United Slates
Environmental Protection
Agency
Office of Air Quality
Planning And Standards
Research Triangle Paik. NC 27711
EPA-450/4-91-027
October 1991
AIR
VOLATILE ORGANIC COMPOUND
(VOQ/PARTICULATE MATTER (PM)
SPECIATION DATA SYSTEM USER'S
MANUAL, VERSION 1.4
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EPA-450/2-91-027
October 1991
VOLATILE ORGANIC COMPOUND (VOC)/
PARTICULATE MATTER (PM) SPECIATION DATA
SYSTEM USER'S MANUAL, VERSION 1.4
By
Susan K. Lynch
Radian Corporation
Research Triangle Park, North Carolina
Contract Number 68-00-0125
EPA Project Officer: Anne A. Pope
U. S. ENVIRONMENTAL PROTECTION AGENCY
Office Of Air and Radiation
Office Of Air Quality Planning And Standards
Research Triangle Park, North Carolina 27711
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This report has been reviewed by the Office of Air Quality Planning
and Standards, U. S. Environmental Protection Agency, and has been
approved for publication. Mention of trade names or commercial
products does not constitute endorsement or recommendation for use.
EPA 450/4-91-027
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ABSTRACT
The U. S. Environmental Protection Agency (EPA) has several ongoing activities In which volatile
organic compound (VOC) and paniculate matter (PM) speciatlon profiles from a large number of source
categories are utilized. These activities Include the preparation of air toxics emission inventories,
receptor modeling, acid precipitation studies, and ozone attainment strategy development
Over the past ten years, several projects have been conducted that have lead to the
development of the current VOC/PM Air Emissions Species Manual. In 1980, EPA published the
•Volatile Organic Compound (VOC) Species Data Manual, Second Edition- (EPA-450/4*(H)15) which
provided VOC species profiles for some emission source categories. In 1985, EPA published the
•Receptor Model Source Composition Library- (EPA-450/445/002) which contained paniculate matter
(PM) species profiles for several source categories. More recently, EPA published the 'Air Emission
Species Manual - Volume I. Volatile Organic Compound (VOC) Species Profiles' (EPA-450/2-88403a)
and the 'Air Emissions Species Manual - Volume II, Paniculate Matter Species Profiles' (EPA-450/2-88-
003b). These documents represent expansions of the 1980 and 1985 VOC and PM species profile
documents. In 1989 and 1990 EPA updated the VOC and PM profile data bases by adding in new
profiles and making necessary revisions to existing proflea. These updates are contained In the
document 'Addendum to the Air Emissions Species Manual' (EPA-450/2-88403C). The last published
reports on all VOC and PM profiles were:
Air Emissions Species Manual - Volume I. Volatle Organic Compounds Species Profiles
Second Edition (EPA-450/2-90-OOla), and
Air Emissions Species Manual - Volume II, Paniculate Matter Species Profiles Second
Edition (EPA-450/2-90-001b).
The current system has about 700 chemical spedatlon profiles for various stationary point and
area and mobile source categories. The number of profiles In the system has grown to the point where
the production of a hard copy report of the data base to a very cumbersome and time-consuming task.
The profiles are currently avalable only In a computerized data base format that can be distributed on
PC diskettes or download from the Clearing House for Inventory and Emission Factors (CHIEF) bulletin
board system. Hard copy reports of the hundreds of profiles wll not be generated or distributed by
EPA.
The objectives of this document are to provide a complete description of the contents and use
of the diskette-only version of the Air Emissions Species Manual, hereafter known as the VOC/PM
Speciatlon Data System (SPECIATE), and to serve as the overall system Usefs Guide. The type,
number, and Intended uses of the VOC/PM speciatlon profiles contained In the system are summarized
and thorough, step^y-step specifications are given of the processes needed to Install, access, and use
the PC based system.
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h/
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TABLE OF CONTENTS
Abstract ;ii
Ust of Tables vii
Ust of Figures vlii
Executive Summary ix
1.0 Introduction 1.1
1.1 Background 1-1
1.2 Speclatlon Data System and User's Guide M
1.3 Summary of Changes from Previous Version 1-5
1.4 References ......... 1 •£
2.0 Speclation Data System-Species Profile Format and Application 2-1
2.1 VOC Speciatlon Data System 2-1
2.1.1 Profile Format 2-1
2.1.2 Limitations of Profile Data 2-4
2.1.3 Profile Applications 2-5
2.1.4 List of Source Categories with VOC Profiles 2-6
2.2 PM Speciation Data System 2-6
2.2.1 Profile Format „ 2-6
2.2.2 Limitations of Profile Data 2-13
2.2.3 Profile Applications. 2-15
2.2.4 List of Source Categories with PM Profiles 2-16
2.3 References 2-18
3.0 Speclatlon Data System User's Guide 3-1
3.1 Introduction , 3.1
3.2 Getting Started 3.1
3.2.1 System Requirements 3-1
3.2.2 Enclosures Provided 3.4
3.2.3 Installing the System 3.4
3.2.4 First-time Execution 3.5
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TABLE OF CONTENTS
Page
3.3 System Overview 3-6
3.3.1 Control Menus 3^
3.3.2 Search Criteria Screens 3-8
3.3.3 Scrolling Data Display Screens 3-10
3.3.4 Data Entry (Modify) Screens 3-10
3.4 System Features 3-12
3.4.1 Speciated Profiles „ 3-15
3.4.2 AIRS Emission Factors 3-21
3.4.3 Species Information 3-23
3.5 UtHlty Functions 3-26
3.5.1 Date Stamp 3-26
3.5.2 Distributed Backups 3-26
3.5.3 Print Manual 3-28
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LIST OF TABLES
Table No. Page
2-1 Sample VOC Profile 2-2
2-2 List of Major VOC Profile Source Categories 2-7
2-3 Sample PM Profile 2-8
2-4 List of Major PM Profile Source Categories 2-17
3-1 Definition of Terms in User's Guide 3-2
vll
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UST OF FIGURES
Page
Figure
3.1 Control Menu Example [[[ 3"
3 9
3-2 Search Criteria Screen Example [[[
3-3 Scrolling Data Selection Screen Example [[[ 3'1 1
3.4 Data Entry Screen Example [[[ 3"1 1
« 13
3.5 Program Tide Screen [[[
3-13
3-6 Main Menu Screen [[[
3-14
3-7 Task Menu [[[
3-16
3-8 Output Menu [[[
3.9 Profile Selection Using Partial Match of Species Name ......................................... 3'16
3-10 Species Enumeration Screen Resulting from Figure 3-9 ........................................ 3'17
3-17
3-11 Profile Enumeration Screen [[[
3-12 Profile Enumeration Screen - Output Selection [[[ 3-19
3-19
3-13 Profile Menu Screen [[[
3-14 Profile Speciatton Screen [[[
3-15 Profile SCO Assignment Screen [[[ M0
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EXECUTIVE SUMMARY
The U. S. Environmental Protection Agency (EPA) has several activities that require speclated
paniculate matter (PM) or volatile organic compound (VOC) profiles from several source categories.
Some of these activities are preparation of air toxics and acid precipitation emission Inventories, acid
precipitation modeling studies, receptor modeling, and ozone attainment strategy development. In an
effort to update the available speciated PM profile data base, EPA conducted studies to update the
"Receptor Model Source Composition Library" (EPA-450/4-85-002) and produced a revision entitled 'Air
Emissions Species Manual • Volume II, Paniculate Matter Species Profiles' (EPA-450/2-88-003b).
Similarly for VOC emissions. EPA has performed studies to revise the 'Volatile Organic Compound
Species Data Manual - Second Edition* (EPA-450/4-80-015) and provide and updated version in the 'Air
Emissions Species Manual - Volume I, Volatile Organic Compound Species Profiles' (EPA-450/2-88-
003a). The Air Emissions Species Manual (Volume I and II) was updated by the document 'Addendum
to the Air Emissions Species Manual' (EPA-450/2-88-003c). The update took the form of adding In new
PM and VOC profiles to the speciatlon data base and making revisions to several existing VOC profiles.
More recently in early 1990, EPA produced a second edition of the complete Air Emissions
Species Manual. This second edition was developed by combining the previous complete Manual (EPA-
450/2-88-003a,b) with the 'Addendum' document (EPA-450/2-88-003C). The complete second edition
VOC and PM Manual has the EPA number EPA-450/2-90-001a.b.
The VOC/PM Speciatlon Data System (SPECIATE) contains about 700 total profiles (VOC and
PM combined). A wide variety of industrial and non-industrial (e.g., road dust, natural sources) source
categories are addressed by the profiles. There are 363 PM profiles representing 23 overall source
categories. Each PM profile In the system contains the following information.
• Profile name
• Profile number
• Profile data quality
Control device Identification
• Reference(s)
• Data source
Source Classification Code (SCC)
• Mass fraction data
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Species Identification: species identified by Chemical Abstract System (CAS) number.
species number, and species name or species synonym
Composition data In weight percent for four size ranges: 0-2.5 um. 2.5-10 um. 0-10 um.
and total participate measured
Uncertainty associated with composition data for four size ranges: 0-2.5 um, 2.5-10 um,
0-10 um, and total paniculate measured
• Date
Currently, there are about 339 VOC profiles contained in the data base system. These profiles
span approximately 31 industrial and non-industrial source categories. Each VOC profile contains the
following Information.
• Profile name
Profile number
• Proffle data quality
• Control device Identification
• Reference^)
• Data source
Source Classification Code (SCC)
Chemical species identified by: Storage and Retrieval of Aerometric Data (SAROAD)
code, Chemical Abstract System (CAS) number, species name or species synonym,
molecular weight, weight percent
Date
A pollutant synonym search function has been added to the SPECIATE System during the 1991
update. Chemical synonyms were developed for as many SPECIATE pollutants as possible using
existing data in RTECS (Registry of Toxic Effects of Chemical Substances). A chemical synonym
computer file was created to allow the user to search and locate a specific pollutant by more than one
name. If necessary. Up to five chemical synonyms have been retained for each pollutant, where
applicable.
In addition to the VOC/PM profiles based on some level of test data, this data base also
contains VOC/PM profile assignments for all SCO's In the National Emissions Data System (NEDS) and
applicable NEDS area source codes and additional area source codes used In the National Acid
Precipitation Assessment Program (NAPAP). The user should note that NEDS Is currently being
Incorporated Into the Aerometric Information Retrieval System (AIRS). Therefore. NEDS wBI be referred
to hereafter as AIRS. Ideally, a profile would be needed to represent each one of these categories.
However, the number of categories to be characterized Is much larger than the avaBaWe profiles.
Therefore, profile assignments that Involve linking a VOC profile to a source category that does not have
an original profile assignment have been developed using engineering judgement
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Source category profile assignments are especially important in activities such as preparation of
air toxics and acid precipitation emission Inventories and acid precipitation modeling studies. For
several SCO's, profile assignments using engineering judgement were not possible; however, in such
cases. Industry-specific average profiles were developed. These proffles were developed from original
profiles representing other SCO's within the same industry group. The Industry-specific average profiles
are intended for use only if there is no other information available. In addition, 'zero' profiles, which is
an overall average based on all the VOC and PM profiles in the data base, was developed. These
profiles are intended for use only as default profiles, to represent those SCO's characterized by 'zero* or
•negligible' VOC and PM emission factors.
After producing the second edition of the Air Emissions Species Manual. It became dear to EPA
that It would be Impractical to continue publishing a hard copy version of the speclatton profiles data
base. The total number of profiles had become very large and would only get larger. Producing and
distributing the hard copy report version was very time consuming and expensive. The nearly 1500
page document was also extremely cumbersome to use. For these reasons, EPA decided to only
distribute the system in the future in an electronic form that Is personal computer (PC) based. The
speclatlon data base will continue to be expanded and made available to users via diskettes or
downloaded from the CHIEF bulletin board system. The system will be known as the VOC/PM
Speclatlon Data System (SPECIATE).
This document Is designed to present the diskette-only version of the data base and serve as
the user's guide for the system. This user's guide describes what chemical speclatlon profiles are, what
the data base contains, what pollutants and sources are covered, how profiles can be applied, and how
to install and operate the computerized data base system. Under the new system, all users will need a
copy of the SPECIATE system and this manual In order to fully use all of the profiles previously
published In the old hard copy reports of the Air Emissions Species Manual. As required, this user's
guide will be revised to incorporate new Information or changes In the data system.
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SECTION 1.0
INTRODUCTION
The general purpose of this document Is to serve as a complete user's guide for the U. S.
Environmental Protection Agency (EPA) informational data base system known as the Volatile Organic
Compound (VOQ/Partlculate Matter (PM) Speclatlon Data System (SPECIATE). The VOC/PM
SPECIATE System represents the current computerized version of EPA's Air Emissions Species Manual.
The Species Manual has been transformed Into a completely electronic computerized data base system
and all future releases of the species profiles will be in a form compatible with a personal computer (PC)
data base management system. This user's guide summarizes the contents of the data base and dearly
Instructs the user in how to install and operate the system. This section of the document provides a
general background description of how the VOC/PM speciation profiles were developed (Section 1.1)
and gives an explanation of the organization and use of this document as the SPECIATE user's guide
(Section 1.2).
1.1 BACKGROUND
The U. S. EPA has several ongoing activities that require spedated PM and VOC profiles from
several source categories. Some of these activities Indude receptor modeling, preparation of acid
precipitation and air toxics emission Inventories, acid precipitation modeling studies, and ozone strategy
development
As part of an effort to update the available spedated VOC and PM profile data bases. EPA has
conducted several studies to update the Volatle Organic Compound Species Data Manual - Second
Edition' (EPA-450/4-60-015) and the 'Receptor Model Source Composition Library- (EPA-450/4-85-002).
These updates produced two new species profile documents entitled 'Air Emissions Species Manual -
Volume I, Volatle Organic Compound Species Profiles11 (EPA-450/2-88-003a) and 'Air Emissions Species
Manual - Volume II. Paniculate Matter Species Profiles' (EPA-450/?,88-003b).
The production of the original Volume I of the Air Emissions Species Manual (EPA-450/2-88-
003a) for VOC was based primarfy on the 1980 VOC Data Manual (EPA-450/4-80-015). a field sampling
program, and limited literature data. Revision of the 1980 VOC Data Manual consisted of identifying
poor quality and/or outdated profiles and replacing them with new VOC profiles. Profiles for which there
were no replacements were retained In the data base even If the profiles were of low data quality. In
cases where there were several profiles representing a given source category, the most general profle
with the highest quality level was selected. The profles extracted from the 1980 VOC Data Manual were
Included In the revised manual without any changes except revisions made to data quality Indicators for
pure solvent/product profles. The profles from the 1980 VOC Data Manual are Identified by profile
numbers ranging from 0001 through 0333.
1-1
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Several new VOC profiles were developed as a result of literature search efforts that focused on
revising the poor quality and/or outdated VOC profiles In the 1980 VOC Data Manual, and filling the
existing data gaps primarily in the air toxics area. The key sources of Information used included a study
conducted for the California Air Resources Board source assessment and background Information
documents, Section 114 responses and trip reports from several standard development activities, and
work conducted by EPA's Atmospheric Science Research Laboratory. In addition, work performed
during the Northeast Corridor Regional Modeling Project (NECRMP), work conducted under the National
Acid Precipitation Assessment Program (NAPAP). data obtained from Environment Canada, and data
obtained from States were reviewed.
In addition to the profiles developed from existing data, five new VOC profiles were developed
from original data that resulted from a VOC speciatlon test program (see Appendix G of EPA-450/2-90-
001 a for details). These profiles represent the following source categories: gasoline marketing.
degreaslng, do/cleaning, autobody repair, and graphic arts-printing.
The Air Emissions Species Manual was also updated by the document 'Addendum to the Air
Emissions Species Manual* (EPA-450/2-88-403C). In the 'Addendum1 document, 158 new PM profiles,
spanning 14 different source categories, were added to the PM speciatlon data base, eight new VOC
profiles were added for the ofl production source category, and minor revisions were made to three
existing VOC profiles for unleaded gasoline vehicles. The eight additions reflect Information on oi wells
and oB field operations that EPA obtained from the Tulsa City-County Health Department. Tulsa recently
conducted a sampling and analysis program to quantify emissions of 30 organic compounds from six
different types of oB field operations. The Tulsa data were submitted to EPA and profiles were
developed according to the protocols and procedures specified In the VOC Air Emissions Species
Manual (EPA-450/2-88-033a). The original Tulsa sampling results can be obtained from the report 'OD
Reid Emissions of Volatile Organic Compounds' (EPA-450/2-89-007). The VOC profiles added to the
data base by the Tulsa data are numbered 1205 to 1212.
The revisions to the 1988 VOC data base Involved moble sources profles. Minor revisions were
made to the VOC profles for light-duty gasoline vehicles to reflect corrections necessary for compounds
that coelute on the gas chromatography analyses. The specific VOC profles affected by the revisions
are 1101,1203. and 1204. The primary revisions were to the benzene/cydohexane and
propane/propene splits. In 1991, jet turbine engine profles were added to the VOC data base. The
15 new profles Include spedated data for six different engines burning various fuels at specific and
combined power settings.
The PM update was performed by contacting researchers working In the areas of PM species
profile development and source receptor modeling. These researchers were questioned regarding the
avalabiity of PM species profile data that were not already contained In the Source Composition Library
or the Air Emissions Species Manual. New species profiles were developed from data submitted by the
1-2
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researchers for a variety of source categories. The new profiles were developed according to the
protocols and procedures specified In the PM Air Emissions Species Manual (EPA-450/2-8d-CC3b).
In early 1990, EPA released a second edition of both the VOC and PM portions of the Air
Emissions Species Manual (EPA-450/2-90-OOia,b). This second edition was developed by combining
data from the prior edition. EPA-450/2-B8-003a.b, with relevant VOC and PM updates contained In the
'Addendum* document The resulting manual contained over 680 total VOC and PM speciatton profiles,
with the spilt being roughly 363 PM and 324 VOC. The VOC portion of the manual provides profiles for
a wide range of source types spanning 30 Industrial and non-industrial source categories.
Approximately 23 source categories are represented by the PM profiles. The second edition of the Air
Emissions Species manual was made available to users in both a hard copy report format and on PC
diskettes.
In developing both the VOC and PM profiles, several conventions or protocols have been
followed. One such convention Involved the development of composite profiles. In several Instances for
VOC and PM, multiple Individual profiles would be available for a given source type or source category.
In these cases, a composite profile would be developed that represented the average or weighted
average of the Individual profile data points. Both the Individual data and the composite are provided
and the user has the option to apply the specific data If they have the source well characterized or use
the composite if the subject source is a little less well defined.
Second, the activities where VOC/PM species profiles are applied may employ source
classification codes (SCO's) for representing point sources and the Aerometric Information Retrieval
System (AIRS) area source codes for representing area sources. Ideally, each source category/source
code would be characterized by an appropriate VOC/PM profile. Since there are many fewer species
profiles than source categories, a VOC/PM profile for one category Is assigned to other categories that
are judged to be slmiar to the source category(les) having an original profile. The speciatlon data base
contains VOC/PM profile assignments for all SCO's and applicable AIRS area source codes. In addition,
profile assignments are provided for additional area source codes used In the NAPAP efforts. In cases
where there were more than one profile (Including a composite profile) characterizing a source category,
profile assignments were based on the composite profile.
For several SCCs profile assignment using engineering Judgement was not possible. In such
cases. Industry-specific average profiles were developed from original profles representing other SCC's
within the same Industry group. These profiles have numbers starting with 9 and are recommended for
use only If there Is no other Information avalaWe. In addition, Profile 0000 which Is an overall average
based on all the profles In the data base was developed. This profile Is Intended for use only as a
default profile In applications such as emission Inventory development The 'zero* profile Is applied to
those SCC's characterized by 'zero' or 'negligible' VOC emission factors and for which the States or any
other agency have reported nonzero VOC emissions. The SCC's with 'zero* and negligible' emission
1-3
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(actors were Identified from the document 'AIRS Facility Subsystem Source Classification Codes and
Emission Factor Listing for Criteria Air Pollutants' (EPA-450/4-90-003).1
To provide the reader/user with guidance on the overall quality of data contained in each
VOC/PM proffle, an arbitrary scheme (A. B, C, D, E) similar to the one used In AP-422 was used to rank
each profile. For example, Profile Data Quality A was assigned to profles that were considered
representative of the total population of sources within a given SCC and that were based on sound
analytical techniques with full documentation. Profiles based on engineering judgement and that may
not be considered representative of the total population were assigned Proffle Data Quality E. A more
detailed discussion on profile data quality Is contained In Section 2.
1.2 SPECIATION DATA SYSTEM AND USER'S GUIDE
The second edition of the Air Emissions Species Manual (EPA-450/2-90-OOla,b) produced In
early 1990 was almost 1500 pages in length. This larger size and the realization that it was only going to
get bigger as new proffle data were added to the system, Indicated to EPA the need to change the
Species Manual over to a computerized data base only. Continuing to provide hard copy reports of
profile data tables would be both expensive and inefficient The size of the documents has also gotten
to the point where they are very unwieldy and cumbersome to use. Future releases, therefore, wfll only
be in an electronic form and hard copy reports of profiles wffl not be generated or distributed by the
Agency. To this end, this user's guide has been produced.
This user's guide has been assembled to support the release of the species proffle data base in
a PC based form. The data base will be known as the SpedaUon Data System (SPECIATE) and will be
available on IBM«-compatible PC diskettes. The diskettes, combined with this guide, should be all a
user needs to successfully Implement the system. This user's guide provides a summary description of
how SPECIATE evolved, how Individual VOC/PM proffles are configured and defined, and how profles
can be applied. These descriptions are given In Section 2.1 for VOC proffles and 2.2 for PM proffles. .
These sections also identify the emission source categories covered by the VOC and PM proffles found
In SPECIATE.
Section 3.0 of this document contains the complete set of Instructions needed to install and
operate SPECIATE. Information Is provided on:
• system requirements,
• Installation procedures.
• use procedures.
modify/edit procedures,
• basic system features.
1-4
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• utllty features, and
printing features.
The text is written in a very easy to understand style that provides any level user with a step-by-step
description of all they need to know to obtain maximum benefit from the system. Many example system
data screens are provided to illustrate the text and show the user how they should be progressing.
1.3 SUMMARY OF CHANGES FROM PREVIOUS VERSION
The purpose of this section of the User's Guide Is to highlight and summarize changes In
SPECIATE since the previous version of the system (Version L32a) was released. Generally, changes
may Include modifications to the system programming and features, or additions/deletions of profile
data
The current data base contains 15 new VOC profiles quantifying chemical species emitted from
jet turbine engines.34 Composite profiles Include spedated data for six different engines at Individual
and combined power settings. Other new profiles are engine specific and also cover Individual and
combined power settings. Profiles were also added for one jet engine burning a combination of fuel
types. The emission tests were performed at Tinker Air Force Base In Oklahoma City, Oklahoma, and
Tyndall Air Force Base In Florida.
A pollutant synonym search function has also been added to the SPECIATE system during the
1991 update. Chemical synonyms were developed for as many SPECIATE pollutants as possible using
existing data in RTECS (Registry of Toxic Effects of Chemical Substances). A chemical synonym
computer file was created to allow the user to search and locate a specific pollutant by more than one
name. If necessary. Up to five chemical synonyms have been retained for each pollutant where
applicable.
A new data entry tool has been developed by EPA to facilitate Incorporation of new spedated
data submitted by Interested parties. The program is referred to as SDSTOOL Anyone Interested In
submitting spedated data to the EPA for Incorporation into the SPECIATE data base may obtain
SDSTOOL by contacting the United States Environmental Protection Agency, Emission Inventory Branch
(MD-14), Research Triangle Park, North Carolina, 27711 or calling (919) 541-5373. Requests for the
SPECIATE system may also be made to the above address and phone number.
1-5
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1.4
1.
3.
4.
5.
6.
REFERENCES
U. S. Environmental Protection Agency. AIRS Facility Subsystem Source Classification Codes
r EPA-450/4-9(H)03. Office of Air Quality
Planning and Standards, Research Triangle Park, North Carolina. March 1990.
U. S. Environmental Protection Agency. Compilation of Air Pollutant Emission Factors. AP-42.
Fo.Uth Edition. Office of Air Quality Planning and Standards. Research Triangle Park, North
Carolina. September 1985; Supplement A, October 1986; Supplement B, September 1988.
Prepared by Battelle Columbus Division. Columbus, Ohio under Contract No.
.
F08635-85-C-0122 for the Air Force Engineering and Service Center, Engineering and Services
laboratory (AFESC/RDV). Tyndall Air Force Base. Florida. March 1987.
Splcer, C. W.. et al. Aircraft Emissions Charaeti
Prepared by Battelle Columbus
Division, Columbus. Ohio under Contract No. F08635-85-C-0122 for the Air Force Engineering
and Service Center, Engineering and Services Laboratory (AFESC/RDV). Tyndall Air Force Base,
Florida March 1988.
PEI Associates, Inc., Cincinnati, Ohio. Literature Bavtew Concerning Air Carcinogens Near
Airports. Prepared under Contract No. 68-02-3890. Work Assignment No. 69 for U. S.
Environmental Protection Agency. Region V. Chicago, Illinois. September 1987.
Splcer, C. W., et. al. Composition and Photochemical Reactivity of Turbine Engine Exhaust
Prepared by Battelle, Columbus Laboratories, Columbus, Ohio under Contract No.
F08635-82-C-0131 for the Air Force Engineering and Services Center. Engineering and Services
Laboratory (AFESC/RDV), Tyndall Air Force Base, Florida September 1984.
1-6
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SECTION 2.0
SPECIATION DATA SYSTEM-
SPECIES PROFILE FORMAT AND APPUCATION
The purpose of this section is to provide the Speciatlon Data System (SPECIATE) user with
information and examples regarding the format of the VOC/PM profiles in the data base, the intended
applications of the profiles, and the limitations of the profiles. The overall set of emission source
categories covered by the profiles are identified. Section 2.1 addresses the VOC portion of the data
base and Section 2.2 covers PM.
2.1 VOC SPECIATION DATA SYSTEM
2.1.1 Profile Format
Table 2-1 is an example of the format used to display all VOC profiles. Each of the data fields in
Table 2-1 is defined below.
Profile name: In a majority of the cases, the profile name is the descriptor used for the
applicable source category. In cases where a particular profile is applicable to more than one source
category, a more general term Is used to Identify a given profile.
Profile number This Is a unique number assigned arbitrarily to a profile.
Profile data quality: A ranking scheme is employed to assign data quality indicators to each
profile. This approach is similar to the one used In the 1980 Data Manual and also consistent with the
approach used in AP-42 for emission factors. The following criteria were used In assigning data quality
indicators:
Data Quality A: Data set based on a composite of several tests using analytic-J techniques such
as GC/MS and can be considered representative of the total population.
Data Quality B: Data set based on a composite of several tests using analytical techniques such
as GC/MS and can be considered representative of a large percentage of the
total population. Profiles from the VOC field sampling program are assigned
data quality 'B.'
Data Quality C: Data set based on a small number of tests using analytical techniques such as
GC/MS and can be considered reasonably representative of the total
population.
2-1
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Table 2-1. SAMPLE VOC PROFILE
VOC Profile Speciat ion Report
Profile lame
Profile Numoer
Data Quality
Terephthalic Acid/Dimethyl Terephthalate Distillation and Recovery vent
1024
Control Device
Reference(s)
Data Source
Condenser
29
Composite profile developed using data from four
mission sources (weighted according to Mission
rates); one data set is based on vent analysis, and the
others are based on engineering calculations.
SCC Assignments: 30103104
Saroad
43301
43350
43432
43503
45204
CAS Number
67-56-1
115-10-6
79-20-9
75-07-0
95*47-6
Name
METHYL ALCOHOL
OINETHYLETHER
METHYLACETATE
ACETALOEHYOE
0-XYLENE
Spec MU
32.04
46.07
74.08
44.05
106.16
Spec.UT
7.77
66.64
16.33
8.43
0.83
Peak
TOTAL
100.00
2-2
-------
Data Quality 0: Data set based on a single source using analytical techniques such as GC/MS:
or data set from a number of sources where data are based or engineering
calculations.
Data Quality E: Data set based on engineering calculations from one source; data set(s) based
on engineering judgement: data set(s) with no documentation provided: may not
be considered representative of the total population.
Control device: This entry is used to indicate if the profile data represent an emission stream
downstream or upstream of a control device (if present) since the composition of the uncontrolled and
controlled streams may be significantly different
Referenced: This entry identifies the primary reference(s) used in developing the profiles. If
more detailed information is required, the user/reader should consult these references.
Data source: This entry briefly describes the basis of the composition data used In the profile
(e.g.. number of tests, number of sources, analytical methods, how data were composited, etc.). More
detailed Information about the data used can be obtained from the references Indicated. •
SCO: This entry is the code for the source category for which the profile was originally
developed. These codes are obtained from the current Aerometrlc Information Retrieval System (AIRS)
for point sources (1-01-001-01 through 5-03-900-10) and area sources (01 through 64). Area source
codes from 65 through 115 developed under NAPAP are also considered.
Composition data: Each species in the profile data is Identified by a SAROAD code. CAS
number, species name, molecular weight, and weight percentage. SAROAD codes were obtained from
Volume V of the Aeros Manual Series (third edition, September 1986). For species not contained In this
manual, new SAROAD codes have been assigned following the methodology employed In the Aeros
Manual. The user may also search for species names using the new chemical synonym search
capabilities.
In some profiles, the weight percentages are followed by peak Identifiers (ID'S). The peak ID'S
indicate groups of two or three species identified as a single peak in GO and/or GC/MS analysis. In
most cases in this document one of the species In a given peak was arbitrarily assigned the total weight
percentage corresponding to the peak because of a lack of data to specify a better allocation. For
example, in Profile 1097. peak (1) represents butyraldehyde and crotonaldehyde. The weight percentage
for butyraldehyde Is indicated as 1.24, whie that for crotonaldehyde Is listed as 0.00. A footnote Is
included at the end of such profiles to explain peak ID and Its use. However. In several of the profiles
for mobile sources, data were available to better allocate coelutlng species. In these Instances, all of the
2-3
-------
weight percentage was not arbitrarily assigned to one compound. For example. In Profile 1203. peak
(12) represents benzene and cydohexane. Test data have indicated that the split between the two
compounds should be about SO/SO. Therefore, the profile shows the split and not a total allocation to
either benzene or cydohexane.
It should also be noted that in some profiles, a given species appears more than once with
different weight percentages and as part of different peaks. This is primarily due to the inability to
distinguish between isomers of a given species in interpretation of raw GC/MS data. For example, in
Profile 1192. the species isomers of undecane appears three times with different weight percentages:
(1) zero percent, as part of peak (15) shared with octanydroindene (0.04 percent) and C11 oleflns (zero
percent); (2) 3.03 percent as a single peak; and (3) zero percent, as part of peak (17) shared with
isomers of butylbenzene (0.10 percent).
Most of the CAS numbers were obtained from the National Air Toxics Information Clearinghouse
Data Base (1985) and the Registry of Toxic Effects of Chemical Substances (1983 supplement to the
1981-82 edition). Chemical synonyms were also obtained from the Registry of Toxic Effects of Chemical
Substances. For some species/group of species, CAS numbers were not identified.
Date: This entry will be used to indicate the date the profile was last reviewed/updated by EPA.
2.1.2 Limitations of Profile Data
All profile data Identified through the literature search efforts were used as reported when
developing the new profiles in this study. Only those data sets with sufficient documentation were
induded. No attempt was made to verify the completeness/accuracy of the data. The profile data
(i.e., species and weight percentages) extracted from the 1980 VOC Data Manual were incorporated in
the updated VOC data base with no changes.
In some cases, the profiles may not be a full characterization of the emission source. The
individual weight percents of practically all of the VOC profiles sum to 100 percent This does not,
however, necessariy mean that the compounds shown for any given profile are all that are emitted. The
compounds listed for a profile are those that could be detected with the analytical methods used and/or
were those the particular researcher was interested In at the time of the test(s) used to produce the
profile data. It Is very possible that more compounds coirid have been emitted but they were either not
specifically analyzed for or the analysis technique used were not sensitive enough to detect other
compounds. The VOC profiles have been normalized to 100 percent based on the levels of the
compounds that actually could be detected and quantified and that were the primary focus of the test(s).
Therefore, the user/reader Is cautioned to use these profiles with discretion. Nevertheless, the profile
data quality Indicator provides a qualitative measure of confidence In a particular profile.
2-4
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Profiles for individual sources may vary considerably from the values provided In this document.
Therefore, profiles in this document should not be used to characterize specific sources: rather, they
should be used for screening purposes. Source-specific data should always be preferred to the use of
literature data presented in this document.
2.1.3 Profile Applications
There are several ongoing EPA activities that require speciated VOC data as an input parameter.
These activities include preparation of air toxics emission inventories, ozone strategy development, and
preparation of acid precipitation inventories. This section briefly discusses how to use the VOC species
profiles in the preparation of air toxics emission Inventories and provides an example calculation.
The easiest way to describe how profiles might be applied is to present a hypothetical example.
A State air pollution control agency Is interested in developing an air toxics emission inventory for the
State. An earlier study conducted for the State has Identified a list of toxic/potentially toxic compounds
from several emission sources. The emission rates of these individual compounds will be used as an
input to the proposed air toxics regulatory program for the State.
The profiles can identify the relative amounts of Individual compounds in a given emission
stream. In most cases, emission factors are available for total VOC's where the compound breakdown is
not specified (e.g.. AP-421 or the Criteria Pollutant Emission Factor document2). The Information
contained In this data base supplements these general emissions data. For a given chemical species or
SCC name, the appropriate VOC profile could be identified using the Profile Search Criteria Entry Screen
(see Section 3.4.1). The System can be searched on species or SCC name and all profiles containing
that name or some part of it can be called up. The total VOC emission factor should be multiplied by
the weight fractions for each compound In the profile to determine compound-specific emission factors.
In this example, formaldehyde is one of the toxic compounds on the State's list and commercial
airport operations are a major emission source. Entering formaldehyde In the Species Name field of the
Profile Search Criteria Screen will call up the Species Enumeration Screen. The user should select
formaldehyde to get a listing of profile names containing that chemical. The appropriate profile Is
Profile 1098: Aircraft Landing/Takeoff (LTO)-Commerclal.
The weight percentage of formaldehyde In Profile 1098 Is 15.00. Applying the weight fraction of
formaldehyde to the total VOC emissions for the airport of 500.000 Ib/yr, formaldehyde emissions are
estimated as 500.000 x 0.15 = 75.000 Ib/yr. The user should review the 'Data Source1 description for
the profile to ensure that the data apply to the specific situation on hand. If there are questions, the user
may wish to review the original document on which the profile Is based.
2-5
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2.1.4 List of Source Categories with VOC Profiles
This section contains a listing of the source categories represented by the VOC profiles in the
SPECIATE. Profiles exist for 31 separate source categories. These 31 include the industry-specific
average profiles category and the overall average 'zero' profile category. Table 2-2 lists the source
categories for which profiles exist. An index of all the individual profiles can be obtained by accessing
the SPECIATE.
2.2 PM SPECIATION DATA SYSTEM
2.2.1 Profile Format
Table 2-3 is an example of the format used in presenting the PM profiles in this data base. This
format Is similar to that used in the Receptor Model Source Composition Library except for a few
changes. Composition data and uncertainty Information are reported In the Source Composition Library
for size intervals 0-2.5 urn. 2.5-10 um, and total paniculate measured. In addition to these data, the PM
profiles in the current data base contain composition data for the 0-10 um size Interval and uncertainty
information for the 0-10 um interval. The size interval 0-10 um is of particular Interest in PM10 source
apportionment studies and in modeling and emission inventory preparation efforts under NAPAP.
Therefore, composition data for this size range are also included in this data base.
Another data item that is included In the profiles Is particle size distribution data (I.e.. fraction of
mass in a given size Interval). The particle size distribution data can be used In estimating size-specific
paniculate emission rates in preparation of emission inventories. When combined with the composition
data from the profiles, these data can be used to estimate size-specific and speciated paniculate
emission rates. In this data base, size distribution data are coupled with the source profiles from the
Source Composition Library to develop composition data for the 0-10 um size Interval.
The profile ratings used In the Source Composition Library were adopted as data quality
indicators. These ratings, however, were modified to take Into account the uncertainties associated with
mass fraction data, calculation^ procedures used for the 0-10 um size interval, and also assumptions
used In filling data gaps. As shown In Table 2-3. a dual data quality Indicator Is used for the profiles
from the Source Composition Library. The first quality Indicator Is the rating as It appears In the
Source Composition Library, followed by the modified quality Indicator. The presence of a single data
quality Indicator indicates the profile was developed during studies after the original Source Composition
Library. Each of the entries In Table 2-3 Is described below:
Name: The proffle name Is the descriptor used for the applicable source category.
2-6
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TABLE 2-2. LIST OF MAJOR VOC PROFILE SOURCE CATEGORIES
Aircraft
Asphalt Products
Carbon Black Production
External Combustion Boilers
Food and Agriculture
Forest Fires
Industry-Specific Averages
Internal Combustion Engines
Jet Engines
Mobile Sources
Oil and Gas Production
Organic Chemical Manufacture
Organic Chemical Storage
Organic Solvent Evaporation
Paint Production
Petroleum Products
Plastics Production
Plywood Production
Primary and Secondary Metal Production
Printing/Publishing Processes
Printing Ink Manufacture
Railcar, Tank Truck, and Drum Cleaning
Solid Waste Disposal
Storage. Transportation, and Marketing of Petroleum Products
Surface Coating Operations
Synthetic Rubber Production
Synthetic Organic Fiber Production
Textile Products
Vamlsh Manufacture
Wood Combustion
Zero • Overall Average
2-7
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TABLE 2-3. SAMPLE PM PROFILE
PN Profile Specletlon Report
Prof fit Nam :
Prof lit Nuaber :
Data Quality :
Municipal Incinerator (Philadelphia)
17105
B/D
Control Oevict : ESP( Inoperative)
Reference(a) : 52
Data Source : Dilution saopler. Repreaentative sample from
SCC Assignments: 50100101
Mass Fraction Data • Size Interval (in) : (0-2.5)
Mass Fraction : 0.260
Total Parttculata Natter •
0-2.5 un
2.5
•10 un
0-
group of 10.
(0-6)
0.310
10 un
(0-10)
0.380
Total
Measured
CAS Number
7440-41-7
7440-42-8
7782-41-4
7440-23-5
7439-95-4
7429-90-5
7440-21-3
7723-14-0
7704-34-9
7782-50-5
7440-09-7
7440-70-2
7440-22-2
7440-32-6
7440-62-2
7440-47-3
7439-96-5
7439-89-6
7440-48-4
7440-02-0
7440-50-8
7440-66-6
7440-55-3
7440-56-4
7440-38-2
7782-49-2
7726-95-6
7440-17-7
7440-24-6
7440-67-7
7439-98-7
7440-43-9
7440-31-5
7440-36-0
7440-46-2
7440-39-3
MUD Syn
4
5
9
11
12
13
14
IS
16
17
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
37
38
40
42
48
50
51
S3
56
Be
B
F
Na
Nfl
Al
SI
P
S
Cl
K
Ca
Sc
Tl
V
Cr
Nn
Fe
Co
Nl
Cu
Zn
to
Ge
Al
Se
Br
Rb
Sr
Zr
No
Cd
Sn
Sb
Ca
Be
Xut
NA
NA
NA
NA
NA
0.819
1.442
0.543
1.906
21.299
6.464
0.223
<
0.012
0.000
0.015
0.018
0.279
<
0.032
0.148
11.503
0.016
<
0.000
0.003
0.563
0.016
0.009
0.000
0.036
0.284
0.829
0.442
<
0.020
unc
0.000
0.000
0.000
0.000
0.000
0.117
0.067
0.098
0.301
0.985
0.305
0.030
0.000
0.003
0.001
0.001
0.001
0.013
0.000
0.002
0.007
0.525
0.011
0.000
0.031
0.011
0.027
0.002
0.002
0.014
0.003
0.016
0.041
0.028
0.000
0.029
Xut
NA
HA
NA
NA
NA
5.827
8.570
0.894
3.487
16.678
4.491
5.870
<
1.097
0.024
0.111
0.091
1.874
«
0.085
0.053
4.012
0.000
<
0.000
0.003
0.375
0.005
0.023
0.000
0.003
0.024
0.004
0.086
<
0.000
unc
0.000
0.000
0.000
0.000
0.000
0.466
0.581
0.299
0.601
2.218
0.640
0.381
0.000
0.069
0.008
0.009
0.008
0.129
0.000
0.010
0.015
0.918
0.022
0.000
0.071
0.020
0.057
0.008
0.008
0.039
0.023
0.049
0.089
0.113
0.000
0.242
Xut
NE
NE
NE
NE
NE
' 2.400
3.693
0.654
2.405
19.840
5.841
2.006
NE
0.355
0.008
0.045
0.041
0.783
NE
0.049
0.118
9.137
0.011
NE
0.000
0.003
0.504
0.013
0.013
0.000
0.026
0.202
0.568
0.330
NE
0.014
unc
0.000
0.000
0.000
0.000
0.000
0.657
0.931
0.238
0.599
3.100
0.903
0.626
0.000
0.116
0.006
0.012
0.011
0.204
0.000
0.011
0.019
1.383
0.017
0.000
0.053
0.016
0.078
0.006
0.006
0.028
0.016
0.045
0.105
0.091
0.000
0.167
Xut
NE
NE
NE
NE
NE
2.400
3.693
0.654
2.405
19.840
5.841
2.006
NE
0.355
0.008
0.045
0.041
0.783
NE
0.049
0.118
9.137
0.011
NE
0.000
0.003
0.504
0.013
0.013
0.000
0.026
0.202
0.568
0.330
NE
0.014
unc
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0*000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.000
2-8
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TABLE 2-3. SAMPLE PM PROFILE
PN Profila Spaciatfon ftaport • contimMd (profile 17105)
Total Particulata Nattar
SfMeiaa
CAS Nunbar
7440-45*1
7439-97-6
7439-92-1
NUB
58
80
82
201
202
203
204
SYIB
Ca
HO
Pb
oc
EC
S04
N03
0-2.5 UB
%ut
<
0.009
8.116
NA
NA
NA
NA
unc
0.000
0.004
0.371
0.000
0.000
0.000
0.000
2.5-
Xut
<
0.011
2.428
NA
NA
NA
NA
10 ua
unc
0.000
0.012
0.633
0.000
0.000
0.000
0.000
0-10 UB
Xwt
NE
0.010
6.320
NE
NE
NE
NE
unc
0.000
0.009
0.961
0.000
0.000
0.000
0.000
Total
Naaaurad
Xut
NE
0.010
6.320
NE
NE
NE
NE
unc
0.000
0.000
0.000
0.000
0.000
0.000
0.000
TOT*LS: 55.046 56.126 55.389 55.389
2-9
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Profile Number This is a unique number assigned to each profile. Profiles are coded into four
groups as follows: combustion sources (10000 series), industrial processes (20000 series), mobile
sources (30000 series), and area sources (40000 series). Composite profiles developed from individual
profiles are assigned profile numbers in the same series. For example, the profile Unpaved Roads -
Composite is developed from Profiles 41201, 41203, and 41204 and assigned the number 41220. The
industry-specific average profiles developed from available profiles to characterize source categories for
which no data are available are assigned profile numbers beginning with 9. There are 16 such profiles
(90001 through 90016). Profile 00000 is an overall average of the profiles in the data base. It is
intended for use as a default profile in applications where nonzero emissions are reported for those
SCO's designated as having zero or negligible emission factors in the Criteria Pollutant Emission Factor
Document2
Profile Data Quality: Dual data quality indicators are used In the profiles contained In this data
base (e.g., C/D). The first quality indicator is the profile rating as reported in the Source Composition
Library. The second quality indicator is the modified rating assigned In this data base. For a profile
obtained from the Source Composition Library, the rating was modified to include the data quality
associated with size distribution data and any assumptions associated with developing the composition
data for the 0-10 urn size interval and filling data gaps. The guidelines used In assigning data quality
indicators were somewhat subjective. For those profiles that were not extracted from the Source
Composition Library, a single data quality indicator Is included.
It was assumed that the procedures for calculating composition data for the 0-10 urn size
interval using mass fraction data would lower the overall profile data quality by one level. Additional
assumptions about missing data (e.g.. no data reported for the 0-2.5 urn size Interval) would also lower
the data quality by one or two levels. For example. Profile 29301 (Primary Lead Smelting - Slag Pouring)
has a profile rating of 'C* in the Source Composition Library. The mass fraction data for this profile has
a data quality indicator of "E." For this profile, composition data for the 0-2.5 um and 2.5-10 um size
intervals were not reported. To fill these two data gaps, it was assumed that the composition data for
these two intervals are the same as the one for the total paniculate measured. Thus, the data quality
assigned to Profile 29301 in this document was modified as 'E.' Specifically, each data quality Indicator
represents the following:
Data Quality A: Composition and mass fraction data obtained for the size intervals 0-2.5 um,
2.5-10 um, and total paniculate measured from several sources using sound
sampling and analytical methodology. Profiles are considered representative
and recommended for use.
2-10
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Data Quality B: Composition and mass fraction data obtained for the size intervals 0-2.5 um,
2.5-10 um. and total paniculate measured from a few sources using a generally
sound methodology.
Data Quality C: Composition data obtained for the size intervals 0-2.5 um. 2.5-10 um. and total
paniculate measured from a few sources using a generally sound methodology
and mass fraction data of below average quality; or composition data obtained
for two of the three size intervals 0-2.5 um. 2.5-10 um, and total paniculate
measured from a large number of sources using a sound methodology coupled
with mass fraction data of below average quality.
Data Quality D: Composition data obtained for size intervals 0-2.5 um. 2.5-10 um, and total
paniculate measured obtained from a limited number of sources using uncertain
or undocumented methodology coupled with mass fraction data of average or
below average quality; or composition data obtained for two of the three size
intervals 0-2.5 um, 2.5-10 um, and total paniculate measured from a few
sources using a generally sound methodology coupled with mass fraction data
of poor quality.
Data Quality E: Composition data obtained for the size Intervals 0-2.5 um, 2.5-10 um, and total
paniculate measured from a single source using poorly documented
methodology coupled with mass fraction data of poor quality; or composition
data obtained for two of the three size Intervals 0-2.5 um, 2.5-10 um, and total
paniculate measured from a limited number of sources using poorly
documented methodology coupled with mass fraction data of poor quality; or
composition data obtained for one of the three size intervals 0-2.5 um, 2.5-
10 um, and total paniculate measured coupled with mass fraction data of poor
quality; or industry-specific average profiles; profiles with "E* rating are
recommended for use only if there Is no other Information available.
Control DevlcB: This entry Is used to Indicate if the profile data represent an emission stream
downstream or upstream of a control device (if present). The downstream composition and size
distribution of paniculate emissions would be affected by the presence of a control device.
Referenced): This entry identifies the primary reference^) used in development of the profiles.
The reference list Is the same as that contained In the Source Composition Library except for additional
references used In developing the new profiles. If more detaVed Information Is required about the data
contained in the profile, the user/reader should consult these reference^).
Data Source: This entry briefly describes the basis of the composition data used In the profile
(e.g., number of tests, sources and samples, sampling and analytical methods, how data were
composited, etc.). More detaied information about the data used can be obtained from the references
indicated in the profile.
2-11
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SCC: This entry is the code for the source category for which the profile was originally
developed. These codes are obtained from AIRS for point sources (1-01- 001-01 through 5-03-900-10)
and area sources (01 through 64). Area source codes from 65 through 115 developed under NAPAP are
also considered.
Mass Fraction Data: Size distribution data (i.e., the fraction of mass (participate emissions]
contained within a specific size range) are reported in this entry. Three size ranges are considered: 0-
2.5 urn, 0-6 um. and 0-10 urn. Mass fraction data for 0-2.5 um and 0-10 urn size ranges are used to
estimate composition data for the 0-10 um size range. Mass fraction data for the 0-6 um interval are
presented as additional information. A large proportion of the mass fraction data was obtained from
AP-42.1
One area of concern is that the mass distribution data and the source profiles used to estimate
composition of the 0-10 um size range are not from the same data set and represent data collected from
different emission sources. This Introduces an additional source of uncertainty in the calculations of
composition data for the 0-10 um size interval.
Species Identification: Each species In the profile data is identified by a species number.
species name, and CAS number. In general, the species number is the atomic number for the element.
Other species are arbitrarily assigned the numbers starting with 200 (e.g., total carbon - 200; organic
carbon - 201; elemental carbon • 202; sulfate Ion - 203. etc.). The CAS numbers and chemical
synonyms for the species were obtained from the Registry of Toxic Effects of Chemical Substances
(1983 Supplement to the 1981-82 edition).
The species listed In Table 2-3 are those that are most commonly reported in the literature. As
indicated in the Source Composition Library, for those profiles that Include other key species, any
standard component may be deleted to permit Inclusion of a nonstandard component Therefore, some
variability exists In the profile format with respect to the list of species considered.
Composition Data: In a typical profile, composition data expressed as weight percent are
presented for four size ranges: 0-2.5 um. 2.5-10 um, 0-10 um, and total paniculate measured. Values
for the 0-2.5 um, 2.5-10 um, and total paniculate measured are based on actual data and are extracted
directly from the Source Composition Library, where available. Values for the 0-10 um size Interval are
derived from calculations based on the methodology described In the Source Composition Library.
In some cases, profile data were not complete, l.e., data were only reported for one or two size
Intervals. In these cases, engineering judgement was used to fill the data gaps. For example. In
Profile 17106 (Municipal Incinerator - Composite), composition data are reported only for the total
paniculate measured as Indicated by footnote (1) for the last column in the profile. In absence of other
information, it was assumed that the composition data for the 0-2.5 um and 2.5-10 um size Intervals were
the same as that for the total partlcuJate measured. This assumption is indicated by footnote (3) for
2-12
-------
these two size intervals. The following symbols are used in the composition data: NA (not analyzed).
NE (not estimated), and < (below the detection limit). The NE symbol Is used in cases where a specific
calculation could not be carried out due to missing data (e.g., NA, <).
Following the data tabulation, the percent of mass accounted for by the composition data under
each size interval is presented. This value is based on the summation of weight percentages of the
species in a given column. The sum does not include oxygen, hydrogen, nitrogen, water, or other
components that were not included in the analysis. In some profiles, the summation of weight
percentages may be greater than 100 due to double counting (e.g., sulfur/sulfate. total carbon/elemental
carbon/organic carbon, etc.). Failure to include the carbonaceous, oxygen, and hydrogen components
in the aerosol characterization is often the largest source of unexplained mass.
Since the composition data in weight percentages are associated with a specific size interval, it
is not possible to add the percentages for a particular species across size intervals. For example, in
Table 2-3. the percentages for Al in the 0-2.5 urn, 2.5-10 urn. and 0-10 urn size Intervals are 0.819. 5.827.
and 2.400; and 0.819 + 5.827 + 2.400.
Uncertainty: The uncertainty associated with composition data for the size ranges 0-2.5 gm, 2.5-
10 um. and the total paniculate measured are based on either the estimated analytical precision of the
measurement (single sample) or the standard deviation of the data sets. The uncertainty associated with
the 0-10 um size range is calculated according to the procedure outlined in the Source Composition
Library. As Table 2-3 shows, the footnotes for the uncertainty columns Indicate whether they are based
on data (I.e., extracted from the Source Composition Library) or calculated. In many cases.
uncertainties were either not reported or not known by the authors. The abbreviations used for
uncertainty values include NR (not reported) and NE.
Date: This entry will be used to indicate the date the profile was last reviewed/updated by EPA.
2.2.2 Limitations of Profile Data
As Indicated In the Source Composition Library and In the first edition of the Air Emissions
Species Manual, the user should be aware of the limitations of each data set, specifically with respect to
measurements of carbonaceous emissions and volatile elements (e.g., Pb, As, Hg. etc.) that partially
exist in the gaseous phase at high stack temperatures. Unless special precautions such as dilution
source sampling, aircraft or balloon methods are exercised, these components will not be accurately
represented in the data. In addition, many of the studies from the literature do not report a sufficiently
broad range of paniculate matter components to account for the majority of the mass, typically due to
the specific sampling and analytical protocols employed. Therefore, studies that use these source
profiles (e.g., receptor modeling) may be unable to apportion all of the ambient aerosol mass accurately.
2-13
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Thus, the user/reader is cautioned to use these profiles with discretion. The profile data should be
carefully reviewed to ensure that they represent the sources being studied reasonably weil.
In estimating composition data for the 0-10 um size interval, size distribution data were
combined with composition data reported for the 0-2.5 um and 2.5-10 um size Intervals. The size
distribution data and the composition data from the source profiles represent data collected from
different emission sources. Therefore, this introduces an additional source of uncertainty in calculating
composition data for the 0-10 um size interval.
In several profiles from the Source Composition Library, composition data information for one or
two size Intervals were not reported. To increase the usefulness of the profiles, certain assumptions
were employed to fill these data gaps.
If data were reported for a single size interval, it was assumed that data for the other two
Intervals were the same. Values for the 0-10 um size interval were also assumed to be
the same.
If data for the 0-2.5 um size Interval were missing, It was assumed the data for the 2.5-
10 um size interval could be substituted and vice versa. Values for the 0-10 um size
interval were also assumed to be the same.
If data for the total paniculate measured were not reported, assume the estimated data
for the 0-10 um size fraction can be substituted.
Since the chemical composition of paniculate emissions of many sources is a function of
particle size, application of data based on total paniculate measured to paniculate mass in the fine
panicle fraction (0-2.5 um) or coarse particle fraction (2.5-10 um) may affect the validity of the analysis.
Where such an assumption is made, it is indicated with a footnote in each profile.
As pointed out In the Source Composition Library, the user/reader should be aware of the
potential variabBity in the chemical composition of emissions, both within a source group and between
simUar sources. Due to limited avaHabiltty of high-quality, size-resolved profile data sets, an indepth
evaluation of the magnitude of profile variability Is not possible. However, comparisons of profiles based
on literature on the total paniculate measured Indicate that profile variability Is dependent on the
chemical composition of fuels or process materials, volatility, and sampling and analytical procedures.
Profiles for individual sources may vary considerably from the values provided In this data base.
Source-specific data from local sources are therefore preferable to the use of literature data and are
recommended, particularly for regulatory applications. Nevertheless, preliminary analyses based on
source profiles in this data base may be adequate to meet a number of objectives. The reader/user
must ultimately assess whether the data in the document are appropriate for use In any particular
application.
2-14
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2.2.3 Profile Applications
There are several ongoing EPA activities that require speciated PM data as an input parameter.
These activities include preparation of air toxics emission inventories, receptor modeling, preparation of
acid precipitation inventories, and acid precipitation modeling studies. This section briefly discusses
how to use PM species profiles in the preparation of an air toxics emission inventory and provides an
example calculation.
A hypothetical example is used here to describe how profiles might be applied. A State air
pollution control agency is developing an air toxics emission inventory for the State. An earlier study
conducted for the State has identified a list of potentially toxic species from several emission sources.
The emission rates of these individual species will be used as an input to the proposed air toxics
regulatory program for the State. The proposed program advocates regulating paniculate species In the
fine fraction (i.e., <2.5 um).
The PM profiles can identify the relative amounts of Individual partlculate species within specified
size intervals In a given emission stream. In most cases, emission factors are available for total
partlculate matter where the elemental breakdown is not specified (e.g.. AP-42. Criteria Pollutant
Emission Factor Document). The information contained In this data base supplements the general
emissions data in AP-42 or the Criteria Pollutant Emission Factor Document.1-2 For a given source
category, the appropriate PM species profile should be identified using the Index of profile names
available in the SPECIATE. The total partlculate emission factor should be multiplied by the weight
fractions for each species in a given size interval as given in the profile to determine size-specific
individual emission factors.
In this example, cadmium is one of the species on a State's list and emissions from a municipal
waste incinerator are of concern. The Incinerator bums routine residential and commercial refuse and is
uncontrolled. Potentially relevant profiles are Identified from the SPECIATE by searching the profile
names file with the term municipal waste incinerator. Performing this procedure would Indicate that
there are three profiles, 17106.17107. and 17108. for the municipal waste incinerator category. At this
point, the user should review all of the candidate profiles to see which best corresponds to the particular
source In question. A review of the 'Control Device' field shows that there Is only one profile specifically
for uncontrolled Incinerators. This would be Profile 17108. A review of the 'Species' field Indicates that
cadmium is contained In the profile. If there had been more than one profile applicable to this situation.
the user could have consulted the 'Data Source' field for more refined Information on which to make a
profile selection, or the original references® on which the profiles were based could be consulted. In
cases with multiple potentially applicable profiles, the 'Data Quality field may also be useful In selecting
the most preferred profile.
In Profile 17108. the weight percentage of cadmium (Cd) under the "0-2.5 um' column is 0.110
and the fraction of mass associated with this size Interval Is 0.26. Applying the weight fraction of
2-15
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cadmium to the total participate emissions of 1,500.000 Ib/yr for the incinerator, cadmium emissions in
the fine fraction are estimated as 1.500.000 x 0.0011 x 0.26 = 429 Ib/yr. The uncertainty associated with
the cadmium weight percentage is reported as 0.060 percent in the profile. From this information, a
range for cadmium emissions can be specified as follows:
1,500,000 x 0.26 x (0.0011 • 0.0006) = 135 Ib/yr
1.500,000 x 0.26 x (0.0011 + 0.0006) = 663 Ib/yr
Thus, the annual cadmium emissions in the 0-2.5 um size range may be expected to range from 195 to
662 Ib/yr. with a mean of 429 Ib/yr.
2.2.4 List of Source Categories with PM Profiles
This section contains a listing of the source categories represented by the PM profiles in the
SPECIATE. Profiles exist for 23 separate source categories. These 23 include industry-specific average
profiles category and the overall average 'zero' profile category. Table 2-4 lists the source categories for
which profiles exist. An index of all the Individual profiles can be obtained by accessing the SPECIATE.
2-16
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TABLE 2-4. LIST OF MAJOR PM PROFILE SOURCE CATEGORIES
Agriculture Field Burning
Aircraft
Chemical Manufacturing
External Combustion Boilers
Food and Agriculture
Heavy Construction
Industry-Specific Averages
Metal Fabrication
Mineral Products
Mobile Sources
Natural Sources
Orchard Heating
Paved Roads
Petroleum Industry
Primary Metal Production
Pulp and Paper Industry
Residential Space Heating
Secondary Metal Production
Solid Waste Disposal
Surface Coating Operations
Unpaved Roads
Wood Combustion
Zero - Overall Average
2-17
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2.3 REFERENCES
1 U S Environmental Protection Agency. Compilation of Air Pollutant Emission Factors. AP-42.
Fourth Edition. Office of Air Quality Planning and Standards. R«^ J*"!;*™' ™
Carolina. September 1985; Supplement A. October 1986: Supplement B. September 1988.
2 US Environmental Protection Agency. AIRS Facility Subsystem Source Classification Codes
and EmtotonFactor Usting for Criteria^ Air Pollutants. EPA-450/4-90-003. Office of Air Qualrty
Planning and Standards. Research Triangle Park. North Carolina. March 1990.
2-18
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SECTION 3.0
SPECIATION DATA SYSTEM USER'S GUIDE
3.1 INTRODUCTION
The Volatile Organic Compound (VOQ/Partlculate Matter (PM) Speciation Data System
(SPECIATE) is an IBM Personal Computer (PC) based data base application designed to allow easy
access and updates to information. This information consists of VOC and PM chemical speciation
factors and emission factors from the Aerometric Information Retrieval System (AIRS).
The SPECIATE program allows the user to manipulate three types of Information: (1) AIRS
emission factors for VOC and PM; (2) VOC and PM speciated profiles, including general information,
SCC Code assignments, and percentage of species contribution; and (3) information associated with
each species found in a profile.
Two versions of the SPECIATE were developed. One is designed to be used internally by the
EPA's central office and the other by regional and state agencies around the country. The central office
version allows a user to modify and add information to the system data base files. It also allows
distribution backups to be made for use by outside agencies. The second version contains a verification
routine that insures data integrity. If a user modifies a data base from outside the SPECIATE program, it
will detect this as an error condition and abort. Both versions allow the user to browse through the data
and output reports to a disk file or the printer.
A glossary of terms consistently used in this section to explain the Installation and use of the
SPECIATE is found in Table 3-1.
3.2 GETTING STARTED
3.2.1 System Requirements
Use of the SPECIATE program requires:
An IBM* PC or 'compatible' machine that runs MS-DOS9 or PC-DOS9 version
3.0 or later
3-1
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TABLE 3-1. DEFINITION OF TERMS IN USER'S GUIDE
AIRS
ASCII
ASCII File
Assignment
CAS Number
DBMS
DOS
Emission Factor
EPA
IBM
KB
MB
MS-DOS
NEDS
Original Assignment
PC
PM
PM10
Profile
QBE
Aerometric Information Retrieval System
American Standard Code for Information
Interchange
A human-readable DOS file format
The relationship between a profile and an
emissions source
Chemical Abstracts Services Number
Data Base Management System
Disk Operating System
The ratio of species emissions to facility production or
consumption (I.e. pounds of emissions per Megawatt of
electricity produced, million BTUs of heat Input, or tons of coal
burned)
The United States Environmental Protection
Agency
International Business Machines
Kilobyte (1.024 bytes)
Megabyte (1,048,576 bytes)
Microsoft - Disk Operating System (Microsoft
Corporation trademark)
National Emissions Data System
An assignment In which the profile and emissions source are
directly related
Personal Computer
Paniculate Matter (species)
Paniculate Matter less than 10 x 10* meters In
diameter
The composition and quantity of the species
measured from an emissions source
Query By Example
(continued)
3-2
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TABLE 3-1. Continued
RAM
ROM
SAROAD
SCO
SPECIATE
Size Fraction
Speciation Factor
Species
Surrogate Assignment
TSP
VOC
Random Access Memory
Read Only Memory
A code developed for the Storage and Retrieval of Aerometric
Data (for a chemical species)
Source Category Classification (emissions source identifier)
Speciation Data System
A particle size distribution range fl.e.. less
than 2.5 x 10"6 meters) containing some fraction
of total paniculate matter
The weight percentage of a given species within
a profile
A chemical element or compound
An assignment in which the profile and emissions source are
indirectly related and based on engineering judgement
Total Suspended Paniculate
Volatile Organic Compound (species)
3-3
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At least 640 kilobytes (KB) of free Random Access Memory (RAM):
A fixed disk with at least 5 megabytes (MB) of storage; and
A 5 1 /4' external disk drive.
3.2.2 Enclosures Provided
The SPECIATE program is distributed on 1 high density (1.2 MB) diskette. The disk contains the
following packed files:
SPECIATE.EXE The executable SPECIATE DBMS program
P_ASSIGN.DBF The PM SCC Code profile assignment file
P_COMMON.DBF The PM profile general Information file
P FTNOTE.DBF and
P~FTNOTE.DBT The PM footnote information file
P_PROFILDBF The PM profile speclatlon file
P_SPECIE.DBF The PM species general Information file
V_ASSIGN.DBF The VOC SCC Code profile assignment file
V_COMMON.DBF The VOC profile general information file
V FTNOTE.DBF and
V'FTNOTE.DBT The VOC footnote information file
V_PROFILDBF The VOC profile speciatlon file
V_SPECIE.DBF The VOC species general information
REF_DATA.DBF and
REF~DATA.DBT The reference information file
SCCDATA.DBF The AIRS emission factor file
STAMP.MEM The encoded verification file
USRGUIDE.DOC This User Guide In DOS ASCII format
3.2.3 Installing the System
The instructions provided In this section assist the user In Installing the SPECIATE program onto
the PC's fixed disk. It Is assumed that the computer has a floppy diskette drive designated as drive A:
and a fixed disk drive designated as drive C:. The system Is Intended to be operated with all program,
data base, and index files in the same directory of the fixed drive. This directory should be named
•\SPECIATE.'
3-4
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1. Log onto the fixed disk that will house the SPECIATE program
Type: C: < ENTER >
2. Create a new subdirectory to put the system into
Type: MD \SPECIATE < ENTER >
3. Declare the current directory to be the new subdirectory
Type: CD \SPECIATE < ENTER >
4. Insert the system diskette In drive A: and copy all flies to the current subdirectory
Type: COPY A:*.* C:\SPECIATE < ENTER >
If the preceding instructions have been followed, the packed files have been copied to the fixed
disk in a subdirectory of the root directory named '\SPECIATE.' To unpack the system and the data
files and begin using the SPECIATE program, follow the instructions in the next section, Section 3.2.4.
3.2.4 First-time Execution
To install the system and data files and begin using the DBMS, follow the instructions listed
below.
1. Log to the subdirectory containing the packed files.
Type CD \SPECIATE < Enter>
2. Unpack the system and data files.
Type UNPACK < Enter >
3. Begin program execution 0- e. run the program).
Type SPECIATE < Enter >
A new pollutant name synonym file has also been added to the SPECIATE system (see
Section 3.3.2). This file finds pollutant synonyms and returns standardized SPECIATE pollutant 'base
name' for retrieving profiles by pollutant name. If synonym search capabilities is desired, type
'SYNONYM* to build the synonym table.
3-5
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When the SPECIATE program is executed for the first time a set of index files will be built on the
hard drive. This will take about five minutes on a standard IBM AT PC. This construction of index files
is only performed once and every subsequent use of the system will not be delayed.
If the computer file (c:\conflg.sys) is not properly configured, the SPECIATE program will alter it
and re-boot the computer to set the new configuration. The user may wish to make the proper
corrections to the Autoexec.BAT and Conflg.sys files prior to running SPECIATE. The following
parameters should be included for proper operation of SPECIATE:
Confta.svs: Files = 40
Buffers = 20
Autoexec.BAT: Set clipper = S50
(applicable to DOS Versions prior to 4.0)
The user Is encouraged to make these changes to the above files prior to Initial start-up of SPECIATE.
3.3 SYSTEM OVERVIEW
The SPECIATE program is composed of four distinct types of computer display screens and
each has its own scheme of operation. There Is a large degree of consistency In the design of these
different screens.
At any time the user may press the escape key (labeled Esc) to cancel an input operation or
return to a previous screen. In general, the user progresses forward through the system with the
key and backwards with the key.
3.3.1 Control Menus
The control menus are a branching point In the program where the user decides which of
several Indicated actions to take. The menu screens are recognized by their name (La, Main Menu.
Output menu, etc.), and the doubWIned rectangle surrounding the menu options. Rgure 3-1 shows the
Main Menu as an example. When a menu appears, the highlighted bar Is located over the first option on
the screen and a brief description of this option appears at the bottom of the screen. By pressing the
down arrow key. the highlighted bar wHI move to the second option and Its corresponding description
will appear. By pressing the up and down arrow keys the user may highlight any of the displayed menu
options. To select any of the highlighted menu options the user simply presses the < Enter> key.
3-6
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January 31
VOC / PN SPECUTIOM DATA SYSTEM
Main Menu
VOC Systen
PN System
Press to terminate this session
Select the VOC spec(ation database
FIGURE 3-1. CONTROL MENU EXAMPLE
Tuesday
3-7
-------
An alternative method of selecting a menu option is to press the key corresponding to its first
letter. For example, if the menu options were "VOC System" and "PM System," the usar could type V
to select the former or "P" to select the latter option. There is no need to press the < Enter > key if an
option is selected via this procedure. Once the letter is pressed, the desired option will immediately be
invoked.
To exit the current menu and return to the previously displayed screen, the user should press
the key.
3.3.2 Search Criteria Screens
A second type of display Is the search criteria screen. This is where the user specifies the
information to be retrieved by the SPECIATE program. The search system Is based on the Query-By-
Example (QBE) methodology. This means that the user specifies a partial or complete value for one of
the listed categories and all pieces of information matching that value from the data base will be
retrieved. Figure 3-2 gives an example of a Search Criteria Screen in which the text 'Boiler" is used for
retrieval by a partial match.
To enter a search value, the user must use the up and down arrow keys to highlight a search
category (I.e., Species Name), and press . A typing area will be displayed to the right of the
search category and the search value should be typed In. When the user presses the < Enter > key, the
data base will be searched and any appropriate information will be displayed. When the user supplies a
Species Name in the VOC Profile Search Criteria Entry Screen, SPECIATE first searches the main VOC
chemical species for the chemical. If the name is not found, SPECIATE gives the user the option of
searching the synonym list. If the user-supplied name is found in the synonym list, the corresponding
SPECIATE species name Is returned and used In subsequent searches for profile data and for labeling
outputs. This preserves consistency for the naming of species In output screens and printouts.
The flexfMKy of this method of retrieval allows the user to be as general, or as specific, as
desired. For example, suppose a user wished to view all pollutant species whose name begins with the
letter "A", the user would simply enter an "A" next to the category called "Species name" and all of the
desired species would be collected and displayed In a table for the user to examine or output to the disk
or a printer.
3-8
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iry 31
VOC SPECIATION DATA SYSTEM
EMISSION FACTOR SEARCH CRITERIA ENTRY SCREEN
Tuesday
SCC Code
SCC Name
BOILER
Enter a full or partial SCC
to teareh on
FIGURE 3-2. SEARCH CRITERIA SCREEN EXAMPLE
3-9
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3.3.3
Rrrollina Data Plsolav Screens
Another type of display for user data selection is the scrolling data screen. This screen is
displayed when the user specifies a search criteria value that matches more than one piece of
information in the data base. If in the example given in 3 3.2. the user had entered the letter 'A' for the
-Species Name" category, a group of pollutant species would be collected and displayed In a scrolling
data screen. The number of species returned may exceed the maximum number that can be displayed
on the screen at one time. The scrolling feature of this screen allows the user to browse
through the multiple pages of the display. Figure 3-3 shows a screen which scrolls through all matches
found from the search criteria given in Figure 3-2.
When the scrolling data screen appears, a highlighted bar will be on the first line of matching
information. To move the highlighted bar down one item, the user would press the down arrow key.
Repeated presses on the down arrow key will move the highlighted bar to the bottom of the screen and
once there, the screen will scroll up to display previously hidden information. The up arrow key can be
used to move the highlighted bar back up the screen. In addition to the up and down arrow keys, the
user also may use the . . . and keys to manipulate the highlighted
bar. The key will move the entire display up one complete page: the key will move
the display down one complete page; the key will move the display to the first page
(reestablishing the initial display condition); and the key will move the display to the last page.
To select the highlighted item from a scrolling data screen, the user should press the < Enter>
key. To return to the previous screen without making a selection from the scrolling data screen, the
user should press the key.
3.3.4 Data Entry fModlfvl Screens
The last type of screen to be discussed is the data entry screen. A screen of this type is used
any time the SPECIATE program needs information from the user. Figure 3-4 shows a data entry screen
for VOC species Information. The user will be prompted to enter data and press the key. If
the user enters partial Information In response to a request for specific, detailed Information, the system
will display a 'pop-up' scrolling data screen for the user to select the particular piece of data required.
The user may abort data entry and return to the previous screen by pressing the key.
Any information entered prior to aborting the current data entry screen will be Ignored.
3-10
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January 31
VOC SPEC1AT!ON DATA SYSTEM
EMISSION FACTOR ENUMERATION SCREEN
Tuesday
SCC Coda SCC Code Description
E Factor
10100101
10100102
10100201
10100202
10100203
10100204
10100209
10100212
10100217
10100221
10100222
10100223
10100224
10100225
10100226
10100301
EXTCOMB 801 LE ELECTRIC GENE ANTHRACITE CO PULVERIZED CO
EXTCOMB 801 LE ELECTRIC GENE ANTHRACITE CO TRV GRATE STO
EXTCOMB 801 LE ELECTRIC GENE BITUMINOUS CO PULV COAL WET
EXTCOMB 801 LE ELECTRIC GENE BITUMINOUS CO PULV COAL ORT
EXTCOMB BOILE ELECTRIC GENE BITUMINOUS CO CYCLONE FURNA
EXTCOMB BOILE ELECTRIC GENE BITUMINOUS CO SPREADER STOK
EXTCOMB BOILE ELECTRIC GENE BITUMINOUS CO TRV CRATE OF
EXTCOMB BOILE ELECTRIC GENE BITUMINOUS CO PULV DRY TANG
EXTCOMB BOILE ELECTRIC GENE BITUMINOUS CO ATM FLUIDBD C
EXTCOMB BOILE ELECTRIC GENE SUBB1TUNINUS PULV COAL WET
EXTCOMB BOILE ELECTRIC GENE SUBIITUNINUS PULV COM. OIT
EXTCONB BOILE ELECTRIC GENE SU8S1TUHINUS CYCLONE FURNA
EXTCOMB BOILE ELECTRIC GENE SUB8ITUNINUS SPREADER STOK
EXTCONB BOILE ELECTRIC GENE SUBBITUNINUS TRV GRATE OF
EXTCOMB BOILE ELECTRIC GENE SUBBITUNINUS PULV DRV TANG
EXTCONB BOILE ELECTRIC GENE LIGNITE PULVERIZED CO
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
0.070
Prtat Enter to continue, Escape to return
FIGURE 3-3. SCROLLING DATA SELECTION SCREEN
January 31
VOC SPECIATION DATA SYSTEM
SPECIES ENUMERATION SCREEN
Tuesday
SAROAO Species Mane
90052 B-PHELLANORENE
CAS Ntflber Not Ut
136.24
Species Maw . . .
SAROAD
CAS Muttoer ....
Molecular Weight .
BENZENE
45201
71-43-2
78.11
4S402 8ENZOIC ACID
46742 BENZOPYRENES
46602 BENZOTHIAZOLE
45810 BENZYL CHLORIDE
65-85-0 122.13
252.32
95-16-9 135.19
100-44-7 126.59
FIGURE 3-4. DATA ENTRY SCREEN EXAMPLE
3-11
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3.4 SYSTEM FEATURES
To execute the SPECIATE program, the user has to log onto the subdirectory of the fixed disk
where the system resides and type 'SPEOATE" followed by pressing the < Enter > key. The full
instructions for system execution are listed below.
1. Log onto the fixed disk where the SPECIATE program resides
Type: C:
2. Log onto the correct subdirectory
Type: CD \SPEC1ATE < Enter>
3. Begin program execution (i.e. run the program)
Type: SPECIATE < Enter >
The first screen that appears Is the tide screen (see Figure 3-5). It Identifies the program, the
EPA branch producing the SPECIATE program, and the contractor. The user may press any key to
proceed to the Main Menu.
When the user presses a key from the title screen, the Main Menu will be displayed. The Main
Menu is shown in Figure 3-6. The Main Menu serves as the top level of the program structure. To exit
the program and return to DOS, the user should press the key from the Main Menu. If the
key is pressed from the Main Menu, a verification prompt is displayed. If the user responds with
•V. the data bases will be dosed and control will be returned to DOS. If the user responds with any
other key, the Main Menu will reappear and control w8l remain within the SPECIATE program.
The user may choose either the VOC or PM speciatlon data systems from the Main Menu. The
EPA version of the SPECIATE program also allows the user to perform the utility operations necessary
for copying the files onto floppy diskette for external distribution. These utility operations are discussed
In Section 3.5.
If a user of the central office version of the system selects either the VOC or PM speciation
system, a Task Menu is displayed. The Task Menu is shown in Figure 3*7. The Task Menu has two
options: (1) Output and (2) Modify. The Output option should be selected If the data is to be viewed on
the screen or printed to a disk file or printer. The Modify option should be selected if the data Is to be
altered by modifying, deleting, or adding new information to the system.
3-12
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•anuary 31
VOC / PM SPECIATION DATA SYSTEM
written under contract from
UNITED STATES ENVIRONMENTAL PROTECTION AGENCY
Office of Air Quality Planning and Standards
Research Triangle Park, North Carolina 27711
by
RADIAN CORPORATION
Research Triangle Park, North Carolina 27709
Press any key to Begin
FIGURE 3-5. PROGRAM TITLE SCREEN
VOC / PM SPECIATION DATA SYSTEM
Main Menu
VOC Systea
PM Systea
Utilities
Prets
-------
January 31
VOC SPECIAT1QN DATA SYSTEM
Task Menu
Outputs
Modify Data
Press to return to the Main Menu
Generate outputs from the VOC speciation database
RGURE3-7. TASK MENU
Tuesday
3-14
-------
The distributed version of the system does not have the option of modifying the data and the
Task Menu will not be displayed on that version. Users of the distributed version of the SPECIATE
program should, therefore, ignore references to the Modify option in this user's guide.
The next menu to appear would be either the Output Menu or Modify Menu depending on the
user selection from the Task menu. A user of the distributed version would go directly from the Main
Menu to the Output Menu because the Modify option is unavailable. Both the Output and Modify Menus
contain the same options. Figure 3-8 shows the Output Menu. The Modify menu is labeled as such to
remind the user that they are in edit mode. The Output and Modify menus have three options for the
type of data to manipulate: (1) Profiles, (2) Emission Factors, and (3) Species Data. These options will
each be discussed in their own section.
3.4.1 Soeciated Profiles
If the user selects the Profile option, the Profile Search Criteria Entry Screen is displayed. This
screen has six categories in which the user may enter search criteria: species name, species number
(SAROAD in the case of VOC, or atomic number in the case of PM), CAS number, Source Category
Classification (SCC) code, SCC description, and profile number. The user may enter a partial or
complete value into any of these six categories and all appropriate information In the data base
matching that value will be returned for the user to choose from.
For instance, if the user wanted to view all SCC codes that had 'BOILER* In their name, then
•BOILER' would be entered for the SCC name category. After pressing the < Enter> key, a SCC
Enumeration Screen would be displayed. This Is a scrolling data screen containing the SCC codes, their
description, and the profile to which they are assigned. The user may then browse through the scrolling
screen using the up and down arrow keys, the and keys, and the and
keys. If the Output option was selected, the user may print the SCC listing to a disk file or the
printer. To continue and display the desired profile, the user would highlight the SCC code and its
profile and press the key. At this point the Profile Menu Screen wfll be displayed.
Alternately, If the user wanted to know which profiles contained the species 'Benzene* then the
letter "B", (or the entire word 'BENZENE*), would be entered In the species name category (see
Figure 3-9). After pressing the key, all species whose name begins with a "B* would be
displayed In the Species Enumeration Screen (see Figure 3-10). This Is also a scrolling data screen and
the user may browse through this screen. If the Output option was selected, the user may print the
Species listing to a disk file or the printer. By highlighting Benzene and pressing the key, the
Profile Enumeration Screen will be displayed. The Profile Enumeration Screen Is shown In Figure 3-11.
3-15
-------
January 31
VOC SPECIATION DATA SYSTEM
Tuesosy
Output Menu
VOC ProfilM
Emission Factors
Species Oats
Press to return to the Task Menu
Generate output from the VOC specialion profiles
FIGURE 3-8. OUTPUT MENU
January 31
VOC SPECIATION DATA SYSTEM
PROFILE SEARCH CRITERIA ENTRY SCREEN
Tuesday
Species Name
Species SAROAD
Species CAS
SCC Code
SCC Name
Profile Nunfcer
to
Enter a full or partial species i
FIGURE 3-9. PROFILE SELECTION USING PARTIAL MATCH OF SPECIES NAME
3-16
-------
January 31 VOC SPECIATION DATA SYSTEM Tuesday
SPECIES ENUMERATION SCREEN
SAROAO Species Name CAS Nuafcer Mel Wt
90052
43257
45501
45201
46716
46719
46717
46724
46721
46718
46735
46714
45402
46742
46602
45810
B-PHELLANDREHE
B-PINENE
BENZALOEHTOE
BENZENE
BENZO (a) ANTHRACENE
BENZO (a) PYRENE
BENZO (b) FLUORANTHENE
BENZO (•) PTRENE
BENZO (g,h,i) PERTLENE
BENZO (k) FlUORANTHENE
BENZOCOPHENANTHRENE
BENZO(g.h,i) FLUORANTHENE
BENZOIC ACID
BENZOPTREHES
BENZOTHIAZOLE
BENZYL CHLORIDE
127-91-3
100-52-7
71-43-2
56-55-3
50-32-8
205-99-2
192-97-2
191-24-2
207-08-9
195-19-7
65-85-0
95-16-9
100-44-7
136.24
136.24
106.13
78.11
228.30
252.32
252.32
252.32
276.34
252.32
228.30
252.32
122.13
252.32
135.19
126.59
Select the Specit* whose ProfiI as art to bt displayed
FIGURE 3-10. SPECIES ENUMERATION SCREEN RESULTING FROM FIGURE 3-9
January 31 VOC SPECIATION DATA SYSTEM Tuesday
PROFILE ENUMERATION SCREEN
Species Nam: BENZENE
SAROAO: 45201 CAS Number: 71-43-2
Muster Profile Name Percent
1062 Benzene 100.000
1061 Nitrobenzene - Reactor and Separator Vent - Washer and Neutr 99.710
1073 Oilorobenzene • Benzene Drying Distillation 95.040
1072 CMorobanzene - Tail Gas Scrubber 56.950
0217 Coke Oven Bleat Furnace Gee 43.000
1068 Styrene - Styrene Purification 41.460
1048 CiiBsna Production • Cunene Distillation Systsu Vent 38.470
1089 Secondary Metal Production - Gray Iron Foundries - Pouring/C 34.700
1067 Styrene • Benzene Recycle 34.380
9024 Petroleua Product Storage - Average 32.410
1050 Cvclohexanone/Cyclohexanol • Phenol Hydrogenatton Process - 25.070
1000 this is a test 25.000
1066 Styrene - General 23.280
1075 Chlorobenzano - Vacuum Systea Vent 19.620
Select the Profile to display and/or print
RGURE 3-11. PROFILE ENUMERATION SCREEN - SELECTION
3-17
-------
This scrolling data screen lists all profile numbers, their name, and (In descending order) the percent
contribution of benzene they contain. To select a specific profile to view, the user should move the
highlighted bar to the profile and press the key. The screen shown In Figure 3-12 will then
appear allowing printer or file output if the Output Option has been selected. Pressing < Enter > to
continue will bring the user to the Profile Menu Screen.
The Profile Menu Screen contains the profile name, profile number, and profile data quality at the
top of the display and the Profile Menu at the bottom. The Profile Menu has either four or five options
depending on whether the VOC or PM system is in use. The VOC system has four options: (1)
Speciatlon Data, (2) SCO Assignment Data, (3) General Information, and (4) Reference^) (see
Figure 3-13). The PM system contains these four options plus an additional Mass Fraction and
Reactivity option.
If the EPA version of the SPECIATE program Is being used and the Modify option has been
selected, the Profile Menu Option to be modified should be highlighted and the < Enter> key pressed.
This will cause a 'pop-up' Edit menu to be displayed. The Edit menu gives a user the option of
changing the data, deleting the data, or adding new data. By selecting the Change option, the current
Information is displayed and the user may type over this data to change it If the Delete option is
selected, the user is asked to verify the deletion. Upon verification, the information will be deleted from
the data base. If the Add Data option Is selected, the user Is asked to verify this addition and a blank
entry screen is displayed for the user to enter the new data. When a new profile Is added, the general
information must be entered first.
The user may view the profile speciatlon information by selecting the Speciatlon Data option.
The screen shown In Figure 3-14 Is then displayed. The speciatlon information contains a list of the
species, their CAS number, and their percent contribution within the profile. The 0-30 column In the PM
speciated display refers to the Total Paniculate Measured.
By selecting the SCC Assignment option, the user may view both the original and surrogate SCC
assignments (see Figure 3-15). Original assignments refer to those SCC codes directly associated with
the profile and surrogate assignments refer to those SCC codes that for lack of their own profile are
assumed to be fairly represented by the profile they are assigned to.
3-18
-------
January 31
Spec in Nam: BENZENE
VOC SPECIATION DATA SYSTEM
PROFILE ENUMERATION SCREEN
Tuesday
SAROAO:
Nuiber
1062
1061
1073
1072
0217
1068
1048
1089
1067
9024
1050
1000
1066
1075
«201 CAS Number:
Profile Nam
Benzene
Nitrobenzene - Reector and Separator Vent - Washer and Neutr
CMorobenzeno - Benzene Drying Distillation
Chlorobenzene • Tail Gas Scrubber
Coke Oven Blast Furnace Gas
Styrene - Styrene Purification
CUBWW Production • Cuasne Distillation System Vent
Secondary Metal Production • Gray Iron Foundries - Pouring/c
Styrene - Benzene Recycle
Petroleum Product Storage • Average
Cyclohexanone/Cyclohexanol • Phenol Nydrogenation Process -
this is a test
Styrane - General
Chlorobenzene - Vacuum System Vent
71-43-2
Percent
100.000
99.710
95.040
56.950
43.000
41.460
38.470
34.700
34.380
32.410
29.070
29.000
23.280
19.620
<•> • Printer
• Export File
• Continue
FIGURE 3-12. PROFILE ENUMERATION SCREEN - OUTPUT
January 31
VOC SPECIATION DATA SYSTEM
PROFILE INFORMATION SELECTION SCREEN
Profile Number : 0217
Profile Nam : Coke Oven Blast Furnace Gas
Tuesday
Profile Data Quality : B
Profile Information Menu
Specialion
Assignment
General
References
Press <£SC> to return to previous screen
Examine the Profile's speciation percentages
FIGURE 3-13. PROFILE MENU SCREEN
3-19
-------
January 31
VOC SPECIATION DATA SYSTEM
PROFILE SPECIATION SCREEN
Tuesday
Profile
Profile
SARQAD
43201
43202
43203
4320S
43213
4S201
Nuifcer : 0217 Profile Data Quality : 1
Name : Coke Oven Blast Furnace Gaa
CAS Nuifeer
74-82-2
74-84-4
74-85-5
115-07-7
106-98-8
71-43-3
Species Name
METHANE
ETHANE
ETHYLENE
PROPENE
BUTENE
BENZENE
Nol. Ut.
16.04
30.07
28.05
42.08
56.10
78.11
X Ut.
40.90
1 40
2.80
5.50
6.40
43.00
Peek
0
o
0
n
0
Total
100.00
January 31
Press Enter to continue. Escape to return
FIGURE 3-14. PROFILE SPECIATION SCREEN
VOC SPECIATION DATA SYSTEM
PROFILE SCC ASSIGNMENT SCREEN
Profile Nuifcer f: 0217
Profile Name : coke Oven Blast Furnace Gas
Tuesday
Profile Data Quality : 8
39000701 INDUSTRIAL PROC INPROCESS FUEL PROCESS GAS CO/BLAST FURNAC
Press Enter to continue, Escape to return
FIGURE 3-15. PROFILE SCC ASSIGNMENT SCREEN
3-20
-------
The general information of a profile may be viewed by selecting the General Information option
(see Figure 3-16). The general information consists of control devices, references, and any notes
concerning the profile's development.
Upon selection of the Reference option the system will display the reference numbers and text
(see Figure 3-17). The bottom of the screen will indicate what options are available to the user. For
example, if there are more references than will fit on the screen, the user will use the option to
view the next page.
If the PM system is in use. the mass fraction and reactivity information for the profile may be
viewed by selecting the Mass Fraction option.
Once the user has finished examining this particular profile, the key may be pressed to
return to Benzene's Profile Enumeration Screen. It will be noted that this screen Is restored to its
previous state and another profile containing benzene may now be selected or the user may press the
key to return to the Species Enumeration Screen. This screen Is also restored to its previous
condition and another species beginning with "B* may be selected. Selection of another species would
cause a new profile enumeration screen to be created and displayed. It would contain a list of the
profiles containing that species and their percent contribution. By pressing the key from the
Species Enumeration Screen, the user is returned to the Profile Search Criteria Entry Screen where
another search criteria may be entered. Pressing the key from the Profile Search Criteria Entry
Screen returns the user to the Output or Modify Menu.
3.4.2 AIRS Emission Factors
If the user selects the Emission Factor option, the Emission Factor Search Criteria Entry Screen
will be displayed. Here the user has the option of locating an emission factor by SCC code or by
description. Upon entering data Into one of these two categories the SCC Enumeration Screen (see
Figure 3-3) Is displayed. This Is a scrolling data screen that contains all SCC codes, descriptions, and
emission factors matching the search criteria If the Output option has been selected, the user may print
this list to a disk file or the printer. By highlighting one of the SCC codes and pressing the
key. a spectated emission factor profile will be generated on the scrolling Speciated Profile
Screen. If there Is more than one profile assigned to the SCC code, the user will be given a pop-up
menu to select the one to use.
3-21
-------
January 31 VOC SPECIAT IOH DATA SYSTEM Tuesday
PROFILE GENERAL INFORMATION SCREEN
Profile Nunber : 0217 Profile Oati Quality : a
Profile Nam : Coke Oven Blast Furnace CM
Control Device: Uncontrolled
Referenced) : 49
Data Source : Information baaed on composite survey data and GC/MS
analysis of sampling train catch.
Preaa any key to return
FIGURE 3-16. PROFILE GENERAL INFORMATION SCREEN
ry 31 VOC SPECIATION DATA SYSTEM Tuesday
PROFILE REFERENCE DESCRIPTION SCREEN
Profile Nuifeer : 0217 Profile Data Quality : 8
Profile Name ' : Coke Oven Blast Furnace Gas
Ref * Reference Description
49 Scott, W. D., C. E. Bates, and R. H. Jans. Cheeriest Evasions fro»
Foundry Molds, Transactions of tne American Foundrynen's Society,
Volum 86, 1978, pp. 203-208.
«P> • Printer • Export File • Continue
FIGURE 3-17. PROFILE REFERENCE DESCRIPTION SCREEN
3-22
-------
The Speciated Profile Screen (see Figure 3-18) lists all species and their emission factors for the
given profile. This report may also be printed to a disk file or the printer if the Output option has been
selected. By pressing the key, the user is returned to the SCO Enumeration Screen where a
different SCO code may be selected. In this event, a new speciated profile will be displayed. By
pressing the key from the SCO Enumeration Screen, the user is returned to the Emission Factor
Search Criteria Entry Screen. If no more criteria are to be entered, the user may press the key
to return to the Output Menu.
3.4.3 Species Information
The final option on the Output menu is the Species Data option. By selecting this option, the
user is presented with the Species Search Criteria Entry Screen. The user may enter values for three
categories. These categories are: species name, species number (SAROAD in the case of VOC, or
atomic number in the case of PM), and CAS number.
If the user were to locate all species whose CAS number begins with T, a 'T would be entered
in the CAS number category (see Figure 3-19). After pressing the < Enter> key, the scrolling Species
Enumeration Screen would be displayed. This screen would list all species whose CAS number begins
with T. This screen is shown In Figure 3-20.
If the Output option was previously selected, the user may print the species listing to a disk file
or printer. If the Modify option was selected, the user may highlight the species to be modified and
press the < Enter > key. At this point, a 'pop-up* edit menu Is displayed. The edit menu gives a user
the option of changing the data, deleting the data, or adding new data By selecting the Change option,
the current Information is displayed and the user may type over this data to change it If the Delete
option Is selected, the user is asked to verify deletion. Upon verification, the species will be deleted from
the data base. If the Add Data option Is selected, the user is asked to verify this addition and a blank
entry screen Is displayed for the user to enter the new species data.
If the user presses the key from the "pop-up1 edit menu the Species Enumeration Screen
is restored. By pressing the key from the Species Enumeration Screen, the user is returned to
the Species Search Criteria Entry Screen, and pressing the key from the Species Search Criteria
Entry Screen returns the user to the Output Menu.
3-23
-------
January 31 VOC SPECIAT10N DATA SYSTEM
SPECIATED EMISSION FACTOR SCREEN
Profile Nuifeer : 1178 Emission Factor Units: TONS BURNED
Prof
-------
January 31
VOC SPECIAT10N DATA SYSTEM
SPECIES ENUMERATION SCREEN
Tuesday
SABOAD SpaciM Nam
CAS Niafeor Not Wt
43303
43305
43319
45201
43814
43S63
43201
43202
43203
43206
43801
43805
43204
43209
43812
43860
N-PROPVl ALCOHOL
N-BUTYL ALCOHOL
PEMTANOL
BENZENE
1.1.1-TRICHLOROETHANE
2-METHVL-3-HEXANONE
METHANE
ETHANE
ETHTLENE
ACETYLENE
HETNYL CHLORIDE
NCTHYLEHE BROMIDE
PROPANE
NCTHVLACETYLENE (PROPYNE)
ETHYL CHLORIDE
VINYL CHLORIDE
71-23-8
71-36-3
71-41-0
71-43-2
71-55-6
7379-12-6
74-82-8
74-84-0
74-85-1
74-86-2
74-87-3
74-95-3
74-98-6
74-99-7
75-00-3
75-01-4
60.10
74.12
88.15
78.11
133.42
114.19
16.04
30.07
28.05
26.04
50.49
173.85
44.09
40.06
64.32
62.SO
<•» • Printer
• Export rile
• Contlnuo
RGURE 3-20. EXAMPLE OF SPECIES INFORMATION RETRIEVED FROM FIGURE 3-19
3-25
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3.5 UTILITY FUNCTIONS
This section is relevant only to users of the EPA central office version of the SPECIATE program.
If a user of the EPA version selects the Utility option from the Main Menu, the Utility Menu will be
displayed. The Utility Menu has three options: Date Stamp, Backup and Print Document. The Utility
Menu is shown in Figure 3-21. In order for backups to be performed and distribution disks to be
created, the data base files must be date stamped. That is, all files must all be given a common date to
be specified by the EPA user. This date will also be encoded on a disk file. If a user tries to perform a
backup operation without having date stamped the data bases first, the backup operation will abort and
the user will be returned to the Utility Menu. The user may press from the Utility Menu to return
to the Main Menu.
3.5.1 Date Stamp
When performing a date stamp the user is asked to enter a date. The user will see the screen
shown in Figure 3-22. Following entry of a date, the data base files will be updated. The current date Is
displayed as a default and may be selected by simply pressing the key. After date stamping
the files, the EPA user will be returned to the Utility Menu.
3.5.2 Distributed Backups
By selecting the Backup option, the user may create distribution diskettes containing either (1)
the complete data base system. (2) the VOC portion of the system, or (3) the PM portion of the system.
After choosing one of the three options, the Data Backup Screen will be displayed and the user will be
asked to enter the output disk drive. The only two disk drives which may be used are A and B.
The Backup diskettes are divided Into two groups: System and Data. The System disk will be
copied first These fles must fit on a single disk. The Data disks will be copied next and may fill as
many as nine disks. The user will be prompted to enter each diskette and ft will be checked to
guarantee the correct sequence is maintained. Unformatted diskettes wfll automatically be formatted
before copying. Upon completion of the backup, the user will be returned to the UtDKy Menu.
3-26
-------
January 31
VOC SPECIATION DATA SYSTEM
Tuesday
Utility
Date Stamp
Backup
Print Manual
Press to conflns data validity
RGURE3-22. DATE STAMP SCREEN
3-27
-------
3.5.3 Print Manual
The user may print the VOC/PM Speciatlon Data System by selecting the Print Manual Option of
the Utility Menu. All of the profiles will be printed. The text, tables, and reference listings of the profiles
will not be printed. It will take about eight hours to print all profiles.
3-28
-------
TECHNICAL REPORT DATA
(Fleate reott Inunctions on the reverse before completing)
I. REPORT NO.
EPA-450/4-91-027
3.
3. RECiPIENT'S ACCESSION NO.
4. TITLE ANO SUBTITLE
Volatile Organic Compounds (VOC)/
Particulate Matter (PM) Speciation Data
System User's Manual, Version 1.4
5. REPORT OATE
October 1991
. PERFORMING ORGANIZATION CODE
7. AUTHOR(S)
Susan K. Lynch
8. PERFORMING ORGANIZATION REPORT NO.
9. PERFORMING ORGANIZATION NAME ANO ADDRESS
Radian Corporation
Post Office Box 13000
Research Triangle Park, North Carolina 27709
10. PROGRAM ELEMENT NO.
11. CONTRACT/GRANT NO.
68-DO-0125
2. SPONSORING AGENCY NAME AND AO.ORESS
Technical Support Division
OAR, OAQPS, TSD, EFMS (MD-14)
Emission Inventory Branch
Research Triangle Park, North Carolina 27711
13. TV
PORT ANO PERIOD COVERED
14. SPONSORING AGENCY CODE
IS. SUPPLEMENTARY NOTES
EPA Project Officer:
Anne A. Pope
16. ABSTRACT ~~~~"~^~~1'^——' —^^-^—^—^^^—^^^——^
This report presents instructions on the Volatile Organic
Compounds (VOC)/Particulate Matter (PM) data management system
(SPECIATE). SPECIATE contains species profiles for VOC and PM. By
applying the species profiles to either total VOC or PM emission
estimates, the weight percentage of specific VOCs or'the elemental
composition of PM can be estimated for the source categories contained
in the data base. EPA is making available the system and data base
records to agency users on one high density (1.2 MB) diskette. Other
users may download the system from the CHIEF bulletin board system on
the OAQPS Technology Transfer Network.
The purpose of this report is to document the uses and
limitations of the technical data and the usage of the system.
SPECIATE offers a technical service to air pollution control agencies
in performing preliminary estimates of air toxics emissions.
KEY WORDS ANO DOCUMENT ANALYSIS
' Elemental AnaffiEKB"
ORS
b.lOGNTIFIERS/OPEN ENDED TERMS C. COSATI Field/Group
Speciation Factors
Air Emissions Sources
Emission Factors
Volatile Organic Compounds
Data System
Air Toxics
8. DISTRIBUTION STATEMENT
Unlimited
19. SECURITY CLASS (Tilts Report I
Unclassified
21. NO. OF PAGES
68
20. SECURITY CLASS (Tins page I
Unclassified
22. PRICE
EPA form 2220-1
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