 

6.0 

9.0 

18.0 

8.0 

15.0 

5.0 

5.0 

9.0 

14.0 

13.0 

11.0 

8.0 

8.0 

5.0 

5.0 

3.0 

5.0 

9.0 

9.0 

8.0 

10.0 

5.0 

8.0 

10.0 

4.0 

1.0 

6.0 

5.0 

11.0 

1.0 

13.0 

14.0 

15.0 

16.0 

17.0 

21.0 

22.0 

3.0 

9.0 

3.0 

4.0 

3.0 

B-12 
P.33 

Page No. 12 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

METHYLALLENE 

METHYLAMYL KETONE 

METHYLANTHRACENES 

METHYLBENZANTHRACENES 

METHYLBENZPHENANTHRENE 

METHYLBIPHENYL 

METHYLBUTADIENE 

METHYLBUTENE 

METHYLBUTYL KETONE 

METHYLCARBITOL 

METHYLCELLOSOLVE. 

METHYLCHLORIDE 

METHYLCHRYSENES 

METHYLCYCLOHEXADIENE 

METHYLCYCLOHEXANE 

METHYLCYCLOHEXENE 

METHYLCYCLOOCTANE 

METHYLCYCLOPENTADIENE 

METHYLCYCLOPENTANE 

METHYLCYCLOPENTENE 

METHYLDECALINS 

METHYLDECANES 

METHYLDECENE 

METHYLDIHYDRONAPHTHALE 

METHYLDODECANE 

METHYLDODECANOATE 

METHYLENE BROMIDE 

METHYLENE CHLORIDE 

METHYLENEBIS(C6H4NC0) 

METHYLENE(b)4-PHENYLISOCYANATE 

METHYLETHYL KETONE 

METHYLETHYLHEPTANE 

METHYLETHYLPENTANOATE 

METHYLFLUORANTHENES 

METHYLFORMATE 

METHYLGLYOXAL 

METHYLHEPTANE 

METHYLHEPTANOL 

METHYLHEPTENE 

METHYLHEPTYNE 

METHYLHEXADIENE 

METHYLHEXANAL 

METHYLHEXANE 

flETHYLHEXENES 

METHYLINDANS 

METHYLINDENE 

B-n 

MW 

54.09 

114.19 

192.26 

242.32 

242.32 

168.24 

68.12 

70.13 

100.16 

120.15 

76.11 

50.49 

242.32 

94.16 

98.19 

96.17 

126.24 

80.13 

84.16 

82.14 

152.28 

156.31 

154.29 

144.22 

184.36 

214.35 

173.83 

84.93 

250.26 

250.27 

72.11 

142.28 

144.21 

216.28 

60.05 

72.06 

114.23 

130.26 

112.21 

110.20 

96.17 

114.19 

100.20 

98.19 

132.20 

130.19 

CARBON 

NO 

4.0 

7.0 

15.0 

19.0 

19.0 

13.0 

5.0 

5.0 

6.0 

5.0 

3.0 

1.0 

19.0 

7.0 

7.0 

7.0 

9.0 

6.0 

6.0 

6.0 

11.0 

11.0 

11.0 

11.0 

13.0 

13.0 

1.0 

1.0 

15.0 

15.0 

4.0 

10.0 

8.0 

17.0 

2.0 

3.0 

8.0 

8.0 

8.0 

8.0 

7.0 

7.0 

7.0 

7.0 

10.0 

10.0 
P.34 

Page No. 

06/26/89 

13 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

METHYLISOBUTYL KETONE 

METHYLISOPROPYLCYCLOHEXANE 

METHYLMETHACRYLATE 

METHYLMETHYLPROPENOATE 

METHYLMYRISTATE 

METHYLNAPHTHALENES 

METHYLNONANE 

METHYLNONENE 

METHYLOCTANES 

METHYLPALMITATE 

METHYLPENTANE 

METHYLPENTENES 

METHYLPHENANTHRENES 

METHYLPROPYLCYCLOHEXANE 

METHYLPROPYLNONANE 

METHYLSTEARATE 

METHYLSTYRENE 

METHYLUNDECANE 

METHYL-T-BUTYL ETHER 

MINERAL SPIRITS 

MYRCENE 

M-DICHLOROBENZENE 

M-DIETHYLBENZENE 

M-ETHYLTOLUENE 

M-XYLENE 

M-XYLENE AND P-XYLENE 

NAPHTHA 

NAPTHALENE 

NITROBENZENE * 

NONADECANE 

NONADIENE 

NONANE 

NONENE 

NONENONE 

NONYLPHENOL 

N-AMYLBENZENE 

N-BUTANE 

N-BUTYL ALCOHOL 

N-BUTYLACETATE 

N-DECANE 

N-DODECANE 

N-HEPTADECANE 

N-HEXYLBENZENE 

N-PENTADECANE 

N-PENTANE 

N-PENTENE 

MW 

100.16 

140.27 

100.12 

100.13 

242.40 

142.20 

142.28 

140.27 

128.26 

270.45 

86.18 

84.16 

192.26 

140.27 

184.36 

298.51 

118.18 

170.34 

88.15 

114.00 

136.24 

147.00 

134.22 

120.19 

106.17 

106.17 

114.00 

128.17 

123.11 

268.52 

124.23 

128.26 

126.24 

140.22 

220.35 

148.25 

58.12 

74.12 

116.16 

142.28 

170.34 

240.47 

162.27 

212.42 

72.15 

70.13 

CARBON 

NO 

6.0 

10.0 

5.0 

5.0 

15.0 

11.0 

10.0 

10.0 

9.0 

17.0 

6.0 

6.0 

15.0 

10.0 

13.0 

19.0 

9.0 

12.0 

5.0 

8.0 

10.0 

6.0 

10.0 

9.0 

8.0 

8.0 

8.0 

10.0 

6.0 

19.0 

9.0 

9.0 

9.0 

9.0 

15.0 

11.0 

4.0 

4.0 

6.0 

10.0 

12.0 

17.0 

12.0 

15.0 

5.0 

5.0 

B-14 
P.35 

Page No. 

06/26/89 

14 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

N-PENTYLCYCLOHEXANE. 

N-PHENYLANILINE 

N-PROPYL ALCOHOL 

N-PROPYLACETATE 

N-PROPYLBENZENE 

N-TETRADECANE 

N-TRIDECANE 

N-UNDECANE 

OCTAHYDROINDENES 

OCTAMETHYLCYCLOTETRASILOXANE 

OCTANE 

OCTANOL 

OCTATRIENE 

OCTENE 

OXYGENATES 

0-DICHLOROBENZENE 

0-ETHYLTOLUENE 

O-XYLENE 

PALMITIC ACID 

PARAFFINS (C16-C34) 

PARAFFINS (C2-C7) 

PARAFFINS/OLEFINS (C12-C16) 

PENTADIENE 

PENTANOL 

PENTENYNE 

PENTYLBENZENE 

PENTYLCYCLOHEXANE 

PENTYLIDENECYCLOHEXANE 

PENTYNE 

PERCHLOROETHYLENE 

PERYLENE 

PHENANTHRENE 

PHENOL 

PHENYLISOCYANATE 

PHENYLNAPHTHALENES 

PHTHALIC ANHYDRIDE 

PIPERYLENE 

POLYETHYLENE GLYCOL 

PROPADIENE 

PROPANE 

PROPENE 

PROPENYLCYCLOHEXANE 

PROPIONALDEHYDE 

PROPIONIC ACID 

PROPYLBENZENE 

PROPILCYCLOHEXANE 

MW 

154.29 

169.23 

60.10 

102.13 

120.19 

198.39 

184.36 

156.31 

244.00 

296.62 

114.23 

130.23 

108.18 

112.21 

88.11 

147.00 

120.19 

106.17 

256.43 

352.43 

65.14 

197.38 

68.12 

88.15 

66.10 

148.25 

154.29 

152.00 

68.12 

165.83 

252.31 

178.23 

94.11 

119.12 

204.27 

148.12 

68.12 

62.07 

40.06 

44.10 

42.08 

124.23 

58.08 

74.08 

120.19 

126.24 

CARBON 

NO 

11.0 

12.0 

3.0 

5.0 

9.0 

14.0 

13.0 

11.0 

9.0 

8.0 

8.0 

8.0 

8.0 

8.0 

4.0 

6.0 

9.0 

8.0 

16.0 

25.0 

4.5 

14.0 

5.0 

5.0 

5.0 

11.0 

11.0 

11.0 

5.0 

2.0 

20.0 

14.0 

6.0 

7.0 

16.0 

8.0 

5.0 

2.0 

3.0 

3.0 

3.0 

9.0 

3.0 

3.0 

. 9.0 

9.0 

B-15 
P.36 

Page No. 15 

06/26/89 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CHEMICAL NAME 

PROPYLENE DICHLORIDE 

PROPYLENE GLYCOL 

PROPYLENE OXIDE 

PROPYLHEPTENES 

PYRENE 

P-DICHLOROBENZENE 

P-ETHYLTOLUENE 

P-TOLUALDEHYDE 

P-XYLENE 

SEC-BUTYL ALCOHOL 

SEC-BUTYLBENZENE 

SILOXANE 

STYRENE 

SUBSTITUTED C9 ESTER (C12) 

TEREPHTHALIC ACID 

TERPENES 

TETRACHLOROBENZENES 

TETRAFLUOROMETHANE 

TETRAMETHYLBENZENE 

TETRAMETHYLCYCLOBUTENE 

TETRAMETHYLCYCLOPENTANE 

TETRAMETHYLHEXANE 

TETRAMETHYLPENTANONE 

TETRAMETHYLSILANE 

TETRAMETHYLTHIOUREA 

TOLUENE 

TOLUENE DIISOCYANATE 

TOLUENE ISOCYANATE 

TOTAL AROMATIC AMINES 

TOTAL C2-C5 ALDEHYDES 

TRANS-1-PHENYLBUTENE 

TRANS-2-BUTENE 

TRANS-2-HEPTENE 

TRANS-2-HEXENE 

TRANS-2-N0NENE 

TRANS-2-PENTENE 

TRANS-3-HEXENE 

TRICHLOROBENZENES 

TRICHLOROFLUOROMETHANE 

TRICHLOROTRIFLUOROETHANE 

TRICHOLROETHYLENE 

TRIETHYLENE GLYCOL 

TRIFLUOROMETHANE 

TRIMETHYLAMINE 

TRIMETHYLBENZENE 

TRIMETHYLCYCLOHEXANES 

MW 

112.99 

76.09 

58.08 

140.27 

202.25 

147.00 

120.19 

120.15 

106.17 

74.12 

134.22 

76.08 

104.15 

218.34 

166.13 

136.24 

215.89 

88.00 

134.22 

110.20 

126.24 

142.28 

142.24 

88.22 

132.22 

92.14 

174.16 

133.15 

93.13 

72.12 

132.20 

56.11 

98.19 

84.16 

126.24 

70.13 

84.16 

181.45 

137.37 

187.38 

131.39 

150.17 

70.01 

59.11 

120.19 

126.24 

CARBON 

NO 

3.0 

3.0 

3.0 

10.0 

16.0 

6.0 

9.0 

8.0 

8.0 

4.0 

10.0 

0.0 

8.0 

13.0 

8.0 

10.0 

6.0 

1.0 

10.0 

8.0 

9.0 

10.0 

9.0 

4.0 

5.0 

7.0 

9.0 

8.0 

6.0 

3.5 

10.0 

4.0 

7.0 

6.0 

9.0 

5.0 

6.0 

6.0 

1.0 

2.0 

2.0 

6.0 

1.0 

3.0 

9.0 

9.0 

B-16 
P.37 

Page No. 16 

06/26/39 

TABLE B-1 

MOLECULAR WEIGHTS 4 CARBON NUMBERS OF MOLECULES 

(IN ALPHABETICAL ORDER) 

CARBON 

CHEMICAL NAME MW NO 

TRIMETHYLCYCLOHEXANOL 

TRIMETHYLCYCLOPENTANE 

TRIMETHYLCYCLOPENTANONE 

TRIMETHYLDECANE 

TRIMETHYLDECENE 

TRIMETHYLFLUOROSILANE 

TRIMETHYLHEPTANES 

TRIMETHYLHEXANES 

TRIMETHYLHEXENE 

TRIMETHYLINDAN 

TRIMETHYLNONENE 

TRIMETHYLOCTANES' 

TRIMETHYLPENTADIENE 

TRIMETHYLPENTANE 

T-BUTYL ALCOHOL 

T-BUTYLBENZENE 

UNIDENTIFIED 

VINYL ACETATE 

VINYL CHLORIDE 

XYLENE BASE ACIDS 

142.24 

112.16 

126.20 

184.36 

182.35 

92.19 

142.28 

128.26 

126.24 

160.26 

168.32 

156.31 

110.20 

114.23 

74.12 

134.22 

86.18 

86.09 

62.50 

230.00 

9.0 

8.0 

8.0 

13.0 

13.0 

3.0 

10.0 

9.0 

9.0 

12.0 

12.0 

11.0 

8.0 

8.0 

4.0 

10.0 

6.0 

4.0 

2.0 

8.0 

B-17 
Page No. 

06/26/89 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.38 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

1,1,1-TRICHLOROETHANE 

1,1,2-TRICHLOROETHANE 

1,2,3,4-TETRAMETHYLBENZENE 

1,2,3,5-TETRAMETHYLBENZENE 

1,2,3-TRIMETHYLBENZENE 

1,2,4,5-TETRAMETHYLBENZENE 

1,2,4-TRIMETHYLBENZENE 

1,2-DIETHYLBENZENE 

l,2-DIMETHYL-3-ETHYLBENZENE 

1,2-DIMETHYL-4-ETHYLBENZENE 

1,3,5-TRIMETHYLBENZENE 

1,3-BUTADIENE 

1,3-DIETHYLBENZENE 

1,4-BUTANEDIOL 

1,4-DIETHYLBENZENE 

1-BUTENE 

1-BUTYNE 

1-CHLOROBUTANE 

1-DECENE 

1-ETH0XY-2-PR0PAN0L 

1-HEPTENE 

1-HEXENE 

1-METHYLCYCLOHEXENE 

l-METHYL-2-ETHYLBENZENE 

l-METHYL-3-ETHYLBENZENE 

1-METHYL-3-IS0PR0PYLBENZENE 

1-METHYL-3-N-PR0PYLBENZENE 

1-METHYL-4-IS0PR0PYLBENZENE 

1-NONENE 

1-OCTENE 

1-PENTENE 

1-UNDECENE 

2,2,3-TRIMETHYLBUTANE 

3-TRIMETHYLPENTANE 

4-TRIMETHYLPENTANE 

5-TRIMETHYLHEXANE 

2-DICHL0R0NITR0ANILINE 

2-DIMETHYLBUTANE 

,2-DIMETHYLHEXANE 

,2-DIMETHYLPROPANE 

,3,3-TRIMETHYLPENTANE 

,3,3-TRIMETHYL-l-BUTENE 

,3,4-TRIMETHYLPENTANE 

,3,5-TRIMETHYLHEXANE 

,3-DIMETHYLBUTANE 

,3-DIMETHYLHEPTANE 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

1.00 

2.00 

1.00 

2.00 

2.00 

2.00 

1.00 

0.00 

2.00 

4.00 

2.00 

2.00 

3.00 

4.00 

8.00 

3.00 

5.00 

4.00 

5.00 

1.00 

1.00 

2.00 

2.00 

2.00 

7.00 

6.00 

3.00 

9.00 

7.00 

8.00 

8.00 

9.00 

1.00 

6.00 

8.00 

5.00 

8.00 

6.00 

8.00 

9.00 

6.00 

9.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0..00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

B-18 
Page No. 

06/26/89 

TABLE BSPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.39 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

1 

A. 

o 

mm 

o 

im 

im 

im 

im 

2 

4. 

4. 

3-DIMETHYLHEXANE 

.3-DIMETHYLOCTANE 

,3-DIMETHYLPENTANE' 

,3-DIMETHYL-l-BUTENE 

. 4,4-TRIMETHYL-l-PENTENE 

,4,5-TRIMETHYLHEPTANE 

,4-DIMETHYLHEPTANE 

.4-DIMETHYLHEXANE 

,4-DIMETHYLOCTANE 

,4-DIMETHYLPENTANE 

,5-DIMETHYLHEPTANE 

,5-DIMETHYLHEXANE 

,6-DIMETHYLOCTANE 

,6-DIMETHYLSTYRENE 

2-BUTYLTETRAHYDROFURAN 

2-BUTYNE 

2-ETHYLHEXANOL 

2-ETHYL-l-BUTENE 

2-ETHYL-1-HEXAN0L 

2-FURFURAL 

2-HEXENE 

2-METHYLDECANE 

2-METHYLHEPTANE 

2-METHYLHEXANE 

2-METHYLOCTANE 

2-METHYLPENTANE 

2-METHYLPROPANE 

2-METHYLPROPENE 

2-METHYLPROPENE 

2-METHYL-l,3-BUTADIENE 

2-METHYL-l-BUTENE 

2-METHYL-l-PENTENE 

2-METHYL-2-BUTENE 

2-METHYL-2-PENTENE 

2-METHYL-3-HEXAN0NE 

2-(2-BUT0XYETH0XY)-ETHAN0L 

3,3-DIMETHYLPENTANE 

3,4-DIMETHYLOCTANE 

3,5,5-TRIMETHYLHEXANE 

3,5-DIMETHYLHEPTANE 

3-HEPTENE 

3-METHYLHEPTANE 

3-METHYLHEXANE 

3-METHYLOCTANE 

3-METHYLPENTAME 

3-METHYL-l-BUTENE 

3-METHYL-l-PENTENE 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0,00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

8.00 

10.00 

7.00 

5.00 

7.00 

10.00 

9.00 

8.00 

10.00 

7.00 

9.00 

8.00 

10.00 

0.00 

6.00 

3.00 

8.00 

5.00 

8.00 

1.00 

2.00 

11.00 

8.00 

7.00 

9.00 

6.00 

4.00 

2.00 

2.00 

0.00 

4.00 

5.00 

3.00 

4.00 

7.00 

4.00 

7.00 

10.00 

9.00 

9.00 

3.00 

8.00 

7.00 

9.00 

6.00 

3.00 

4.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

B-19 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

.0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

o;oo 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 
Page No. 

06/26/89 

TABLE BSPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.40 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

3-METHYL-CIS-2-PENTENE 

3-METHYL-TRANS-2-PENTENE 

3-(CHLOROMETHYL)-HEPTANE 

4,4-METHYLENE DIANILINE 

4-METHYLANILINE 

4-METHYLHEPTANE 

4-METHYLNONANE 

4-METHYLOCTANE 

4-METHYL-l-PENTENE 

4-METHYL-CIS-2-PENTENE 

4-METHYL-TRANS-2-PENTENE 

4-PHENYL-l-BUTENE 

ACENAPHTHENE 

ACENAPHTHYLENE 

ACETALDEHYDE 

ACETIC ACID 

ACETIC ANHYDRIDE 

ACETONE 

ACETYLENE 

ACROLEIN (PROPENAL) 

ACRYLIC ACID 

ACRYLONITRILE 

ADIPIC ACID 

ALIPHATICS (per carbon) 

ALKENE KETONE 

AMINOANTHRAGUINONE 

ANILINE 

ANTHANTHRENE 

ANTHRACENE 

ANTHRAQUINONE 

A-PINENE 

BENZALDEHYDE 

BENZENE 

BENZOIC ACID 

BENZOPYRENES 

BENZOTHIAZOLE 

BENZO(a)ANTHRACENE 

BENZO(a)PYRENE 

BENZO(b)FLUORANTHENE 

BENZO(c)PHENANTHRENE 

BENZO(e)PYRENE 

BENZO(g,h,i)FLUORANTHENE 

BENZO(g,h,i)PERYLENE 

BENZO(k)FLUORANTHENE 

BENZYLCHLORIDE 

BIPHENYL 

BIPHENYLOL 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.50 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

4.00 

4.00 

8.00 

1.00 

0.00 

8.00 

10.00 

9.00 

4.00 

2.00 

2.00 

1.00 

1.00 

0.00 

0.00 

1.00 

2.00 

3.00 

1.00 

0.00 

0.00 

1.00 

4.00 

1.00 

2.00 

2.00 

1.00 

0.00 

1.00 

2.00 

6.00 

0.00 

1.00 

1.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00. 

1.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.50 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

3.00 

2.00 

0.00 

1.00 

2.00 

0.00 

1.00 

0.00 

1.00 

0.00 

2.00 

0.00 

0.00 

12.00 

5.00 

7.00 

5.00 

12.00 

0.00 

5.00 

5.00 

6.00 

3.00 

5.00 

3.00 

3.00 

5.00 

3.00 

3.00 

3.00 

6.00 

5.00 

0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 

0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 5.00 

0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 5.00 

B-20 
P.41 

Page No. 4 

06/26/89 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

BROMODINITROANILINE 

BROMODINITROBENZENE 

BUTENE 

BUTOXYBUTENE 

BUTOXYETHOXYETHANOL 

BUTOXYETHOXYETHANOL ACETATE 

BUTYL CARBITOL 

BUTYL CELLOSOLVE 

BUTYLACRYLATE 

BUTYLBENZENE 

BUTYLBENZOATE 

BUTYLBENZYLPHTHALATE 

BUTYLCYCLOHEXANE -

BUTYLISOPROPYLPHTHALATE 

BUTYRALDEHYDE 

B-PHELLANDRENE 

B-PINENE 

CI COMPOUNDS (DIESEL EXHAUST) 

CIO AROMATIC 

CIO COMPOUNDS 

CIO OLEFINS 

CIO PARAFFINS 

C10H12 

C10H16 

C10H160 

Cll COMPOUNDS 

Cll OLEFINS 

Cll PARAFFIN 

C11H10 

C11H140 

C12 COMPOUNDS 

C12 OLEFINS 

C12 PARAFFIN 

C12H22 

C13 COMPOUNDS 

C13 PARAFFIN 

C14 COMPOUNDS 

CI5 COMPOUNDS 

(DIESEL 

(DIESEL 

(DIESEL 

(DIESEL 

(DIESEL 

(DIESEL 

C16 BRANCHED ALKANE 

C16 COMPOUNDS 

C17 COMPOUNDS 

C18 COMPOUNDS 

C19 COMPOUNDS 

(DIESEL 

(DIESEL 

(DIESEL 

(DIESEL 

C2 ALKYLANTHRACENES 

EXHAUST) 

EXHAUST) 

-

EXHAUST) 

EXHAUST) 

EXHAUST) 

EXHAUST) 

EXHAUST) 

EXHAUST) 

EXHAUST) 

EXHAUST) 

C2 ALKYLBENZANTHRACENE 

C2 ALKYLBENZOPHENANTHRENE 

C2 ALKYLCHRYSENES 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

1.00 

0.00 

0.00 

0.19 

1.00 

0.00 

0.00 

0.00 

1.00 

0.15 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

2.00 

4.00 

4.00 

5.00 

4.00 

4.00 

4.00 

3.00 

5.00 

5.00 

10.00 

8.00 

2.00 

6.00 

8.00 

0.01 

3.00 

5.48 

8.00 

10.00 

2.00 

10.00 

8.00 

10.70 

9.00 

11.00 

3.00 

2.00 

5.00 

10.00 

12.00 

12.00 

6.00 

13.00 

7.00 

8.00 

16.00 

9.00 

10.00 

11.00 

12.00 

3.00 

2.00 

2.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0,00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.29 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.27 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

2.00 

2.00 

2.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

5.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

6.00 

7.00 

0.00 

7.00 

o.oo 

0.00 

0.00 

0.99 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

3.00 

3.00 

3.00 

B-21 
P.42 

Page No. 

06/26/89 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

CHEMICAL NAME 

C2 ALKYLCYCLOHEXANE 

C2 ALKYLINDAN 

C2 ALKYLNAPTHALENE . 

C2 ALKYLPHENANTHRENES 

C2 COMPOUNDS (DIESEL EXHAUST) 

C20 COMPOUNDS (DIESEL EXHAUST) 

C21 COMPOUNDS (DIESEL EXHAUST) 

C22 COMPOUNDS (DIESEL EXHAUST) 

C23 COMPOUNDS (DIESEL EXHAUST) 

C24 COMPOUNDS (DIESEL EXHAUST) 

C25 COMPOUNDS (DIESEL EXHAUST) 

C26 COMPOUNDS (DIESEL EXHAUST) 

C27 COMPOUNDS (DIESEL EXHAUST") 

C28 COMPOUNDS (DIESEL EXHAUST) 

C29 COMPOUNDS (DIESEL EXHAUST) 

C3 ALKYLCYCLOHEXANE 

C3 ALKYLSTYRENE 

C3 COMPOUNDS (DIESEL EXHAUST) 

C3 PARAFFINC30 COMPOUNDS (DIESEL EXHAUST) 

Col COMPOUNDS (DIESEL EXHAUST) 

C32 COMPOUNDS (DIESEL EXHAUST) 

C33 COMPOUNDS (DIESEL EXHAUST) 

C34 COMPOUNDS (DIESEL EXHAUST) 

C35 COMPOUNDS (DIESEL EXHAUST) 

C36 COMPOUNDS (DIESEL EXHAUST) 

C37 COMPOUNDS (DIESEL EXHAUST) 

C38 COMPOUNDS (DIESEL EXHAUST) 

C39 COMPOUNDS (DIESEL EXHAUST) 

C3/C4/C5 ALKYLBENZENES " 

C4 ALKYLPHENOLS 

C4 ALKYLSTYRENES 

C4 COMPOUNDS (DIESEL EXHAUST) 

C4 OLEFIN 

C4 PARAFFIN 

C4 SUBSTITUTED CYCLOHEXANE 

C4 SUBSTITUTED CYCLOHEXANONE 

C40 COMPOUNDS (DIESEL EXHAUST) 

C41 COMPOUNDS (DIESEL EXHAUST) 

C42 COMPOUNDS (DIESEL EXHAUST) 

C43 COMPOUNDS (DIESEL EXHAUST) 

C5 ALKYL CYCLOHEXANE 

C5 ALKYLBENZENES 

C5 ALKYLBENZENES (UNSATURATED) 

C5 ALKYLPHENOLS 

C5 COMPOUNDS (DIESEL EXHAUST) 

C5 ESTER 

OLE 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.90 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.04 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.04 

0.00 

PAR 

8.00 

3.00 

4.00 

3.00 

0.77 

13.00 

14.00 

15.00 

16.00 

17.00 

18.00 

19.00 

20.00 

21.00 

22.00 

9.00 

2.00 

1.07 

3.00 

23.00 

24.00 

25.00 

26.00 

27.00 

28.00 

29.00 

30.00 

31.00 

32.00 

3.00 

3.00 

3.00 

3.70 

2.00 

4.00 

10.00 

10.00 

33.00 

34.00 

35.00 

36.00 

11.00 

4.00 

2.00 

4.00 

4.60 

6.00 

TOL 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

1.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

XYL 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

FORM 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ALD2 

0.00 

0.00 ' 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.11 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.15 

0.00 

ETH 

0.00 

0.00 

0.00 

0.00 

0.12 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ISOP 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

MR 

0.00 

0.00 

0.00 

5.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.12 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

B-22 
Page No. 

06/26/89 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

CHEMICAL NAME OLE PAR TOL XYL FORM ALDI ETH ISOP NR 

C5 OLEFIN 

C5 PARAFFIN 

C5 PARAFFIN/OLEFIN . 

C5 SUBSTITUTED CYCLOHEXANE 

C5H100 

C6 ALKYLBENZENE 

Co COMPOUNDS (DIESEL EXHAUST) 

C6 OLEFINS 

C6 PARAFFIN 

C6 SUBSTITUTED CYCLOHEXANE 

C6H1803SI3 

C7 ALKYLBENZENE 

C7 COMPOUNDS (DIESEL EXHAUST)-

C7 CYCLOPARAFFINS 

C7 OLEFINS 

C7 PARAFFINS 

C7H12 

C7H120 

C7-C16 

C8 COMPOUNDS (DIESEL EXHAUST) 

C8 CYCLOPARAFFINS 

C8 OLEFINS 

C8 PARAFFIN 

C8 PHENOLS 

C8H14 

C8H2404SI4 

C9 COMPOUNDS (DIESEL EXHAUST) 

C9 CYCLOPARAFFINS 

C9 OLEFINS 

C9 PARAFFIN 

C9 PHENOLS 

CAMPHENE 

CAPROLACTAM 

CARBITOL 

CARBON DISULFIDE 

CARBON TETRACHLORIDE 

CARBONYL SULFIDE 

CARYOPHYLLENE 

CELLOSOLVE 

CELLOSOLVE ACETATE 

CHLOROBENZENE 

CHLORODIFLUOROMETHANE 

CHLOROFORM 

CHLOROPENTAFLUOROETHANE 

CHLOROPRENE 

CHLOROTRIFLUOROMETHANE 

CHRYSENE 

1,00 

0.00 

0.50 

0.00 

0.00 

0.00 

0.22 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

0.00 

0.21 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

3.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

3.00 

5.00 

4.00 

11.00 

5.00 

5.00 

4.50 

4.00 

6.00 

12.00 

6.00 

6.00 

1.40 

7.00 

5.00 

7.00 

5.00 

5.00 

11.00 

4.90 

8.00 

6.00 

8.00 

1.00 

6.00 

8.00 

3.62 

9.00 

7.00 

9.00 

2.00 

8.00 

5.00 

2.00 

1.00 

0.00 

0.00 

9.00 

2.00 

3.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.80 

0.00 

0.00 

0.00 

0.00 

o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.06 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.34 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.61 

0.00 

0.00 

0.00 

o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.07 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.06 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0,00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.93 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

1.00 

5.00 

1.00 

1.00 

2.00 

0.00 

1.00 

3.00 

B-23 
Page No. 

06/26/89 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.44 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

CIS-1,4-DIMETHYLCYCLOHEXANE 

CIS-2-BUTENE 

CIS-2-HEPTENE 

CIS-2-HEXENE 

CIS-2-0CTENE 

CIS-2-PENTENE 

CIS-3-HEXENE 

CORONENE 

CREOSOTE 

CRESOL 

CROTONALDEHYDE 

CUMENE (ISOPROPYL BENZENE) 

CYCLOHEPTANE 

CYCLOHEXANE 

CYCLOHEXANOL 

CYCLOHEXANONE 

CYCLOHEXENE 

CYCLOPENTAANTHRACENES 

CYCLOPENTANE 

CYCLOPENTAPHENANTHRENES 

CYCLOPENTA(c,d)PYRENE 

CYCLOPENTENE 

CYCLOPENTYLCYCLOPENTANE 

DECALINS 

DENATURANT 

DIACETONE ALCOHOL 

DIBENZANTHRACENES 

DIBENZOPYRENES 

DIBENZO(a,h)ANTHRACENE 

DIBENZPHENANTHRENES 

DIBUTYL ETHER 

DIBUTYLPHTHALATE 

DICHLOROBENZENES 

DICHLORODIFLUOROMETHANE 

DICHLOROMETHANE 

DICHOLROTETRAFLUOROETHANE 

DIETHYLCYCLOHEXANE 

DIETHYLENE GLYCOL 

DIETHYLMETHYLCYCLOHEXANE 

DIHYDRONAPTHALENE 

DIHYDROXYNAPTHALENEDIONE 

DIISOPROPYLBENZENE 

DIMETHYL ALKYL AMINES 

DIMETHYLBENZYLALCOHOL 

DIMETHYLBUTANE 

DIMETHYLBUTANEDIOATE 

DIMETHYLBUTENE 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

3.00 

0.00 

3.00 

2.00 

4.00 

1.00 

2.00 

0.00 

1.00 

0.00 

0.00 

2.00 

7.00 

6.00 

6.00 

6.00 

2.00 

3.00 

5.00 

3.00 

2.00 

1.00 

10.00 

10.00 

1.00 

4.00 

1.00 

1.00 

1.00 

1.00 

6.00 

9.00 

1.00 

0.00 

0.00 

0.00 

10.00 

2.00 

11.00 

2.00 

2.00 

4.00 

3.00 

1.00 

6.00 

4.00 

4.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00" 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

" 1.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

2.00 

2.00 

2.00 

2.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

9.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

5.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

6.00 

8.00 

6.00 

6.00 

0.00 

7.00 

5.00 

1.00 

1.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

B-24 
P.45 

' "^" Q TABLE *-?-

Vft. F0OT 

. ,0 o.oo o.. 

MR 

0.0' 

o.o 

o.oo 

o.oo 

— - . -»«* vs vs 5 & S v« v 

..» '.-2 V.« i-" ... 

o. 

0 

I 

c 

° - y v . OO 0- w A ftO °' u v \ no 0." u VrtO ' 

—BSSST vs«vs & a s s a 

DlV^^^^ V VoO *'°° .00 0.00 0.00 0 00 Q 

Ol^^vruOP^^c • VoOl-00 0.00 0 00 Q<O 0 0 00 0 

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M^STM**- ' Voo *•<» Voo o.oo o-oo o0 0 o.oo o0 0 

•*S5SSSSS»« VS '** Too °"° Too o'-oo VS VS 

^sssggr vs ss % vs vs vs vs v« 

l&Ssr •-Hi S s « S «•-. 

W^ISt** 5 o.oo io-00, o-o 0-0o o-o 0-Oo o-o 0 cWtW^ouss »"oo a-oo °.-0o o.oo o-o 0.0o o-o o 

"Sw^** . V.V> V°00 V.oo o-oo o-00 0.00 ••• , •S^t

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«fe&» « o - V.S o-oo o.oo o.oo 

Vfe^* «SSfeS - . V.oo V S Voo o.oo o.Oo o o.Oo " V S V.oo o-oo ; . V o.oo *•-- o.oo 

SESSjS^T e ' V S *•% V.oo o-oo o.Oo » o ^ "fe£$^n

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D B SE33a» « V.S '-oo o-00o oo o-Vo o.oo o.« 

wftirt ^ V S V.S o.oo -oo oo 0;V0 0.o 

jWRW^H^Mt Voo «-o° Voo o.oo o-oo o.C S§fes r^s s s « s. 

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fsr-T" S a vs «.«v o.oo s 
Page No. 

06/26/89 

TABLE B 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.46 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

ETHYL CHLORIDE 

ETHYL ETHER 

ETHYLAMINE 

ETHYLBENZENE 

ETHYLBICYCLOHEPTANE 

ETHYLCYCLOHEXANE 

ETHYLCYCLOPENTANE 

ETHYLCYCLOPENTENE 

ETHYLDIMETHYLBENZENE 

ETHYLDIMETHYLCYCLOHEXANE 

ETHYLDIMETHYLOCTANE 

ETHYLDIMETHYLPENTANE 

ETHYLDIMETHYLPHENOL 

ETHYLENE 

ETHYLENE DIBROMIDE 

ETHYLENE DICHLORIDE 

ETHYLENE GLYCOL 

ETHYLENE OXIDE 

ETHYLENEAMINES 

ETHYLFURAN 

ETHYLHEPTANE 

ETHYLHEPTENE 

ETHYLHEXANE 

ETHYLHEXANOATE 

ETHYLINDAN 

ETHYLISOPROPYL ETHER 

ETHYLMERCAPTAN 

ETHYLMETHYLCYCLOHEXANE 

ETHYLMETHYLCYCLOPENTANE 

ETHYLMETHYLHEXANE 

ETHYLMETHYLOCTANE 

ETHYLOCTANE 

ETHYLOCTENE 

ETHYLPENTENE 

ETHYLPHENYLPHENYLETHANE 

ETHYLPROPYLCYCLOHEXANE 

ETHYLSTYRENE 

ETHYLTOLUENE 

ETHYL-T-BUTYL ETHER 

FLUORANTHENE 

FLUORENE 

FORMALDEHYDE 

FORMIC ACID 

FURFURYL ALCOHOL 

GLYCEROL 

GLYCOL 

GLYCOL ETHER 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.40 

1.00 

16.00 

8.00 

7.00 

5.00 

2.00 

10.00 

12.00 

9.00 

2.00 

0.00 

0.00 

0.00 

0.40 

1.00 

0.40 

2.00 

9.00 

7.00 

8.00 

7.00 

3.00 

3.00 

2.00 

9.00 

8.00 

9.00 

11.00 

10.00 

8.00 

5.00 

1.00 

11.00 

1.00 

1.00 

4.00 

o.oo 

0.00 

0.00 

0.00 

1.00 

1.50 

0.40 

0.80 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0,00 

1.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00. 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0,00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

1.60 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

1.60 

1.00 

1.60 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

5.00 

0.00 

1.00 

0.00 

1. 50 

.1.. 60 

3.20 

B-26 
Page Mo. 

06/26/89 

10 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.47 

CHEMICAL NAME 

6LY0XAL 

HENEICOSANE 

HEPTADIENAL 

HEPTANE 

HEPTANONE 

HEPTENE 

HEXADECANE 

HEXADECANOIC ACID 

HEXADIENAL 

HEXAFLUOROETHANE 

HEXAMETHYLENEDIAMINE 

HEXANAL 

HEXANE 

HEXENE 

HEXYLENE GLYCOL 

HEXYNE 

INDANE 

INDENE 

INDEN0(l,2,3-cd)PYRENE 

ISOAMYL ALCOHOL 

ISOAMYLBENZENE 

ISOBUTANE 

ISOBUTYL ALCOHOL 

ISOBUTYLACETATE 

ISOBUTYLACRYLATE 

ISOBUTYLBENZENE 

ISOBUTYLENE 

ISOBUTYLISOBUTYRATE 

ISOBUTYRALDEHYDE 

ISOMERS OF BUTENE 

ISOMERS OF BUTYLBENZENE 

ISOMERS OF C10H10 

ISOMERS OF C10H18 

ISOMERS OF C11H20 

ISOMERS OF C9H16 

ISOMERS OF DECANE 

ISOMERS OF DIETHYLBENZENE 

ISOMERS OF DODECANE 

ISOMERS OF ETHYLTOLUENE 

ISOMERS OF HEPTADECANE 

ISOMERS OF HEPTANE 

ISOMERS OF HEXANE 

ISOMERS OF NONANE 

ISOMERS OF OCTADECANE 

ISOMERS OF OCTANE 

ISOMERS OF PENTADECANE 

ISOMERS OF PENTANE 

OLE 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.50 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

PAR 

1.00 

21.00 

1.00 

7.00 

7.00 

5.00 

16.00 

15.00 

0.00 

0.00 

6.00 

4.00 

6.00 

4.00 

6.00 

5.00 

1.00 

0.00 

0.00 

5.00 

4.00 

4.00 

4.00 

5.00 

4.00 

3.00 

2.00 

7.00 

2.00 

2.00 

3.00 

0.00 

8.00 

11.00 

7.00 

10.00 

2.00 

12.00 

1.00 

17.00 

7.00 

6.00 

9.00 

18.00 

8.00 

15.00 

5.00 

TOL 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

XYL 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

FORM 

1.00 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

ALD2 

0.0 0 

0.0 0 

2.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

2.0 0 

0.0 0 

0.0 0 

1.00 

0.0 0 

0.0 0 

0.00 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.00 

0.0 0 

0.0 0 

1.00 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.00 

0.0 0 

0.0 0 

0.0 0 

0.00 

ETH 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

ISOP 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

0.0 0 

N 

0 . 0< 

0.0( 

o.oc 

o.oc 

0.00 

0.00 

0.00 

1.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

o.oo 

1.00 

0.00 

~0.00 

4.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

B-27 
Page No. 

06/26/89 

11 

TABLE B-I 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.48 

CHEMICAL NAME 

ISOMERS OF PEMTENE 

ISOMERS OF PROPYLBENZENE 

ISOMERS OF TETRADECANE 

ISOMERS OF TRIDECANE 

ISOMERS OF UNDECANE 

ISOMERS OF XYLENE 

ISOOCTANE 

ISOPENTANE 

ISOPRENE 

ISOPROPYL ALCOHOL 

ISOPRQPYLACETATE 

ISOPROPYLBENZENE 

ISOPROPYLCYCLOHEXANE 

ISOPROPYLCYCLOPENTANE 

ISOPROPYLMETHYLCYCLOHEXANE 

ISOVALERALDEHYDE 

LACTOL SPIRITS.. 

LIMONENE 

MALEIC ANHYDRIDE 

METHANE 

METHOXYETHOXYBUTANONE 

METHOXYETHOXYETHANOL 

METHOXYNAPHTHALENE 

METHYL ALCOHOL 

METHYL Cll ESTER 

METHYL C12 ESTER 

METHYL C13 ESTER 

METHYL C14 ESTER 

METHYL C15 ESTER 

METHYL C19 ESTER 

METHYL C20 ESTER 

METHYLACETATE 

METHYLACETOPHENONE 

METHYLACETYLENE (PROPYNE) 

METHYLACRYLATE 

METHYLAL 

METHYLALLENE 

METHYLAMYL KETONE 

METHYLANTHRACENES 

METHYLBENZANTHRACENES 

METHYLBENZPHENANTHRENE 

METHYLBIPHENYL 

METHYLBUTADIENE 

METHYLBUTENE 

METHYLBUTYL KETONE 

METHYLCARBITOL 

METHYLCELLOSOLVE 

OLE 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.50 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

1.00 

0.00 

0.00 

0.00 

PAR 

3.00 

2.00 

14.00 

13.00 

11.00 

0.00 

8.00 

5.00 

0.00 

1.50 

4.00 

2.00 

9.00 

8.00 

10.00 

3.00 

8.00 

4.00 

0.00 

0.00 

5.00 

3.00 

3.00 

1.00 

12.00 

13.00 

14.00 

15.00 

16.00 

20.00 

21.00 

2.00 

1.00 

2.00 

1.00 

3.00 

1.00 

7.00 

2.00 

1.00 

1.00 

0.00 

1.00 

3.00 

6.00 

3.00 

1.00 

TOL 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

XYL 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

FORM 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ALD2 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

2.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

l.C-3 

ETH 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ISOP 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

MR 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

o.oo 

0.00 

1.50 

1.00 

0.00 

0.00 

0.00 

0.-00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

0.00 

0.00 

0.00 

5.00 

3.00 

3.00 

5.00 

0.00 

0.00 

0.00 

0.00 

0.00 

R-?8 
P.49 

• •** , 
Pacje No. 

06/26/39 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.50 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

METHYLPHENANTHRENES 

METHYLPROPYLCYCLOHEXANE 

METHYLPROPYLNONANE 

METHYL3TEARATE 

METHYLSTYRENE 

METHYLUNDECANE 

METHYL-T-BUTYL ETHER 

MINERAL SPIRITS 

MYRCENE 

M-DICHLOROBENZENE 

M-DIETHYLBENZENE 

M-ETHYLTOLUENE 

M-XYLENE 

M-XYLENE AND P-XYLENE 

NAPHTHA 

NAPTHALENE 

NITROBENZENE 

NONADECANE 

NONADIENE 

NONANE 

NONENE 

NONENONE 

NONYLPHENOL 

N-AMYLBENZENE 

N-BUTANE 

N-BUTYL ALCOHOL 

N-BUTYLACETATE 

N-DECANE 

N-DODECANE 

N-HEPTADECANE 

N-HEXYLBENZENE 

N-PENTADECANE 

N-PENTANE 

N-PENTENE 

N-PENTYLCYCLOHEXANE 

N-PHENYLANILINE 

N-PROPYL ALCOHOL 

N-PROPYLACETATE 

N-PROPYLBENZENE 

N-TETRADECANE 

N-TRIDECANE 

N-UNDECANE 

OCTAHYDROINDENES 

OCTAMETHYLCYCLOTETRASILOXANE 

OCTANE 

OCTANOL 

OCTATRIENE 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

3.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

2.00 

10.00 

13.00 

18.00 

0.00 

12.00 

3.00 

6.00 

4.00 

1.00 

2.00 

1.00 

0.00 

0.00 

8.00 

2.00 

1.00 

19.00 

3.00 

9.00 

7.00 

7.00 

8.00 

4.00 

4.00 

4.00 

5.00 

10.00 

12.00 

17.00 

5.00 

15.00 

5.00 

3.00 

11.00 

0.00 

1.50 

4.00 

2.00 

14.00 

13.00 

11,00 

9.00 

8.00 

8.00 

8.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0,00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0,00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

1.50 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

B-30 
Page No. 

06/26/89 

14 

TABLE B-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.51 

CHEMICAL NAME 

OCTENE 

OXYGENATES 

0-DICHLOROBENZENE 

0-ETHYLTOLUENE 

O-XYLENE 

PALMITIC ACID 

PARAFFINS (C16-C34) 

PARAFFINS (C2-C7) 

PARAFFINS/OLEFINS (C12-C16) 

PENTADIENE 

PENTANOL 

PENTENYNE 

PENTYLBENZENE 

PENTYLCYCLOHEXANE 

PENTYLIDENECYCLOHEXANE 

PENTYNE 

PERCHLOROETHYLENE 

PERYLENE 

PHENANTHRENE 

PHENOL 

PHENYLISOCYANATE 

PHENYLNAPHTHALENES 

PHTHALIC ANHYDRIDE 

PIPERYLENE 

POLYETHYLENE GLYCOL 

PROPADIENE 

PROPANE 

PROPENE 

PROPENYLCYCLOHEXANE 

PROPIONALDEHYDE 

PROPIONIC ACID 

PROPYLBENZENE 

PROPYLCYCLOHEXANE 

PROPYLENE DICHLORIDE 

PROPYLENE GLYCOL 

PROPYLENE OXIDE 

PROPYLHEPTENES 

PYRENE 

P-DICHLOROBENZENE 

P-ETHYLTOLUENE 

P-TOLUALDEHYDE 

P-XYLENE 

SEC-BUTYL ALCOHOL 

SEC-BUTYLBENZENE 

SILOXAME 

STYRENE 

SUBSTITUTED C9 ESTER (C12) 

OLE 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.50 

2.00 

0.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

1.50 

0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.50 

0.00 

PAR 

6.00 

4.00 

1.00 

1.00 

0.00 

15.00 

25.00 

4.50 

13.00 

1.00 

5.00 

2.00 

4.00 

11.00 

10.00 

4.00 

0.00 

0.00 

1.00 

1.00 

1.00 

1.00 

1.00 

1.00 

2.00 

0.00 

1.50 

1.00 

7.00 

1.00 

2.00 

2.00 

9.00 

1.50 

1.50 

2.00 

8.00 

0.00 

1.00 

1.00 

0.00 

0.00 

4.00 

3.00 

0.00 

0.00 

12.00 

TOL 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

BXYL 

0.00 

0.00 

.0.00 

1.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

31 

FORM 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ALD2 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ETH 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

-o.oo 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ISOP 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

NR 

0.00 

0.00. 

5.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

2.00 

5.00 

5.00 

5.00 

6.00 

0.00 

7.00 

0.00 

0.00 

0.00 

1.50 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

1.50 

1.50 

1.00 

0.00 

1.00 

5.00 

0.00 

4.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 
Page No. 15 

06/26/89 

SPECIES 

CHEMICAL NAME 

TEREPHTHALIC ACID . 

TERPENES 

TETRACHLOROBENZENES -

TETRAFLUOROMETHANE 

TETRAMETHYLBENZENE 

TETRAMETHYLCYCLOBUTENE 

TETRAMETHYLCYCLOPENTANE 

TETRAMETHYLHEXANE 

TETRAMETHYLPENTANONE 

TETRAMETHYLSILANE 

TETRAMETHYLTHIOUREA 

TOLUENE 

TOLUENE DIISQCYANATE 

TOLUENE ISOCYANATE 

TOTAL AROMATIC AMINES 

TOTAL C2-C5 ALDEHYDES 

TRANS-1-PHENYLBUTENE 

TRANS-2-BUTENE 

TRANS-2-HEPTENE 

TRANS-2-HEXENE 

TRANS-2-NQNENE 

TRANS-2-PENTENE 

TRANS-3-HEXENE 

TRICHLOROBENZENES 

TRICHLOROFLUOROMETHANE 

TRICHLOROTRIFLUOROETHANE 

TRICHOLROETHYLENE 

TRIETHYLENE GLYCOL 

TRIFLUOROMETHANE 

TRIMETHYLAMINE 

TRIMETHYLBENZENE 

TRIMETHYLCYCL0HEXANE3 

TRIMETHYLCYCLOHEXANOL 

TRIMETHYLCYCLOPENTANE 

TRIMETHYLCYCLOPENTANONE 

TRIMETHYLDECANE 

TRIMETHYLDECENE 

TRIMETHYLFLUOROSILANE 

TRIMETHYLHEPTANES 

TRIMETHYLHEXANES 

TRIMETHYLHEXENE 

TRIMETHYLINDAN 

TRIMETHYLNONEME 

TRIMETHYLOCTANES 

TRIMETHYLPENTADIENE 

TRIMETHYLPENTANE 

T-BUTYL ALCOHOL 

TABLE B-2 

PROFILES BY BOND GROUPS FOR CBOLE 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

2.00 

0.00 

0.00 

PAR 

1.00 

8.00 

1.00 

0.00 

2.00 

6.00 

9.00 

10.00 

9.00 

4.00 

4.00 

0.00 

0.00 

0.00 

1.00 

1.50 

1.00 

0.00 

3.00 

2.00 

5.00 

1.00 

2.00 

1.00 

0.00 

0.00 

0.00 

2.00 

0.00 

3.00 

1.00 

9.00 

9.00 

8.00 

8.00 

13.00 

11.00 

2.00 

10.00 

9.00 

7.00 

4.00 

10.00 

11.00 

4.00 

8.00 

4.00 

TOL 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

1.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

XYL 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

4 

FORM 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ALD2 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

2.00 

2.00 

2.00 

2.00 

2.00 

2.00 

0.00 

0.00 

0.00 

0.00 

2.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

o.oo 

0.00 

-

ETH 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00__ 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

ISOP 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

NR 

7.00 

0.00 

5.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

2.00 

1.00 

5.00 -

0.00 

0.00 

0.00 . 

0.00 

0.00 

0.00 

0.00 

0.00 

5.00 

1.00 

2.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

B-32 
Page No. 

06/26/89-

16 

TABLE 8-2 

SPECIES PROFILES BY BOND GROUPS FOR CB-4 

P.53 

CHEMICAL NAME OLE PAR TOL XYL FORM ALD2 ETH ISOP NR 

T-BUTYLBENZENE 

UNIDENTIFIED 

VINYL ACETATE 

VINYL CHLORIDE 

XYLENE BASE ACIDS 

0.00 

0.00 

1.00 

0.00 

0.00 

2.00 

6.00 

1.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

0.00 

0.00 

0.00 

0.00 

0.00 

1.00 

0.00 

1.00 

0.00 

0.00 

B-33 

J 
P.54 

APPENDIX C 

TEST CASE RUN OUTPUT 

C-1 
P.55 
P.56 

mttmtmmmttmtmtmtmtt 

OZONE ISOPLETH PLOTTING PACKAGE 

WITH OPTIONAL HECHAHISHS 

OZIPM- 4 

HAT, 1989 

tmmtmmtmmtmtmmttm 

C-2 
P.57 
P.58 

TEST CASE 

PHOTOLYTIC RATE CONSTANTS CALCULATED FOR 

LOS ANGELES, CALIF. ' 

LATITUDE 34.058 

LONGITUDE 118.250 

TIME ZONE 7.0 

DATE 6 21 1986 

TIME 800 TO 1800 LOCAL DAYLIGHT TIME 

DILUTION DETERMINED FROM THE FOLLOWING 

INVERSION HEIGHTS INITIAL 510. FINAL 630. 

TIMING START 800. STOP 1500. 

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR) 

TIME 800 900 1000 1100 1200 1300 1400 1500 

HEIGHT 510.0 530.9 557.3 582.0 600.2 613.1 622.6 630.0 

REACTIVITY 

EMISSIONS ETH FRACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052 

EMISSIONS FORM FRACTION 0.021 TOL FRACTION 0.089 XYL FRACTION 0.117 

EMISSIONS PAR FRACTION 0.564 NR FRACTION 0.085 

N02/H0X 0.250 

C-3 
P.59 

flS ca 

# . *• 

^ MI 

men* 

03 

. ft aft* c 

it VI* 

$1 
P.60 

APPENDIX D 

-EXAMPLE OF SINGLE CALCULATION OUTPUT 

D-1 
P.61 

tmtmttttmmmttmtttmtmt 

OZONE ISOPLETH PLOTTING PACKAGE 

WITH OPTIONAL MECHANISMS 

OZIPM- 4 

MAY, 1989 

tttmmmmutmntmmmtm 

D-2 
TRANSPORTED CONCENTRATIONS 

ALOFT OZONE 0.040 HYDROCARBON 0.030 NOX 0.002 PPM 

CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS) 

SPECIES HOUR 1 2 3 4 5 6 7 8 9 10 

11 

VOC FRACTION 0.079 0.065 0.063 0.044 0.027 0.019 0.018 0.015 0.014 0.018 

0.009 

NOX FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047 

0.024 

CO FRACTION 0.038 0.056 0.041 0.034 0.034 0.034 0.034 0.038 0.041 0.045 

0.060 

TRANSPORTED BIOGENIC CONCENTRATIONS 

SURFACE LAYER ISOP 0.000 APIN 0.000 

ALOFT ISOP 0.000 APIN 0.000 

THE FOLLOWING BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS 

(EXPRESSED AS BOND FRACTIONS) 

APIN ETH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500 

FORM FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000 

PAR FRACTION 6.000 NR FRACTION 0.000 

BIOGENIC EMISSIONS (IN UNITS OF PPM/HR) 

SPECIES HOUR 1 2 3 4 5 6 7 8 9 10 

11 

ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001 

0.001 

APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001 

O'.OOl 

B-4 
P.63 

f 

I 

EXAMPLE OF SINGLE CALCULATION 

PHOTOLYTIC RATE CONSTANTS CALCULATED FOR 

TEST CITY 

LATITUDE 38.629 

LONGITUDE 90.206 

TIME ZONE 6.0 

DATE 6 21 1988 

TIME 800 TO 1800 LOCAL DAYLIGHT TIME 

DILUTION. DETERMINED FROM THE FOLLOWING 

INVERSION HEIGHTS INITIAL 250. FINAL 

TIMING START 800. STOP 

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR) 

TIME 800 900 1000 1100 1200 

HEIGHT 250.0 503.1 821.2 1119.5 1340.2 

TEMPERATURE (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 

10 11 

TEMP 294.0 296.0 299.0 301.0 304.0 

304.0 302.0 

RELATIVE HUMIDin (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 

10 11 

RH (X) 80.0 75.0 50.0 45.0 40.0 

35.0 40.0 

iD- 3 

1700. 

1500. 

1300 

1496.2 

5 

305.0 

5 

35.0 

1400 

1610.8 

6 

307.0 

6 

30.0 

1500 

1700.0 

7 

308.0 

7 

30.0 

8 

306.0 

8 

30.0 

.. _ 

9 

305.0 

9 

30.0 
P.64 

aoo. 

900-

1000. 

1100. 

\200-

1600-

1400-

1500. 

1600. 

1100. 

iaoo. 

woe/ 

0.60010 

0.42922 

0.21629 

0.201TM 

0.16966 

0.1418* 

0.12201 

' 0.U026 

0.10881 

0.10406 

0.10466 

, 0 * .... ..«• * 

10.00128 

9.20212 

9.64215 

10.26416 

11.69081 

19.44612 

o2.66&« 

39.21800 

45.15818 

41.18596 

42A6166 

0. 

0.04664 

0.02961 

0.02029 

0.01384 

0.00129 

0.00311 

0.00281 

ft.00234 

0.00221 

0.00248 

0.25000 

0.52956 

0.61010 

0.14582 

0.8U86 

0.81051 

0.90964 

0.92456 

0.93231 

0.94540 

0.96808 

o.ooooo 

0.02159 

0.03988 

ft.05104 

0.01892 

0.10618 

0.13198 

0.14155 

0.15965 

0.16583 

0.16826 

**»A 0.96808 ^ 

••" * o 16130 am** 1 1 "

-
P.65 

WATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 6 7 8 9 

' 10 11 

PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607. 

15029. 15373. 

PRESSURE 29.95 INCHES OF HG 

REACTIVITY 

EMISSIONS ETH FRACTION 0.037 OLE FRACTION 0.035 ALD2 FRACTION 0.052 

EMISSIONS FORM FRACTION 0.021 TOL FRACTION 0.089 XYL FRACTION 0.117 

EMISSIONS PAR FRACTION 0.564 NR FRACTION 0.085 

ALOFT ETH FRACTION 0.034 OLE FRACTION 0.020 ALD2 FRACTION 0.037 

ALOFT FORM FRACTION 0.070 TOL FRACTION 0.042 XYL FRACTION 0.026 

ALOFT PAR FRACTION 0.49 8 NR FRACTION 0.27 3 

N02/N0X 0.250 

D-5 
0.360+ 

P.66 

0.400+ --+ + + + +- + + + + + 

0.320+ 

,0.280+ 

0000 0 0 0+ 

000 0 0 0 

000 0 0 

00 0 0 

0 00 

00 

C 

0 

N 

C 0.240+ 

I 

N 

T 

R 

A 0.200+ 

T 

I 

0 

0.160+ 

0.120+ 

0.080+ 

0.040+ 

00 

0 00 

10 000 000 

0.000+ + + +- + + + + + + — i 

800. 900. 1000. 1100. 1200. 1300. 1400. 1500. 1600. 1700. 1800. 

TIME (LDT) 

TEST CASE 
P.67 

0.200+-— + + + + + + + + + 

0.180+ 

0.160+ 

000 01 

00 0 0 

000 

00 

000 

0.140+ 

c 

0 

N 

C 0.120+ 

00 

00 

A 0.100+ 

T 

I 

0 

N 

0.080+ 

P 

P 

M 

00 

0.060+ 00 

0.040+ 

00 

00 

00 

00 

00 

0.020+ 0 

0 

00 

10 0 

0.000+ + + + + + + — + + + + 

800. 900. 1000. 1100. 1200. 1300. 1400. 1500. 1600. 1700. 1800. 

TIME (LDT) 

EXAMPLE OF SINGCE CALCULATION 
P.68 

•**... 
P.69 

HATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR) 

HOUR 00 1 2 3 4 5 

• 10 

1 

11 

PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607. 

15029. 15373. 

PRESSURE 29.95 INCHES OF HG 

REACTIVITY 

EMISSIONS ETH FRACTION 0.03 7 OLE FRACTION 0.03 5 ALD2 FRACTION 0.05 2 

EMISSIONS FORM FRACTION 0.021 TOL FRACTION 0.089 XYL FRACTION 0.117 

EMISSIONS PAR FRACTION 0.56 4 NR FRACTION 0.08 5 

ALOFT ETH FRACTION 0.03 4 OLE FRACTION 0.02 0 ALD2 FRACTION 0.03 7 

ALOFT FORM FRACTION 0.07 0 TOL FRACTION 0.04 2 XYL FRACTION 0.02 6 

ALOFT PAR FRACTION 0.49 8 NR FRACTION 0.27 3 

N02/N0X 0.250 

D-5 
P.70 

EXAMPLE OF SINGLE CALCULATION 

TIME NMOC 

(LDT ) TOTAL 

800 

900 

1000 

1100 

1200 

1300 

1400 

1500 

1600 

1700 

1800 

0.80010 

0.42922 

0.27629 

0.20770 

0.16933 

0.14184 

0.12207 

0.11028 

0.10581 

0.10408 

0.10468 

NHOC/ 

NOX 

10.00125 

9.20272 

9.34275 

10.23478 

12.69081 

19.44312 

32.36849 

39.21800 

45.15876 

47.18596 

42.13735 

NOX 

TOTAL 

0.08000 

0.04664 

0.02957 

0.02029 

0.01334 

0.00729 

0.00377 

0.00281 

0.00234 

0.00221 

0.0024B 

N02 

FRACTION 

0.25000 

0.52956 

0.67070 

0.74582 

0.81436 

0.87057 

0.90964 

0.92456 

0.93231 

0.94540 

0.96803 

03 

(INSTANT) 

0.00000 

0.02159 

0.03988 

0.05704 

0.07892 

0.10678 

0.13198 

0.14755 

0.15965 

0.16583 

0.16826 

MAXIMUM ONE HOUR AVE 0 3 0.16730 CENTERED AT 1730. LDT 

D-6 
P.71 

0.200+ 

0.000+ + + + + + + + + + + 

800. 900. 1000. 1100. 1200. 1300. 1400. 1500. 1600. 1700. 1800. 

TIME (LDT) 

EXAMPLE OF SINGLE" CALCULATION 
P.72 

APPENDIX E 

EXAMPLE OF EKMA OPTION OUTPUT 

E-l 
P.73 

tmmttmmtmmttmmmtm 

OZONE ISOPLETH PLOTTING PACKAGE 

WITH OPTIONAL MECHANISMS 

OZIPM- 4 

MAY, 1989 

ttttmtnmtmmnmmtmmtt 

EzZ 
P.74 

EXAMPLE OF EKMA OPTION 

PHOTOLYTIC RATE CONSTANTS CALCULATED FOR 

TEST c m 

LATITUDE 38.629 

LONGITUDE 90.206 

TIME ZONE 6.0 

DATE 6 21 1988 

TIME ...k 800 TO 1800 LOCAL DAYLIGHT TIME 

DILUTION.DETERMINED FROM THE FOLLOWING 

INVERSION HEIGHTS INITIAL 250. FINAL 1700. 

TIMING START 800. STOP 1500. 

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR) 

TIME 800 900 1000 1100 1200 1300 1400 1500 

HEIGHT 250.0 503.1 821.2 1119.5 1340.2 1496.2 1610.8 1700.0 

TEMPERATURE (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 6 7 8 9 

10 11 

TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.0 

304.0 302.0 

RELATIVE HUMIDITY (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 6 7 8 9 

10 11 

RH (X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 30.0 30.0 30.0 

35.0 40.0 

E - 3 
P.75 

HATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR) 

HOUR '01234 0 5 

10 

1 

11 

PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607. 

15029. 15373. 

PRESSURE 29.95 INCHES OF HG 

REACTIVITY 

EMISSIONS ETH FRACTION 0.03 7 OLE FRACTION 0.03 5 ALD2 FRACTION 0.05 2 

EMISSIONS FORM FRACTION 0.02 1 TOL FRACTION 0.08 9 XYL FRACTION 0.11 7 

EMISSIONS PAR FRACTION 0.56 4 NR FRACTION 0.08 5 

ALOFT ETH FRACTION 0.03 4 OLE FRACTION 0.02 0 ALD2 FRACTION 0.03 7 

ALOFT FORM FRACTION 0.07 0 TOL FRACTION 0.04 2 XYL FRACTION 0.02 6 

ALOFT PAR FRACTION 0.49 8 NR FRACTION 0.27 3 

N02/N0X 0.250 

E-4 
P.76 

TRANSPORTED CONCENTRATIONS 

ALOFT OZONE 0.040 HYDROCARBON 0.030 NOX 0.002 PPM 

CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS) 

SPECIES HOUR 1 2 3 4 5 6 7 8 9 10 

11 

VOC FRACTION 0.099 0.08 1 0.079 0.055 0.034 0.024 0.02 3 0.018 0.018 0.02 2 

0.012 

NOX FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047 

0.024 

CO FRACTION 0.038 0.056 0.041 0.034 0.034 0.034 0.034 0.038 0.041 0.045 

0.060 

TRANSPORTED BIOGENIC CONCENTRATIONS 

SURFACE LAYER ISOP 0.000 APIN 0.000 

ALOFT ISOP 0.000 APIN 0.000 

THE FOLLOWING BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS 

(EXPRESSED AS BOND FRACTIONS) 

APIN ETH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500 

FORM FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000 

PAR FRACTION 6.000 NR FRACTION 0.000 

BIOGENIC EMISSIONS (IN UNITS OF PPM/HE) 

SPECIES HOUR 1 2 3 4 5 6 7 8 9 10 

11 

ISOP 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001 

0.001 

APIN 0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001 

0.001 

tE-5 
P.77 

EKMA CALCULATIONS ARE PERFORMED TO ESTIMATE 

SITE-SPECIFIC VOC CONTROL REQUIREMENTS 

BASE YEAR OZONE 0.15 0 PPM 

BASE YEAR NMOC/NOX 8.00 0 

ANTICIPATED CHANGE IN NOX -10.00 0 PERCENT 

FUTURE OZONE TRANSPORTED ALOFT 0.04 0 PPM 

* FUTURE NMOC TRANSPORTED ALOFT 0.02 4 PPMC . 

FUTURE NOX TRANSPORTED ALOFT 0.00 2 PPM 

EMISSION CREDITS HILL BE ALLOWED FOR CO 

i 

ANTICIPATED CHANGE IH CO -50.00 0 PERCENT 

FUTURE CO TRANSPORTED ALOFT 0.50 0 PPM 

FUTURE BIOGENIC EMISSIONS HILL BE SET FOR ISOP 

ANTICIPATED CHANGE IN ISOP 0.00 0 PERCENT 

FUTURE ISOP TRANSPORTED IN THE SURFACE LAYER 0.00 0 PPM 

FUTURE ISOP TRANSPORTED ALOFT 0.00 0 PPM 

FUTURE BIOGENIC EMISSIONS HILL BE SET FOR APIN 

ANTICIPATED CHANGE IN APIN 0.00 0 PERCENT 

FUTURE APIN TRANSPORTED IN THE SURFACE LAYER 0.00 0 PPM 

FUTURE APIN TRANSPORTED ALOFT 0.00 0 PPM 

FUTURE OZONE IN THE SURFACE LAYER 0.00 0 PPM 

FUTURE NMOC IN THE SURFACE LAYER 0.00 0 PPMC 

FUTURE NOX IN THE SURFACE LAYER 0.00 0 PPM 

E-6 

•- ' -
P.78 

1 

NMOC 

1.00000 

0.82720 

0.52096 

0.59581 

0.58844 

0.29422 

0,37878 

0.39410 

0.39799 

0.39844 

THE FOLLOWING SIMULATIONS HERE DONE. 

NOX 

0.12500 

0.10340 

0.06512 

• 0.07448 

0". 07356 

0.06620 

0.06620 

0.06620 

0.06620 

0.06620 

RATIO 

8.00000 

8.00000 

8.00001 

8.00000 

8.00000 

4.44445 

5.72179 

5.95323 

6.01198 

6.01879 

VOC CONTROL REQUIREMENT IS 

03 

0.18133 

0.17003 

0.14352 

0.15071 

0.15000 

0.09321 

0.11589 

0.11917 

0.11991 

.0.11999 

32.3 PERCENT 

TIME 

NOT MAX 

1730. 

1730. 

1730. 

NOT MAX 

NOT MAX 

1730. 

1730. 

1730. 

1730. 

E-7-
P.79 

APPENDIX F 

EXAMPLE OF BASE-CASE ISOPLETH OUTPUT 

F-1 
P.80 

tnmtuttutmmnttmttmtttn 

OZONE ISOPLETH PLOTTING PACKAGE 

HITH OPTIONAL MECHANISMS 

OZIPM- 4 

MAY, 1989 

ttnttmmtmttmmttttmttun 

Fr2. 
P.81 

EXAMPLE OF BASE CASE ISOPLETH 

PHOTOLYTIC RATE CONSTANTS CALCULATED FOR 

TEST CITY 

LATITUDE 38.629 

LONGITUDE 90.206 

TIME ZONE 6.0 

DATS 6 21 1988 

TIME 800 TO 1800 LOCAL DAYLIGHT TIME 

DILUTION. DETERMINED FROM THE FOLLOWING 

INVERSION HEIGHTS INITIAL 250. FINAL 1700. 

TIMING START 800. STOP 1500. 

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR) 

TIME 800 900 1000 1100 1200 1300 1400 1500 

HEIGHT 250.0 503.1 821.2 1119.5 1340.2 1496.2 1610.8 1700.0 

TEMPERATURE (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 6 7 8 9 

10 11 

TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305.0 

304.0 302.0 

RELATIVE HUMIDITY (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 6 7 8 9 

10 11 

RH (X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 30.0 30.0 30.0 

35.0 40.0 

F-3 
P.82 

HATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 2 3 4 5 

10 

1 

11 

PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607. 

15029. 15373. 

PRESSURE 29.95 INCHES OF HG 

REACTIVITY 

EMISSIONS ETH FRACTION 0.03 7 OLE FRACTION 0.03 5 ALD2 FRACTION 0.05 2 

EMISSIONS FORM FRACTION 0.02 1 TOL FRACTION 0.08 9 XYL FRACTION 0.11 7 

EMISSIONS PAR FRACTION 0.56 4 NR FRACTION 0.08 5 

ALOFT ETH FRACTION 0.03 4 OLE FRACTION 0.02 0 ALD2 FRACTION 0.03 7 

ALOFT FORM FRACTION 0.07 0 TOL FRACTION 0.04 2 XYL FRACTION 0.02 6 

ALOFT PAR FRACTION 0.49 8 NR FRACTION 0.27 3 

N02/N0X 0.250 

F-4 
P.83 

CO' 

tfjon 

mimtfWK o.oso w 

0 002 ?W 

^.m* o.oso -

0.040 

6 ' 

B106OW C0HC1»^10*

S 

o.ooo 

«•"* Ml ••*•* ^ 

mffiSSV!* ^S S o.ooo 

- *=s:» •mntf 

tfll o.ooi 
P.84 

THE FOLLOWING SIMULATIONS HERE DONE. 

NMOC 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 . 

0.00000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.40000 

0.40000 

0.40000 

0.40000 

NOX 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

RATIO 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

7.14286 

3.57143 

2.38095 

1.78571 

1.42857 

1.19048 

1.02041 

0.89286 

0.79365 

0.71429 

0.00000 

14.28572 

7.14286 

4.76191 

03 

6.19867E-02 

8.26974E-02 

4.70933E-02 

3.31751E-02 

2.65932E-02 

2.26974E-02 

1.99119E-02 

1.78783E-02 

1.63376E-02 

1.50636E-02 

1.40032E-02 

6.20564E-02 

1.05297E-01 

9.43855E-02 

5.57804E-02 

3.95178E-02 

3.08421E-02 

2.52848E-02 

2.17718E-02 

1.916028-02 

1.71695E-02 

1.56914E-02 

6.00081E-02 

1.18297E-01 

1.30707E-01 

9.95114E-02 

F-6 
P.85 

-

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

* 0.40000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000._ 

0.60000 

0.60000 

0.60000 

0.60000 

0.80000 

0,80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

F - 7 

3.57143 

2.85714 

2.38095 

2.04082 

1.78571 

1.58730 

1.42857 

0.00000 

21.42857 

10.71429 

7.14286 

5.35714 

4.28572 

3.57143 

3.06122 

2.67857 

2.38095 

2.14286 

0.00000 

28.57143 

14.28572 

9.52381 

7.14286 

5.71429 

4.76191 

4.08163 

3.57143 

6.46477E-02 

4.68295E-02 

3.61432E-02 

2.93161E-02 

2.46876E-02 

2.13950E-02 

1.89471E-02 

5.82304E-02 

1.25606E-01 

1.48342E-01 

1.47483E-01 

1.05377E-01 

7.32448E-02 

5.43256E-02 

4.25025E-02 

3.43116E-02 

2.85593E-02 

2.42927E-02 

5.69717E-02 

1.28725E-01 

1.59763E-01 

1.70739E-01 

L57060E-01 

1.11763E-01 

8.17086E-02 j 

i 

6.23803E-02 

4.90160E-02 
P.86 

0.80000 

0.80000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.40000 

1.40000 

1.40000 

1.40000 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

3.17460 

2.85714 

0.00000 

35.71428 

17.85713 

11.90476 

8.92857 

7.14286 

5.95238 

5.10204 

4.46429 

3.96825 

3.57143 

0.00000 

42.85713 

21.42856 

14.28571 

10.71428 

8.57143 

7.14286 

6.12245 

5.35714 

4.76190 

4.28571 

0.00000 

49.99998 

24.99998 

16.66666 

3.95948E-02 

3.27368E-02 

5.60606E-02 

1.29388E-01 

1.66818E-01 

1.85116E-01 

1.88138E-01 

1.61823'E-01 

1.18390E-01 

8.98018E-02 

7.01978E-02 

5.58351E-02 

4.52679E-02 

5.53239E-02 

1.28923E-01 

1.70819E-01 

1.94747E-01 

2:05820E-01 

2.00852E-01 

1.64852E-01 

1.25300E-01 

9.76331E-02 

7.77631E-02 

6.25198E-02 

5.47609E-02 

1.27696E-01 

1.72843E-01 

2.01083E-01 

F-8 
P.87 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.80000 

1.80000 

i.aoooo 

1.80000 

1.80000 

1.80000 

1.80000 

1.80000 

1.80000 

1.80000 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

12.50000 

10.00000 

8.33333 

7.14286 

6.25000 

5.55555 

5.00000 

0.00000 

57.14287 

28.57143 

19.04762 

14.28572 

11.42857 

9.52381 

8.16327 

7.14286 

6.34921 

5.71429 

0.00000 

64.28571 

32.14285 

21.42857 

16.07143 

12.85715 

10.71429 

9.18367 

8.03572 

7.14286 

2.17370E-01 

2.22733E-01 

2.09372E-01 

1.68540E-01 

1.32008E-01 

1.05273E-01 

8.51101E-02 

5.42701E-02 

1.26161E-01 

1.73300E-01 

2.05178E-01 

2.25630E-01 

2.36951E-01 

2.36352E-01 

2.13872K-01 

1.72655E-01 

1.38444E-01 

1.12470E-01 

5.38590E-02 

1.24793E-01 

1.72898E-01 

2.07516E-01 

2.31264E-01 

2.46524E-01 

2.53611E-01 

2.47534E-01 

2.17375E-01 

1.76680E-01 

F:9 
P.88 

1.80000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 -

2.00000 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

6.42857 

0.00000 

71.42856 

35.71428 

23.80952 

17.85713 

14.28572 

11.90476 

10.20408 

8.92857 

7.93651 

7.14286 

1.44204E-01 

5.34188E-02 

1.23546E-01 

1.72080E-01 

2.08454E-01 

2.35256E-01 

2.53984E-01 

2.65070E-01 

2.67808E-01 

2.54963E-01 

2.19327E-01 

1.81379E-01 

F'-lu 
T— + + + + + + + + + 

0.280+ 

P.89 

0.240+ 

++ 

++ 

++ 

++ 

+++ 

0.200+ 

N 

0 

X 0.160+ 

P 

P 

H 

+++ 

++ 

+++ 

+++ 

+++• 

+++ 

« + 

+++ 

+++ 

++ 

++ 

++ 

+++ 

+++ 

0.120+ 

0.080+ 

0.040+ 

++ 

+++ 

+++ 

+++ 

++ 

+ 

+ 

+ 

T+ 

++++++++++ 

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++I 

0.000+ + + + +-

0.000 0.20 0.40 0.60 0.8 

+ + — 

1.00 1.20 

NMOC (PPMC) 

..+ + + + 

1.40 1.60 1.80 2.C 

EXAMPLE OF BASS CASS ISOPLETH 

THE 03 LINES ARE 0.15000 F-ll 
P.90 

— X 

O 

</5 

O 

IO 

<x 

CD 

cr 

X 

82*0 *2*0 02*0 9I" 0 21*0 80*0 

(Udd) XON 

*0* 0 oo-cP 

F-12 
P.91 

APPENDIX G 

£XAMPLE OF FUTURE CASE ISOPLETH OUTPUT 

G-1 
P.92 

************************************* 

OZONE ISOPLETH PLOTTING PACKAGE 

HITH OPTIONAL MECHANISMS 

OZIPM- 4 

MAY, 1989 

************************************* 

6-2 
EXAMPLE OF FOTURE CASE ISOPLETH 

PHOTOLYTIC RATE CONSTANTS CALCULATED FOR 

TEST CITY 

LATITUDE 38.629 

LONGITUDE 90.206 

TIME ZONE 6.0 

DATE 6 21 1988 

TIME 800 TO 1800 LOCAL DAYLIGHT TIME 

DILUTION DETERMINED FROM THE FOLLOWING 

INVERSION HEIGHTS INITIAL 250. FINAL 1700. 

TIMING START 800. STOP 1500. 

MIXING HEIGHTS (AT THE BEGINNING OF EACH HOUR) 

TIME 800 900 1000 1100 1200 1300 1400 1500 

HEIGHT 250.0 503.1 821.2 1119.5 1340.2 1496.2 1610.8 1700.0 

TEMPERATURE (AT THE BEGINNING OF EACH HOUR) 

HOUR 0 1 

10 11 

2 3 4 5 7 8 

TEMP 294.0 296.0 299.0 301.0 304.0 305.0 307.0 308.0 306.0 305. C 

304.0 302.0 

REUTIVE HUMIDITY (AT THE BEGINNING OF EACH HOUR) 

0 

10 

1 

11 

(X) 80.0 75.0 50.0 45.0 40.0 35.0 30.0 

35.0 40.0 

7 8 9 

30.0 30.0 30 

'6-3 
P.94 

HATER CONCENTRATIONS (AT THE BEGINNING OF EACH HOUR) 

HOUR 7 8 

10 11 

PPM 19333. 20417. 16210. 16349. 17176. 15875. 15159. 15989. 14366. 13607. 

15.029. 15373. 

PRESSURE 29.95 INCHES OF HG 

REACTIVITY 

EMISSIONS BTH FRACTION 0.03 7 OLE FRACTION 0.03 5 ALD2 FRACTION 0.05 2 

EMISSIONS FORM FRACTION 0.02 1 TOL FRACTION 0.08 9 XYL FRACTION 0.11 7 

EMISSIONS PAR FRACTION 0.56 4 NR FRACTION 0.08 5 

ALOFT ETH FRACTION 0.03 4 OLE FRACTION 0.02 0 ALD2 FRACTION 0.03 7 

ALOFT FORM FRACTION 0.07 0 TOL FRACTION 0.04 2 XYL FRACTION 0.02 6 

ALOFT PAR FRACTION 0.49 8 NR FRACTION 0.27 3 

N02/N0X 0.250 

G-4 
TRANSPORTED CONCENTRATIONS 

ALOFT OZONE 0.04 0 HYDROCARBON 0.02 4 NOX 0.00 2 PPM 

CONTINUOUS EMISSIONS (EXPRESSED AS FRACTION OF THE INITIAL PRECURSORS) 

SPECIES HOUR 1 2 3 4 5 6 7- 8 9 10 

11 

VOC FRACTION 0.099 0.081 0.079 0.055 0.034 0.024 0.023 0.018 0.018 0.022 

0.012 

NOX FRACTION 0.215 0.163 0.149 0.109 0.073 0.050 0.051 0.042 0.038 0.047 

0.024 

CO FRACTION 0.019 0.028 0.021 0.017 0.017 0.017 0.017 0.019 0.021 0.023 

O.03O 

TRANSPORTED BIOGENIC CONCENTRATIONS 

SURFACE LAYER ISOP 0.000 APIN 0.000 

ALOFT ISOP 0.00 0 APIN 0.00 0 

THE FOLLOWING BIOGENIC SPECIES ARE TREATED AS HYDROCARBONS 

(EXPRESSED AS BOND FRACTIONS) 

APIN BTH FRACTION 0.000 OLE FRACTION 0.500 ALD2 FRACTION 1.500 

FORM FRACTION 0.000 TOL FRACTION 0.000 XYL FRACTION 0.000 

PAR FRACTION 6.000 NR FRACTION 0.000 

BIOGENIC EMISSIONS (IN UNITS OF PPM/HR) 

SPECIBS HOUR 1 2 3 4 5 6 7 8 9 10 

11 

ISOP 

APIN 

0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.002 0.001 0.001 

0.001 

0.000 0.000 0.000 0.000 0.001 0.001 0.002 0.001 0.001 0.001 

0.001 

G-5 
THE FOLLOHING SIMULATIONS HERE DONE. 

NMOC 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.-20000 

0.20000 

0.20000 

0.20000 

0.20000 

0.40000 

0.40000 

0.40000 

NOX 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

RATIO 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

0.00000 

7.14286 

3.57143 

2.38095 

1.78571 

1.42857 

1.19048 

1.02041 

0.89286 

0.79365 

0.71429 

0.00000 

14.28572 

7.14286 

03 

6.14826E-02 

7.91059E-02 

4.40069E-02 

3.16574E-02 

2.57113E-02 

2.20918E-02 

1.95288E-02 

1.76081E-02 

1.61134E-02 

1.48988E-02 

1.38806E-02 

6.19389E-02 

1.036UE-01 

8.86761E-02 

5.26854E-02 

3.76923E-02 

2.96138E-02 

2.45393E-02 

2.U628E-02 

1.87226E-02 

1.68443E-02 

1.54300E-02 

5.98908E-02 

1.17304E-01 

1.28274E-01 

G--6 
P.97 

. 

i 

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

0.40000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.60000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.80000 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800-

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

C-y 

4.76191 

3.57143 

2.85714 

2.38095 

2.04082 

1.78571 

1.58730 

1.42857 

0.00000 

21.42857 

10.71429 

7.14286 

5.35714 

4.28572 

3.57143 

3.06122 

2.67857 

2.38095 

2.14286 

0.00000 

28.57143 

14.28572 

9.52381 

7.14286 

5.71429 

4.76191 

4.08163 

3.57143 

_ p.17460 

9.42453E-02 

6.14254E-02 

4.47667E-02 

3.47616E-02 

2.82650E-02 

2.39419E-02 

2.08009E-02 

1.84733E-02 

5.82385E-02 

1.24823E-01 

1.46950E-01 

1.44034E-01 

1.00593E-01 

6.99520E-02 

5.23176E-02 

4.06481E-02 

3.28991E-02 

2.76108E-02 

2.35838E-02 

5.69435E-02 

1.28389E-01 

1.58729E-01 

1.68927E-01 

1.52706E-01 

1.07549E-01 

7.86303E-02 

6.00352E-02 

4.71128E-02 

3.84468E-02 

--
P.98 

0.80000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.00000 

1.20000-

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.20000 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

G"T 8 

2.85714 

0.00000 

35.71428 

17.85713 

11.90476 

8.92857 

7.14286 

5.95238 

5.10204 

4.46429 

3.96825 

3.57143 

0.00000 

42.85713 

21.42856 

14.28571 

10.71428 

8.57143 

7.14286 

6.12245 

5.35714 

4.76190 

4.28571 

0.00000 

49.99998 

24.99998 

16.66666 

12.50000 

10.00000 

3.19004E-02 

5.59918E-02 

1.29246E-01 

1.66015E-01 

1.83798E-01 

1.85734E-01 

1.56784E-01 

1.14490E-01 

8.64215E-02 

6.76017E-02 

5.41054E-02 

4.41031E-02 

5.52917E-02 

1.28685E-01 

1.70359E-01 

1.93758E-01 

2.04307E-01 

1.98262E-01 

1.59938E-01 

1.21334E-01 

9.46140E-02 

7.52475E-02 

6.08634E-02 

5.47083E-02 

1.27625E-01 

1.72426E-01 

2.00360E-01 

2.16305E-01 

2.20914E-01 
P.99 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

0.02800 

0.05600 

0.08400 

0.U200 

0.14000 

0.16800 

1.40000 

1.40000 

1.40000 

1.40000 

1.40000 

1.60000 

1.60000 

- 1.60000 

1.60000 

1.60000 

1.60000 

1.60000 

1.60000 ' 

1.60000 

1.60000 

1.60000 

1.80000 

i.aoooo 

1.80000 

1.80000 

1.80000 

1.80000 

1.80000 

1.80000 

i.aoooo 

i.aoooo 

i.aoooo 

2.00000 

.33333 2.05908E-01 

1.63916S-01 7.14266 

6.25000 

5.55555 

5.00000 

0.00000 

57.14287 

28.57143 

19.04762 

14.26572 

11.42857 

0.19600 

0.22400 

0.25200 

0.26000 

0.00000 

0.02600 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

0.28000 

0.00000 

1.282581-01 

1.022681-01 

8.267091-0* \ 

5.42342E-02 

1.260891-01 

1.130611-01 

2.04639E-01 

2.248471-01 

2.354861-01 

9.52381 ^44661-01 

16327 >- 10096 *' 0 1 

U4286 I."** " 

1.347721-01 

8 

6.34921 

5.11429 

0.00000 

64.28571 

32.14285 

21.42857 

16.07143 

12.85715 

10.11429 

9.18367 

8.03572 

7.14286 

6.42857 

0.00000 

1.092421-01 

5.380591-02 

1.246951-01 

1.72718E-01 

2.07099V01 

2.301211-01 

2.456481-01 

2.51889E-01 

2.445921-01 

2.125571-01 

1.728101-01 

1.U4521-01 

5.341951-02 

ra 
P.1 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

2.00000 

0.02800 

0.05600 

0.08400 

0.11200 

0.14000 

0.16800 

0.19600 

0.22400 

0.25200 

•0.28000 

71.42856 

35.71428 

23.80952 

17.85713 

14.28572 

11.90476 

10.20408 

8.92857 

7.93651 

7.14286 

1.23649E-01 

1.71864S-01 

2.08105E-01 

2.34744K-01 

2.53122E-01 

2.64125E-01 

2.66015E-01 

2.51539E-01 

2.15050E-01 

1.77986E-01 

G-10 
u. 

— 

+ 

1 

1 

0.260+ 

1 

1 

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1 

1 

0.240+ 

1 

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1 

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TECHNICAL REPORT DATA 

(Please read Instructions on the reverse before completing) 

1. REPORT NO. 3. RECIPIENT'S ACCESSION NO. 

4. TITLE AND SUBTITLE 

User's Manual for OZIPM-4 (Ozone Isopleth Plotting 

with Optional Mechanisms/version 4): Volume 1 

S. REPORT OATE 

6. PERFORMING ORGANIZATION COOE 

7. AUTHOR(S) 8. PERFORMING ORGANIZATION REPORT NO. 

EPA-450/4-89-009a 

9. PERFORMING ORGANIZATION NAME AND AOORESS 

U. S. Environmental Protection Agency 

Office of Air Quality Planning and Standards 

Research Triangle Park, N. C. 27711 

10. PROGRAM ELEMENT NO. 

11. CONTRACT/GRANT NO. 

12. SPONSORING AGENCY NAME ANO AOORESS 13. TYPE OF REPORT ANO PERIOD COVERED 

Final 

14. SPONSORING AGENCY COOE 

15. SUPPLEMENTARY NOTES 

EPA Contact: Keith Baugues 

16. ABSTRACT 

This document describes each of the options in the 0ZIPM4 program and how to 

develop the input file needed to run the program. 

17. KEY WORDS ANO DOCUMENT ANALYSIS 

DESCRIPTORS b.lOENTIFIERS/OPEN ENDED TERMS C. COSATI Field/Group 

Ozone 

Photochemical modeling 

VOC control strategies 

18. DISTRIBUTION STATEMENT 

Unlimited 

EPA Form 2220-1 (R«». 4-77) PREVIOU S EDITIO N IS OBSOLET E 

19. SECURITY CLASS (This Report) 

fel^TrVceAs 

2 1 . NO. OF PAGES 

202 

2u:SECCmTTY CCASS (This page) 

Unclassified 

22. PRICE