Abt
. ASSOCIATES
Final Report
SPECIATE Version 5.0
Database Development Documentation
01
Submitted to:
Dr. Marc Menetrez (E343-02)
Office of Research and Development
U.S. Environmental Protection Agency Research Triangle Park, NC 27711
Submitted by:
Abt Associates Inc.
Drs. Ying Hsu, Frank Divita, and Jonathan Dorn
6130 Executive Boulevard
Rockville, MD 20852-4907
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EXECUTIVE SUMMARY
Executive Summary
SPECIATE is the U.S. Environmental Protection Agency's (EPA) repository of speciation profiles of air
pollution sources that provide the species makeup or composition of organic gas, particulate matter (PM)
and other pollutants emitted from these sources. Some of the many uses of these source profiles include:
(1) creating speciated emissions inventories for regional haze, PM, greenhouse gas (GHG), and
photochemical air quality modeling; (2) developing black carbon assessments and particulate
carbonaceous inventories; (3) estimating air toxic pollutant emissions from PM and organic gas primary
emissions; (4) providing input to chemical mass balance (CMB) receptor models; and, (5) verifying
profiles derived from ambient measurements by multivariate receptor models (e.g., factor analysis and
positive matrix factorization).
EPA routinely uses SPECIATE data for development of air quality modeling platforms and for the
National Emissions Inventory (NEI). For the NEI, SPECIATE data are used to estimate black carbon
(elemental carbon) emissions and other species of PM and to estimate hazardous air pollutants (HAPs) for
some source categories.
SPECIATE 3.2, released in 2002, was the first electronic version, a Microsoft Access® database.
Periodically, EPA releases an updated version of SPECIATE that adds data to previous versions of the
Microsoft Access®) database. EPA also provides the data in a browser tool to allow users to browse and
download profile information without the need to use Microsoft Access®). EPA is now releasing
SPECIATE 5 .0.
The figure below shows the number of profiles added to the various releases of SPECIATE.
7,000
6,000
5,000
CO
0)
O
Q-
4,000
Ja 3,000
E
3
2,000
1,000
SPECIATE 3.2 SPECIATE 4.0 SPECIATE 4.1 SPECIATE 4.2 SPECIATE 4.3 SPECIATE 4.4 SPECIATE 4.5 SPECIATE 5.0
2002 2006 2007 2008 2011 2014 2016 2019
Version
¦ GAS ¦ PM ¦ OTHER
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EXECUTIVE SUMMARY
The development and update of SPECIATE is accomplished by a multi-office EPA Speciate Workgroup
(SWG) comprised of staff from the Office of Research and Development (ORD) and Office of Air and
Radiation (OAR) from the following laboratories and offices:
• ORD National Risk Management Research Laboratory (NRMRL)
• ORD National Exposure Research Laboratory (NERL)
• OAR Office of Air Quality Planning and Standards (OAQPS)
• OAR Office of Transportation and Air Quality (OTAQ)
SWG members select the data, quality assure the data and profiles, and coordinate on improvements to
the database structure and metadata fields. As newer SPECIATE versions are developed, improvements
are made to the process as well as the data.
Processes that have been improved in SPECIATE include the method by which the SWG evaluates
profiles for inclusion, a systematic approach to identify profile needs, updates to reference information,
and improved documentation.
EPA generated SPECIATE 5.0 by appending 370 organic gas profiles and 86 PM profiles to the
SPECIATE 4.5 database. In total, the SPECIATE 5.0 database includes 6,654 profiles. The organic gas
profiles added span a large number of different sources including oil and gas, biomass burning, mobile
sources and consumer products. The PM profiles include various combustion sources and dust. Some of
the sources complemented sources already in SPECIATE, other sources such as speciation from oil and
gas ponds, and sugar cane burning were new to SPECIATE. EPA added model-ready versions of existing
SPECIATE PM profiles to support aerosol modules currently available and being developed.
EPA made structural improvements to the SPECIATE 5.0 database to consolidate common fields and
tables. EPA expanded the metadata fields to include additional information on profile quality and to
collect data that would support the volatility basis set approach for air quality models. Additional species
properties such as vapor pressure which facilitates gas/particle partitioning were added.
The SPECIATE BROWSER has been improved in capability, accessibility, and usability. Users can
search for profiles by any of the fields associated with a profile or the species contained in the profile.
Adding profiles to SPECIATE requires many layers of review including processes to prioritize and
evaluate the data. For SPECIATE 5.0 an additional quality assessment scoring system (resulting in a
quality score or QSCORE) was developed to evaluate profiles using criteria that cuts across many aspects
of profile development and potential use such as measurement techniques, completeness and source
category needs.
Through the development of SPECIATE 5.0, ideas for continued future improvements and directions
have been discussed by the SWG. These are included in Chapter VI of this document.
In summary, the maintenance of SPECIATE requires continuous assessment. EPA SWG members have
established a process to identify and prioritize need, find sound research sources which address that need,
critically review those sources, and finally add that data to SPECIATE. This rigorous attention to
maintaining quality and relevance has established SPECIATE as a uniquely positioned source of
information for air quality analysts, modelers, researchers, specialists, as well as interested public officials
and individuals.
This report first discusses the uses and structure of the SPECIATE 5.0 database in Chapters I and II,
respectively. Chapter III identifies the major data sources and presents the methods used to develop the
new profiles not previously included in SPECIATE. Chapter IV provides important notes and comments
on the use of the profiles. Chapter V briefly discusses source profile preparation methods. Chapter VI
provides future directions and is followed by references and appendices.
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ACKNOWLEDGEMENTS
Acknowledgments
SPECIATE 5.0 is made possible by the following organizations that fund and/or provide employee
resources:
• EPA National Exposure Research Laboratory (NERL)
• EPA National Risk Management Research Laboratory (NRMRL)
• EPA Office of Air Quality Planning and Standards (OAQPS)
• EPA Office of Transportation and Air Quality (OTAQ)
The authors would like to thank the members of EPA's SPECIATE Workgroup (SWG) and those
individuals that provided data for the SPECIATE 5.0 database. The primary contact for the project is Dr.
Marc Menetrez, the EPA Task Order Contract Officer Representative (TOCOR) for this project; the
Alternate TOCOR is Dr. Madeleine Strum. The SWG is coordinated by Dr. Menetrez and staffed by air
quality professionals from the EPA's Office of Research and Development (ORD) and the Office of Air
and Radiation (OAR). As of May 2019, the committee members include:
SPECIATE WORKGROUP MEMBERSHIP, May 2019
NAME
EPA OFFICE
EPA DIVISION
EXPERTISE/SPECIALIZATION
Souad Benromdhane
OAR/OAQPS
HEID
Health Benefits of Air Quality Management
Casey Bray
OAR/OAQPS
SPPD
Emission Source Speciation
Justine Geidosch
OAR/OTAQ
ASD
Mobile Source Emissions
Ingrid George
ORD/NRMRL
AEMD
Emission Source Testing and Black Carbon
Michael Hays
ORD/NRMRL
AEMD
Emission Source Testing
Brooke Hemming
ORD/NCEA
NCEA-RTP
Climate Change and Black Carbon
Amara Holder
ORD/NRMRL
AEMD
Emission Source Testing and Black Carbon
Marc Menetrez
ORD/NRMRL
AEMD
Emission Source Speciation
Ben Murphy
ORD/NERL
CED
Secondary Organic Aerosol Modeling
Libby Nessley
ORD/NRMRL
AEMD
QA Manager
George Pouliot
ORD/NERL
CED
Emissions Modeling (Inventories and Platforms)
Havala Pye
ORD/NERL
CED
Secondary Organic Aerosol Modeling
Momei Qin
ORD/NERL
CED
Secondary Organic Aerosol Modeling
Venkatesh Rao
OAR/OAQPS
AQAD
Biomass Burning, Black Carbon Inventory and
Agricultural sources
Heather Simon
OAR/OAQPS
AQAD
Air Quality Modeling
Madeleine Strum
OAR/OAQPS
AQAD
National Emissions Inventory and Emissions Modeling
Tiffany Yelverton
ORD/NRMRL
AEMD
Air Pollution Control, Combustion, and Black Carbon
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CONTENTS
CONTENTS
Executive Summary
Acknowledgments iii
Acronyms and Abbreviations vii
CHAPTER I. Introduction 1
CHAPTER II. SPECIATE Database 7
A. Use of the Database 7
B. Database Design 7
C. Data Dictionary 13
D. Profile Quality Rating Criteria 15
E. Profile Categorization 16
CHAPTER III. Profiles Included in SPECIATE 19
A. New Profiles Included in SPECIATE 5.0 19
B. Additional EPA Speciation Data 20
C. University Research Group Speciation Data 21
D. California Air Resources Board (CARB) Speciation Profiles 22
E. Desert Research Institute (DRI) Speciation Profiles 22
F. Texas Commission on Environmental Quality (TCEQ) Speciation Profiles 22
G. Profiles Prepared from Environment Canada's National Pollutant Release
Inventory (NPRI) 23
H. Environment Canada Mobile Source Speciation Profiles 23
I. Coordinating Research Council (CRC) E-75 Diesel Exhaust Speciation
Database 23
J. SPECIATE 3.2 Legacy Profiles 24
CHAPTER IV. Important Notes and Comments Related to the SPECIATE Database 25
A. SPECIATE Database Needs Assessment 25
B. Unresolved Mixtures within Profiles 25
C. Preference of New Profiles 27
D. Identification of Species 27
E. Mass Fractions of Unmeasured Species 28
F. Renormalization of PM Profiles 30
G. Avoiding Double-Counting Compounds 31
H. Inorganic Gases in PM Profiles 32
I. Correction Factors for Oxygenated Compounds 32
J. Other Correction Factors 32
K. AE6 and Volatility Basis Set (VBS) Profiles 32
L. Data from Tunnel Studies 35
M. TOG-to-VOC RATIO 35
N. Composite PM and TOG Profiles 36
O. Molecular Weights 37
P. Quality Assurance Project Plan 37
Q. Protocol for Revising Speciation Profiles in a Published Version of the
SPECIATE Database 37
CHAPTER V. Source Profile Preparation Methods 39
CHAPTER VI. Future Directions 41
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CONTENTS
REFERENCES 43
APPENDIX A. Listing of New Profiles Added to the SPECIATE 5.0 Database A-1
APPENDIX B. Protocol for Expansion of SPECIATE Database B-1
APPENDIX C. Speciation Profiles for Example Mixtures C-1
APPENDIX D. Semi-Volatile Organic Compound Partitioning Factors and
Methodology Applied to Prepare Mobile Source Exhaust Profiles in
the SPECIATE Database D-1
APPENDIX E. Profile Quality Criteria Evaluation E-1
APPENDIX F. Description of Three Profile Categorization Fields F-1
APPENDIX G. Protocol for Developing AE6-ready PM2.5 Speciation Profiles for
Inclusion in SPECIATE G-1
LIST OF TABLES
Table 1. Descriptive Data Dictionary 9
Table 2. Description of PROFILE types 13
Table 3. Overall Objective Profile Quality Ratings 15
Table 4. Profile #2425 for Surface Coatings - General 26
Table 5. Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal
Ratio Used to Calculate the Emissions of Metal-Bound Oxygen 28
Table 6. New Species added to SPECIATE 5.0 for VBS 34
Table A-1. List of New Organic Gas Profiles (Profile Type = GAS, GAS-VBS) Added to
the SPECIATE 5.0 Database A-2
Table A-2. List of New PM Profiles (Type = PM, PM-AE6, PM-VBS) Added to the
SPECIATE 5.0 Database A-15
Table C-1. SPECIATE Profile #3141 for Mineral Spirits C-1
Table C-2. SPECIATE Profile #4439 for Xylene Mixtures C-5
Table D-1. Average Emission Rates ([j,g/km) and Distribution of Organic Species in
Medium Duty Diesel Truck Exhaust D-4
Table G-1: PM Model Species: AE6 G-2
Table G-2: Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal
Ratio Used in Equation 1 G-7
LIST OF FIGURES
Figure 1. Profiles Added to the Various Releases of SPECIATE 2
Figure 2. Flow Chart for Evaluating the Addition of Speciation Profiles to the
SPECIATE Database 5
Figure 3. SPECIATE 5.0 Data Diagram 8
Figure G-1. Regression of Ion and Atom Forms for Profiles which Contain Data for Both .... G-4
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ACRONYMS AND ABBREVIATIONS
Acronyms and Abbreviations
AAAR American Association for Aerosol Research
ACS American Chemical Society
AEMD Air and Energy Management Division, EPA
AQAD Air Quality Assessment Division, EPA
ASD Assessment and Standards Division, EPA
CARB California Air Resources Board
CAS Chemical Abstracts Service
CED Community & Ecosystem Division
CMAQ Community Multi-scale Air Quality Modeling System
CMB chemical mass balance
CRC Coordinating Research Council
CTM chemical transport model
DOE Department of Energy
DRI Desert Research Institute
EC elemental carbon
EF emission factor
ERMD Emissions Research and Measurement Division (Environment Canada)
EPA Environmental Protection Agency
ES&T Environmental Science and Technology
FID flame ionization detector
GC gas chromatography
GHG greenhouse gas
HAPs hazardous air pollutants
HDDV heavy-duty diesel vehicle
HEID Health and Environmental Impacts Division, EPA
ID identification
10 immediate office
ITN internal tracking number
IVOC intermediate volatile organic compounds
kg kilogram
km kilometer
LDDV light-duty diesel vehicle
LVOC low volatility organic compound
LVP low vapor pressure
mg milligram
MO metal-bound oxygen
MTBE methyl t-butyl ether
MW molecular weight
NAICS North American Industry Classification System
NCEA National Center for Environmental Assessment, EPA
NEI National Emissions Inventory
NERL National Exposure Research Laboratory, EPA
NMHC non-methane hydrocarbons
NMOG non-methane organic gas
NPRI National Pollutant Release Inventory (Environment Canada)
NREL National Renewable Energy Laboratory
NRMRL National Risk Management Research Laboratory, EPA
OAQPS Office of Air Quality Planning and Standards, EPA
OAR Office of Air and Radiation, EPA
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oc
OM
ORD
OTAQ
QSCORE
PAHs
PAMS
PM
PMio
PM2.5
PNCOM
POC
POA
RFC
RTP
SAROAD
SIC
SMOKE
SOA
SRS
SVOC
SWG
TAME
TAP
TC
TCEQ
THC
TOCOR
TOG
TOR
TOT
uv
VBS
VOC
ACRONYMS AND ABBREVIATIONS
organic carbon
organic matter
Office of Research and Development, EPA
Office of Transportation and Air Quality, EPA
profile quality score
polycyclic aromatic hydrocarbons
photochemical assessment monitoring station
particulate matter
particulate matter with an aerodynamic diameter <10 micrometers
particulate matter with an aerodynamic diameter < 2.5 micrometers
particulate non-carbon organic matter
primary organic compounds
primary organic aerosols
reformulated gasoline
Research Triangle Park
Storage and Retrieval of Aerometric Data
Standard Industrial Classification
Sparse Matrix Operator Kernel Emissions (EPA emissions modeling tool)
secondary organic aerosol
Substance Registry System
semi-volatile organic compounds
SPECIATE work group
t-amylmethyl ether
toxic air pollutant
total carbon
Texas Commission on Environmental Quality
total hydrocarbon
Task Order Contract Officer Representative
total organic gases
thermal optical reflectance
thermal optical transmission
ultraviolet-visible
volatility basis set
volatile organic compounds
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CHAPTER I. INTRODUCTION
CHAPTER I. Introduction
SPECIATE is the U.S. Environmental Protection Agency's (EPA) repository of organic gas and
particulate matter (PM) speciation profiles of air pollution sources (Simon et al., 2010, Simon et al.,
2018). A speciation profile provides the chemical composition of an emission source in weight percent of
PM or organic gas. Organic gas profiles may represent total organic gases (TOG), volatile organic
compounds (VOC) or a variation as described further in Chapter 2, Section C. PM speciation profiles
include data for PM of various size classes, such as PM2 5, which represents the mass of particles less than
or equal to 2.5 microns in diameter. In addition to PM and organic gas profiles, SPECIATE contains other
profiles such as for nitrogen oxides, mercury and semi-volatile organic compounds (SVOC).
Speciation data are developed through source testing by laboratories and research institutes and are often
published in journal articles. Each profile in SPECIATE is supplemented by metadata to document the
source of data. There are instances where multiple profiles are available for the same source type. In these
cases, the SWG develops composite profiles to better represent the emission source compositions (see
Chapter IV, Section M for a description of composite profiles).
Speciation profiles are used by EPA, other governmental and non-governmental agencies including
international agencies, the regulated community, and academia for a number of purposes such as: (1)
creating speciated emissions inventories for regional haze, PM, greenhouse gas (GHG), and
photochemical air quality modeling; (2) developing black carbon assessments and particulate
carbonaceous inventories; (3) estimating air toxic pollutant emissions from PM and organic gas primary
emissions; (4) providing input to chemical mass balance (CMB) receptor models; and, (5) verifying
profiles derived from ambient measurements by multivariate receptor models (e.g., factor analysis and
positive matrix factorization).
EPA routinely uses SPECIATE data for development of air quality modeling platforms and for the
National Emissions Inventory (NEI). For the NEI, SPECIATE data are used to estimate black carbon
(elemental carbon) emissions and other species of PM and to estimate hazardous air pollutants (HAPs) for
some source categories.
Periodic updates are made to the SPECIATE database to capture recent and scientifically-meritorious
VOC, TOG, and PM speciation profile data available from EPA, state agencies, peer-reviewed literature,
and other relevant data sources. Recent SPECIATE databases (i.e., versions 4.0, 4.1, 4.2, 4.3, 4.4, 4.5, and
5.0) allow for storage of important information underlying each profile (metadata such as sampling and
analysis methods, normalization procedures, profile quality ratings, etc.). SPECIATE profiles are never
removed from the database, and often multiple profiles exist for a source type representing different levels
of control, operating conditions, locations, etc.
The SWG consists of EPA staff who meet regularly to contribute and/or gather data and provide
recommendations as to which specific speciation profiles should be added to the database. They also
evaluate the profiles to be added and provide quality assurance (QA) for the database and documentation
prior to the release of the data.
The SPECIATE 3.2 database, which was released in 2002 was the first electronic version, a Microsoft
Access®) database, and contained profiles that are the result of testing and/or studies conducted in the
1980s, and in some cases, the 1970s. EPA released an updated SPECIATE database version 4.0 in
November 2006 to capture more recent VOC and PM speciation profiles developed by EPA staff and
other researchers. Since the release of SPECIATE 4.0, there have been numerous new profiles added to
the database, resulting in SPECIATE versions 4.1, 4.2, 4.3, 4.4, 4.5 and 5.0. The purpose of this report is
to document the updates that EPA applied to SPECIATE 4.5 to generate the SPECIATE 5.0 database.
The SPECIATE 5.0 database can be downloaded from the EPA website:
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CHAPTER I. INTRODUCTION
https://www.epa.gov/air-emissions-modeling/speciate (last accessed April 2019)
Figure 1 shows how the database has increased in profiles throughout the versions since the first
electronic version, SPECIATE 3.2
Figure 1. Profiles Added to the Various Releases of SPECIATE
7,000
6,000
5,000
£ 4,000
Ja 3,000
2,000
1,000
SPECIATE 3.2 SPECIATE 4.0 SPECIATE 4.1 SPECIATE 4.2 SPECIATE 4.3 SPECIATE 4.4 SPECIATE 4.5 SPECIATE 5.0
2002 2006 2007 2008 2011 2014 2016 2019
Version
I GAS ¦ PM ¦OTHER
The following is an overview of the SPECIATE 4.x versions:
SPECIATE 4.0 (2006) included a total of 4,080 PM and organic gas profiles (2,009 new profiles and
2,071 profiles carried forward from SPECIATE 3.2). SPECIATE 4.0 also included 1,360 new PM
profiles (of which 95 are simplified profiles for modeling and 47 are composite profiles) and 649 organic
gas profiles (of which 11 are composite profiles). The SPECIATE 4.1 database, which was never
officially published by EPA, included a total of 4,180 PM and organic gas profiles (with 4,080 carried
forward from SPECIATE 4.0). The primary update to the SPECIATE 4.1 database was the addition of
100 VOC profiles obtained from Environment Canada's National Pollutant Release Inventory (NPRI)
database.
SPECIATE 4.2 (2008) included an additional 408 VOC profiles and 462 PM profiles. EPA changed the
structure of the SPECIATE 4.2 database by adding a new category called OTHER gas profiles (now
referred to as "OTHER"). This category contains speciated mercury, nitrogen oxides, and SVOC which
do not fall into VOC or PM profile categories. There are 237 OTHER profiles incorporated into
SPECIATE 4.2. The SPECIATE 4.2 database and later versions also contain a new table titled "SVOC
Splitting Factors", which provides suggested SVOC partitioning factors in PM and gaseous phases based
on a Schauer et al. study (1999; see memorandum in Appendix D for more details). Note that the
partitioning factor of each SVOC species is not universal, but dependent on sampling conditions (e.g.,
temperature and pressure).
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SPECIATE 4.3 (2011) added an additional 151 volatile organic gas (including TOG and VOC) profiles,
244 PM profiles, and 10 speciated mercury profiles. The majority of the new speciation profiles
incorporated came from EPA and peer reviewed literature. Emission source sectors include internal
combustion engine exhaust from onroad vehicles and marine vessels, gasoline and its evaporative
emissions, ethanol fuel production, the pulp and paper industry, and several other stationary sources.
Additionally, numerous profiles were added to support PM speciation compatibility with the AE6 aerosol
module in the Community Multi-scale Air Quality (CMAQ) photochemical model (versions 5.0 and
later). This model requires emissions of particulate non-carbon organic material (PNCOM), particulate-
bound water, ammonium, sodium, chloride and 8 trace metals as distinct model species using the
approach in Reff et al. (2009). SPECIATE data can be used to support other mechanisms in additional air
quality models.
SPECIATE 4.4 (2014) includes comprehensive speciation of TOG profiles from oil and gas fugitive
emissions, gasoline vehicle exhaust, VOC emissions from the dairy industry (including silages, other
feedstuffs, and animal waste), gasoline vapor from enclosed fuel tanks, PM profiles from the Kansas City
Light-Duty Vehicle Emissions Study (EPA, 2008), outdoor wood boiler aerosol emissions, and
commercial aircraft jet engine PM emission profiles. In total, there were an additional 104 volatile
organic gas profiles and 32 PM profiles included in the SPECIATE 4.4 database.
SPECIATE 4.5 (2016) focuses on the incorporation of individual and composite volatile organic gas and
PM profiles from the oil and natural gas sector, motor vehicle exhaust, biomass combustion, waste
incineration, and tire and break wear emissions. This database also includes "model-ready"1 PM profiles
following the method described in Reff et al. (2009).
SPECIATE 5.0 (2019) adds 370 gas profiles and 86 PM profiles which include 13 profiles to support the
volatility basis set (VBS) approach in air quality modeling. In addition, 212 species (that were contained
in the consumer products profiles added to SPECIATE 5.0) are added. The database updates include
major structural changes by merging common tables (PM, Gas, OTHER profiles) into one PROFILES
table. Similarly, the PM SPECIES, GAS SPECIES, and OTHER SPECIES tables are combined into the
SPECIES table, and KEYWORD and REFERENCE tables into the KEYWORD REFERENCE table.
Additional information of the SPECIATE 5.0 data tables can be found in Figure 3 and Table 1. As part of
the structural changes, the SWG also added multiple new metadata fields, e.g., categorization fields, to
assist users searching for profiles, master pollutant emission rate, an additional profile quality score
(QSCORE), species emission rate for all profile types, organic matter to organic carbon ratio, and mass
overage (associated with reconstructed PM mass). For each chemical specie, vapor pressures and carbon
to oxygen ratios were added. Corrections were made to the NonVOCTOG data field to properly
characterize those species (such as siloxanes) that are exempt per the regulatory definition of VOC but
were incorrectly characterized as VOC in previous versions of the database. In addition, SPECIATE 5.0
provides the workbooks used to translate the data from the original source into the SPECIATE profile
format for uploading into the database. Workbooks can be downloaded from EPA's SPECIATE page
https://www.epa.gov/air-emissions-modeling/speciate (last accessed April 2019).
Figure 2 depicts 'The Flow Chart for Evaluating the Addition of Speciation Profiles to the SPECIATE
Database." It lists a step-by-step pathway of responsibilities for identifying and evaluating source
emissions study findings for inclusion into SPECIATE. Figure 2 illustrates the many layers of review and
process facilitation that documents the evaluated quality of prioritized profiles going into SPECIATE.
The process starts when a library search is conducted by library staff under the direction of the EPA SWG
members. Keywords and cursory quality directives are used to isolate relevant literature. Literature is then
1 Model-ready PM profiles refer to PM profiles that are compatible with the requirements for CMAQ versions 5.0
and later.
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CHAPTER I. INTRODUCTION
screened by SWG members and feedback is often requested and received from the SWG and EPA at
large. Publications are sought which describe and document research studies of organic gas and respirable
PM speciation profiles of air pollution sources which meet the highest standards of quality assessment,
completeness, reproducibility, represent well planned and conducted efforts, and address areas of research
designated as important to SPECIATE. Unusable publications are discarded at this point as well as after
additional reviews are conducted (Bray et al. 2017 and Simon et al. 2018).
An initial review is conducted by EPA and Abt and usable publications are passed along for further
evaluation; unusable publications are discarded. Potentially usable publications or other data sources are
entered in a "Master Evaluation" spreadsheet for further prioritization. Figure 2 also depicts those
functions that are currently shared between the EPA SWG group and the contractor (yellow highlight).
Those potentially usable publications will undergo the generation of a workbook, once selected by the
SWG. The workbook is an accompanying compendium of data from each profile, organized and made
available for later review and data use efforts. If the publication covers multiple experiments or sources,
the workbook may include multiple profiles. It may also include a composite across different experiments
or sources that average the data across individual experiments or sources.
The initiative to update SPECIATE to Version 5.0 produced the following total number of profiles and
unique species:
• 6,654 PM, GAS, and OTHER profiles;
• 2,814 unique species; and
• 198 PM-AE6 profiles.
Note: PM-AE6 profiles are used as inputs to the aerosol module of the CMAQ photochemical model
(see Appendix G for details).
In addition to the Microsoft Access®) SPECIATE database, EPA provides the workbooks and additional
documentation (in cases where a published reference or internet-accessible report is not available) on the
SPECIATE page of the air emissions modeling platform website, https://www.epa.gov/air-emissions-
modeling (last accessed April 2019).
SPECIATE is an ongoing project that supports EPA research, scientific assessments, regulation
development and enforcement. The SWG has identified and prioritized numerous datasets for which
profiles will be developed and added to future versions of SPECIATE. Comments and questions based on
review of the database and documentation are welcome and may be directed to https://www.epa.gov/air-
emissions-modeling/forms/contact-us-about-air-emissions-modeling (last accessed April 2019).
The remainder of this report discusses the new structure and use of the SPECIATE 5.0 database in
Chapter II, and then details the development of the profiles and supporting tables in Chapter III.
Comments on the use of the profiles appear in Chapter IV, and Chapter V briefly discusses source profile
preparation methods. Chapter VI provides the references for this report. Tables A-l and A-2 of Appendix
A provide a summary of the organic gas and PM profiles added to the SPECIATE 5.0 database,
respectively. Appendix B provides the original protocol for preparing profiles for the future versions of
the SPECIATE database that was used to support earlier versions. Appendix C provides speciation
profiles for unresolved mixtures of compounds listed as a single species. Appendix D provides SVOC
partitioning factors and the methodology applied to prepare mobile source exhaust profiles in the
SPECIATE database. Appendix E outlines the QSCORE evaluation framework which is meant to guide
the reviewer to assign quality value points to the areas of the study deemed most important for use in
SPECIATE. Appendix F summarizes three profile categorization fields. Appendix G describes the
protocol for developing AE6-ready PM2.5 speciation profiles for inclusion in SPECIATE.
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CHAPTER I. INTRODUCTION
Figure 2. Flow Chart for Evaluating the Addition of Speciation Profiles to the SPECIATE
Database
r
Insert Data into SPECIATE
r
SPECIATE Workgroup Final QA
SPECIATE Release
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CHAPTER II. SPECIATE DATABASE
CHAPTER II. SPECIATE Database
This chapter describes the organization of the SPECIATE 5.0 database. This includes subsections on the
use of the database, the data dictionary, profile quality rating criteria, and profile categorization.
A. Use of the Database
The SPECIATE 5.0 database is a data repository housed in a Microsoft Access®) database file that
contains the new profiles from the current SPECIATE 5.0 process and all previous versions. In order to
use the SPECIATE 5.0 database, Microsoft Access 2002® or a newer version must be installed. The
current SPECIATE database and other relevant documentation can be downloaded from EPA's Air
Emissions Modeling website, https://www.epa.gov/air-emissions-modeling {last accessed April 2019).
The direct link to the SPECIATE page is: https://www.epa.gov/air-emissions-modeling/speciate (last
accessed April 2019). To facilitate inspection of the data by persons without detailed database
manipulation skills, queries are available that link the key PROFILES, SPECIES,
SPECIESPROPERTIES, and KEYWORD REFERENCE tables together to allow the user to view the
fields in these tables when the queries are run. The View_GAS_Profiles query has a filter to display the
organic gas profiles [TOG, reactive organic gas (ROG), VOC, non-methane organic gas (NMOG), and
non-methane hydrocarbons (NMHC)]. The View_PM_Profiles query allows the user to view all PM
profiles.
The data may also be obtained through the SPECIATE 5.0 data browser on EPA's SPECIATE webpage.
where all fields in the SPECIATE database are provided. This new web-based data browser, designed
using the Qlik® platform (https://www.qlik.com/us), allows users to view and filter profile data, including
the weight percents of species, from any metadata field and export selected records into Microsoft
Excel®). In addition, users of the browser can create custom tables that provide only the fields of interest
and can view profile weight percents for individual profiles in a stacked bar chart format for visualization
and comparisons across profiles.
B. Database Design
The SPECIATE 5.0 database design appears in Figure 3. The design is based on suggestions from the
October 2002 meeting of the SPECIATE Expert Panel held at the American Association for Aerosol
Research conference in Charlotte, NC, as well as additional recommendations provided by EPA over the
years.
The PROFILE TYPE field distinguishes between different types of profiles. Previous versions of
SPECIATE had "GAS" profiles "PM" profiles and "OTHER GAS" (mercury, NOx, SVOC). Additional
types were added in SPECIATE 5.0 to delineate those that are associated with specific air quality
modeling aerosol parameterizations, and "OTHER GAS" was changed to "OTHER." The SPECIATE 5.0
database has PROFILE TYPE values of: GAS, PM, OTHER, PM-SIMPLIFIED, PM-AE6, PM-VBS
and GAS-VBS. These are described in the data dictionary (Subsection C).
PM profiles may be expressed over any PM size range (i.e., PM particle size ranges are not pre-
determined). This capability is provided through the upper- and lower-size limit fields in the PROFILES
table. In instances in which multiple profiles (arising from multiple size distributions) result from a single
study, the particle size range will be explicitly designated in the table. The SPECIATE 5.0 database can
therefore accommodate species size distributions for any range. Future studies that require more particle
size resolution can be accommodated, consistent with the expectations of future research.
The use of PROFILE CODE as the primary key for the profiles table has been retained from the previous
versions of SPECIATE. This is the unique logical key when accessing common tables.
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A REGION field is intended to house information on the geographic testing locale of certain profiles. For
example, the VQC profiles based on Environment Canada's NPRI database can be identified by two-letter
province abbreviations under the Region column in the PROFILES table (e.g., BC stands for British
Columbia) or gas profile numbers 7100 - 7199. NORM BASIS indicates the aggregation of species by
which the profile has been normalized [e.g.. TOG, VOC, and PM with an aerodynamic diameter equal to
or less than 10 micrometers (PMio)]. For the case where both a PM and a GAS profile have been
developed from the same study, the SIBLING field is used to identify the associated profiles.
The fields UNCERTAINTY PERCENT, UNCERTAINTY METHOD, and ANALYTICAL METHOD
(see Table 1 and subsection C below) in the SPECIES table store species-specific uncertainty values,
uncertainty methods, and analytical methods, respectively.
Figure 3. SPECIATE 5.0 Data Diagram
3*3 Relationships
0
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Table 1. Descriptive Data Dictionary
Field Name
Data Type
Length1
Description
PROFILES Table
PR0FILE_C0DE
Text
10
Profile Code - alphanumeric. Ideally less than 7 characters for mobile profiles
and less than 10 characters for others due to emissions model (e.g., SMOKE)
field length limitations
PROFILE_NAME
Text
255
Profile Name
PROFILE_TYPE
Text
20
Indicates type of profile: PM-AE6, PM-VBS, PM-Simplified, PM, GAS, GAS-
VBSand OTHER
MASTER_POLLUTANT
Text
25
Indicates the pollutant to be used in calculation.
QSCORE
Number
2
Profile quality score out of 30 points total. 20-30 = excellent. 12-19 = good. 5-
11 = fair. Less than 5 = poor.
QUALITY
Text
3
Overall Quality Rating (A-E) based on Vintage Rating and Data Quantity
Rating, see Chapter II.D for an explanation
CONTROLS
Text
150
Emission Controls Description
PROFILE_DATE
Date/Time
10
Date profile added (MM/DD/YYYY)
PR0FILE_N0TES
Memo
Notes about the source and how data were put together. Examples include
method for compositing, descriptions about the overall procedures and/or
study purpose
TOTAL
Number
6
Sum of species percentages for a given profile, excluding organic species,
inorganic gases, and elemental sulfur in individual PM profiles (see Chapter
IV.G "Avoiding Double Counting Compounds" of this report for rationale).
TEST_METHOD
Memo
Description of sampling/test method for overall profile
NORMALIZATION_BASIS
Text
100
Description of how profile was normalized (see Chapter IV.F for details)
0RIGINAL_C0MP0SITE
Text
2
Specifies whether the profile is original, composite of SPECIATE profiles or
study composite. Allowed values: 'C','0','SC'. The option for study composite,
SC, added in SPECIATE5.0, means composite was developed in the study.
STANDARD
Yes/No
1
Indicates whether the profile is provided by EPA SPECIATE (standard) or
user-added. The database is constructed to allow users to add profiles.
INCLUDEJNORGANIC GAS
Yes/No
1
Indicates the presence or absence of inorganic gas species in this profile (e.g.,
sulfur dioxide, hydrogen sulfide, oxides of nitrogen, etc.)
TEST_YEAR
Text
50
Indicates year testing was completed
JUDGEMENT_RATING
Number
4
Subjective expert judgement rating based on general merit (see Chapter II.D
for an explanation)
VINTAGE_RATING
Number
4
Vintage based on TEST_YEAR field (see Chapter II.D for an explanation)
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Field Name
Data Type
Length1
Description
DATA_QUANTITY_RATING
Number
4
Data sample size rating based on number of observations, robustness (see
Chapter 11. D for an explanation)
REGION
Text
50
Geographic region of relevance
SAMPLES
Text
255
Number of samples (separate experiments or measurements) used to make
the profile.
LOWER_SIZE
Number
5
Identifies lower end of aerodynamic diameter particle size, micrometers
UPPEFLSIZE
Number
5
Identifies upper end of aerodynamic diameter particle size, micrometers
SIBLING
Text
25
GAS or PM Profile number taken from the same study, if exists
VERSION
Text
5
SPECIATE database version that a profile was added to
TOG_to_VOC RATIO
Number
6
Ratio of TOG mass to VOC mass, computed as:
100%/(100%-sum(nonVOC)%)
TEMP_SAMPLE_C
Number
6
Temperature while samples were taken, in degrees Celsius
RH_SAMPLE
Number
6
Relative humidity while samples were taken.
PARTICLE_LOADING_ug_per_m3
Number
6
PM loading during sampling in units of micrograms/m3
ORGAN I C_LOAD IN G_ug_per_m3
Number
6
Organic loading during sampling in units of micrograms/m3
CATEGORY_LEVEL_1_Generation_Mechanism
Text
255
The mechanism by which emissions are generated by the emissions source.
(See Appendix F for details)
CATEGORY_LEVEL_2_Sector_Equipment
Text
255
This category provides more detail on the emissions generation category by
including the sector and/or equipment or process used to generate the
emissions. (See Appendix F for details)
CATEGORY_LEVEL_3_ Fuel_Product
Text
255
This category provides the highest level of detail for the profile categorization.
(See Appendix F for details)
MASTER_POLLUTANT_EMISSION_RATE
Number
6
PM or GAS emission rate, if available
MASTER_POLLUTANT_EMISSION_RATE_UNIT
Text
50
PM or GAS emission rate units, if available
ORGANIC MATTER to ORGANIC CARBON RA
Number
4
OM/OC ratio to calculate OM emissions. OM/OC ratio of 1.25 for motor vehicle
TIO
exhaust, 1.4 for coal combustion, 1.7 for biomass combustion (other than
wood fired boilers), 1.4 for wood fired boilers and all others, with some
exceptions.
MASS_OVERAGE_PERCENT
Number
6
Sum of species percentages that is over 100% calculated only for PM_AE6
profiles for which the mass of the measured OC and computed PNCOM was
reduced so that the AE6 profile would not exceed 100%
CREATED BY
Text
50
Person who added this profile
CREATED DATE
Date/Time
Date the profile was added
MODIFIED BY
Text
50
Person who modified this profile
MODIFIED DATE
Date/Time
Date the profile was added
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Field Name
Data Type
Length1
Description
REVIEWED BY
Text
50
Person who reviewed this profile
REVIEWED DATE
Date/Time
Date the profile was reviewed
SPECIES Table
PR0FILE_C0DE
Text
10
Unique Identifier links to PROFILES table.
SPECIES J D
Number
5
Species Identifier (Same as in SPECIES_PROPERTIES table)
WEIGHT_PERCENT
Number
6
Weight percent of pollutant (%)
UNCERTAINTY_PERCENT
Number
6
Uncertainty percent of pollutant (%)
UNCERTAINTY_METHOD
Memo
64
Description of method used to calculate uncertainty
ANALYTICAL_METHOD
Text
100
Description of analytical method (e.g., X-ray fluorescence spectroscopy, ion
chromatography)
PHASE
Text
50
Indicate whether emissions were measured for PM, gaseous, or both phases.
SPECIES_EMISSION_RATE
Number
6
Species emission rate
SPECIES_EMISSION_RATE_UNIT
Text
50
Species emission rate units (e.g., mg/mile)
KEYWORD_REFERENCE Table
PR0FILE_C0DE
Text
10
Unique Identifier links to PROFILES table.
DATA_ORIGN
Text
50
Source of data (e.g., EPA Air Pollution Prevention and Control Division
(APPCD),
Schauer, CARB, DRI, NPRI, Literature)
REF_PRIMARY
Yes/No
Designates a reference as primary. When a profile is based on multiple
references, this field allows one reference to be tagged as the primary
reference.
REF_DESCRIPTION
Memo
Stores the descriptive information about the profile.
REF_DOCUMENTS
Memo
Complete reference citation. Some profiles have multiple citations such as
reports and journal articles.
KEYWORD
Text
Keywords describing a profile.
SPECIES_PROPERTIES Table
SPECIES J D
Number
9
Unique Identifier (Link to SPECIES table)
CAS
Text
50
Chemical Abstracts Service (CAS) number assigned to pollutant (with
hyphens) (blank if no CAS)
EPAJD
Text
50
EPA Chemical Identifier; provided by EPA Substance Registry System (SRS)
for species without CAS numbers
SAROAD
Text
5
Storage and Retrieval of Aerometric Data (SAROAD) code
PAMS
Yes/No
1
Is PAMS pollutant? (Yes or No)
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Field Name
Data Type
Length1
Description
HAPS
Yes/No
1
Is Hazardous Air Pollutant (HAP)? (Yes or No) HAPs are defined in in the
Clean Air Act, Section 112(b), changes to that list are in the Code of Federal
Reaulations (CFR), Title 40, Part 63, see https://www.epa.aov/haps/what-are-
hazardous-air-pollutants for current list.
NAME
Text
255
Species Name
SYMBOL
Text
9
Standard chemical abbreviation
SPEC_MW
Number
6
Species molecular weight
NonVOCTOG
Yes/No
1
Is this species regarded as a volatile organic compound (VOC)? The VOC
definition is from 40 CFR. §51.100
NOTE
Memo
250
Note (notes) about the SPECIES J D or its properties
SRSID
Text
50
EPA SRS Chemical Identifier
Molecular Formula
Text
50
Molecular formula
OXYGEN_to_CARBON_RATIO
Number
Ratio of oxygen atoms to carbon atoms
Smiles Notation
Text
10
Smiles notation
VP_Pascal_EPI
Number
Vapor Pressure in units of Pascals from the EPISUITE model (recommended
by SWG member Ben Murphy, EPA/ORD/NERL)
VP_Pascal_UM
Number
Vapor Pressure in units of Pascals from UManSysProp tool (uses the
EVAPORATION algorithm, slightly updated)
http://umansysprop.seaes.manchester.ac.uk/tool/vapour_pressure
1 Length - maximum number of characters allowed.
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C. Data Dictionary
The SPECIATE 5.0 database is a Microsoft Access®) relational database containing four tables as
described in Table 1 and Figure 3.
• The PROFILES table includes, but is not limited to, profile code, name, notes on the profile, and
descriptive information about the profile.
• The PROFILES table has a distinct set of profile types (see Table 2) (fieldname is PROFILE TYPE).
A profile would be in only one of these categories: GAS, PM, OTHER, PM-SIMPLIFIED, PM-AE6,
PM-VBS and GAS-VBS. Profiles with type equal to "PM-SIMPLIFIED" are PM2.5 profiles that
support the AE5 Aerosol Module in CMAQ; PM-AE6 profiles are PM2.5 profiles that support the AE6
aerosol module in CMAQ. PM-AE6 profiles include additional species that are not typically
measured such as PNCOM and particulate water. A protocol to create a PM-AE6 profile is provided
in Appendix G. Two new profile types, GAS-VBS and PM-VBS were added to SPECIATE 5.0,
though there are very few actual profiles of these types. These few VBS profiles are introduced in
SPECIATE5.0 at the same time the CMAQ VBS aerosol mechanism is being developed by
EPA/ORD researchers. This has helped to identify database needs to support additional metadata and
to set the stage for producing additional VBS-profiles in future SPECIATE versions. PM profiles
(without the dash) are any PM profile that is not one of the other categories and was the original type
of all PM profiles prior to creating PM profiles that are "model ready" in SPECIATE. The profile
types are defined below.
Table 2. Description of PROFILE types
Profile Type
Definition
GAS
Organic gas profiles. They can be TOG, NMOG, THC, VOC, and NMHC profiles, depending on the
available species and analytical methods.
GAS-VBS
Organic gas profiles to support the volatility basis set (VBS) approach in air quality modeling such as
CMAQ. These are typically profiles for which the raw measurement data are aggregated and/or non-
measured species are derived from the measured species.
PM
Particulate matter (PM) profiles include data for PM of various size classes, such as PM2.5, which
represents the mass of particles from 0 to 2.5 microns in diameter.
PM-SIMPLIFIED
PM2.5 profiles that support the AE5 Aerosol Module in CMAQ.
PM-AE6
PM2.5 profiles that support the AE6 aerosol module in CMAQ. PM-AE6 profiles include additional species
that are not typically measured such as PNCOM and particulate water.
PM-VBS
PM profiles to support the VBS approach in air quality modeling.
OTHER
OTHER profiles are those that do not fit in the organic gas or PM categories. Examples of the OTHER
profiles are nitrogen oxides (nitric oxide (NO), nitrogen dioxide (NO2), nitrous acid (HONO)) and
speciated mercury (elemental and oxidized mercury).
• Gas profiles can be TOG, NMOG, THC, VOC, and NMHC profiles, depending on the available
species and analytical methods. Information on whether the profile is for TOG, NMOG, VOC,
NMHC is provided in the MASTER POLLUTANT field. TOGs are compounds of carbon, excluding
carbon monoxide, carbon dioxide, carbonic acid, metallic carbides or carbonates, and ammonium
carbonate. VOC contain similar compounds as TOGs, except VOC exclude compounds that have
negligible photochemical reactivity (i.e., exempt compounds). The EPA definition of VOC and a list
of exempt organic gases are available at http ://www.ecfr.gov/cgi-bin/text-
idx?SID=b77fdl7146a534c225c8557b5ed4a469&node=40:2.0.1.1.2.3.8.1&rgn=div8 (lastaccessed
April 2019).
Below are the relationships of TOG, VOC, NMOG, THC, and NMHC:
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TOG = VOC + exempt compounds (e.g., methane, ethane, various chlorinated fluorocarbons,
acetone, perchloroethylene, volatile methyl siloxanes, and other compounds listed in the
regulatory definition of VOC provided below).
TOG means "compounds of carbon, excluding carbon monoxide, carbon dioxide, carbonic acid,
metallic carbides or carbonates, and ammonium carbonate." TOG includes all organic gas
compounds emitted to the atmosphere, including the low reactivity, or "exempt VOC"
compounds (e.g., methane, ethane, various chlorinated fluorocarbons, acetone, perchloroethylene,
volatile methyl siloxanes, etc.). TOG also includes low volatility or "low vapor pressure" (LVP)
organic compounds (e.g., some petroleum distillate mixtures). TOG includes all organic
compounds that can become airborne (through evaporation, sublimation, as aerosols, etc.),
excluding carbon monoxide, carbon dioxide, carbonic acid, metallic carbides or carbonates, and
ammonium carbonate.
VOC means any compounds of carbon that participate in atmospheric photochemical reactions,
excluding methane, ethane, acetone, carbon monoxide, carbon dioxide, carbonic acid, metallic
carbides or carbonates, and ammonium carbonate. VOC, additionally, exclude numerous exempt
compounds that can be found in the Electronic Code of Federal Regulations under Title 40,
Chapter I, Subchapter C, Part 51, Subpart F,§51.100. A direct link is here:
http: //www. ecfr. gov/cgi-bin/tcxt-
idx?SID=b77fdl7146a534c225c8557b5ed4a469&node=40:2.0.1.1.2.3.8. I&rgn=div8.
The list of exempt compounds is updated when new compounds are added through rulemaking.
TOG = NMOG + methane
THC = NMHC + methane [contain only hydrocarbons (i.e., not oxygenated compounds like
aldehydes) due to gas chromatography-flame ionization detector (GC/FID) measurement
technique]
THC means organic compounds, as measured by gas chromatography-flame ionization detector
(GC-FID). Notably, an FID measures carbon and hydrogen.
NMOG = NMHC + oxygenated compounds
• The PROFILES table also contains OTHER profiles. OTHER profiles are those that do not fit in the
organic gas or PM categories. Examples of the OTHER profiles are nitrogen oxides (nitric oxide
(NO), nitrogen dioxide (NO2), nitrous acid (HONO)) and speciated mercury (elemental and oxidized
mercury).
• The SPECIES table includes the species identification number, the profile code associated with the
species, the percentage of the species in the profile, the uncertainty associated with the percentage
value, the method used to determine uncertainty, and a description of the analysis method used to
determine the species percentage in the profile.
• The KEYWORD REFERENCE table includes keywords and information that characterizes the
reference documents associated with the profiles, including whether or not a particular reference is
the primary reference (thus allowing multiple and unlimited references for any profile). This table
includes descriptive keywords of profiles. This information can be used in keyword-based searches
for profiles.
• The SPECIES PROPERTIES table includes the identifying numbers associated with the compounds
that are species in the database, as well as other characteristic information such as molecular weight.
• The MNEMONIC table includes abbreviated profile names used in CMB receptor models.
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D. Profile Quality Rating Criteria
SPECIATE is a legacy application that the EPA and other environmental stakeholders have used for
many years. The new profiles added to SPECIATE 4.0 and later versions were developed based on
datasets that have become available since the release of SPECIATE 3.2, as described in Chapter III. This
report subsection explains rating criteria that the SWG developed for the new profiles added to
SPECIATE 4.0 and later versions. These ratings are meant to be used for comparing the new profiles
relative to one another. In general, the SWG believes it is useful to compare a rating based on the number
of samples and vintage of the data since profiles created from more tests may be more robust and newer
data are more representative of today's emission sources and ever improving measurement techniques.
However, one should also consider the Judgement Rating (expert judgement) and NOTES field when
selecting profiles for use in their particular application.
The profile ratings developed for the source profiles are based on the following criteria:
• VINTAGE RATING (profile vintage) - the vintage of the profile which reflects measurement
technology and methodology. For profiles before year 1980, score = 1; 1980-1990, score = 2; 1991-
2000, score = 3; 2001-2005, score = 4; and 2006-Present, score = 5. The data are housed in the
VINTAGE RATING field in the PROFILES table.
• DATA QUANTITY RATING (Data sample size) - assigned a " 1" (poor) to "4" (excellent) rating. This
category is rated based on the number of samples: # of samples > 10, score = 4; 5-9 samples, score =
3; 3-4 samples and composite samples, score = 2; 1-2 or unknown # of samples, score = 1. The data
are housed in the DATA QUANTITY RATING field in the PROFILES tables.
• QUALITY (Overall Objective Profile Quality Rating) - assigned a value of "A" (highest quality) to
"E" (lowest quality) to each non-legacy profile based on the "Quality Score " calculated as the
"VINTAGE RATiNG" x "DATA QUANTITY RATING/' Table 3 shows the range of quality scores
that are mapped to each overall profile quality rating. The overall subjective profile quality rating is
found in the PM and Gas profile tables under the field named QUALITY.
Table 3. Overall Objective Profile Quality Ratings
Profile Quality
Quality Score Ranges
A
17-20
B
13-16
C
9-12
D
5-8
E
<5
Note that ratings are not provided for the composite profiles since these profiles are developed by
combining data for two or more individual profiles that have different scores for the same rating
category (see Chapter IV Section N for the description of composite profiles). Also, ratings are
not provided for the simplified profiles. The user should refer to the ratings for the individual
profiles used to develop the composite and simplified profiles.
Legacy profiles originating from SPECIATE 3.2 do not have entries for VINTAGE RATING or
DATA QUANTITY RATING (or JUDGEMENT RATING shown below); however, they retain
their legacy quality rating expressed numerically (5 = highest quality, 1= lowest quality). The
SPECIATE 3.2 documentation does not identify how the quality ratings were selected.
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JUDGEMENT RATING (expert judgement) - assigned a "1" (poor) to 5' (excellent) rating
based on the information underlying each profile, including but not limited to:
- Profile composition compared with majority of other profiles of the same emission source;
- Relative ratios of species within the profile;
- Sum of the speciated mass fractions;
- Normalization basis (profiles based on the sum of species may have only targeted specific
compounds and may therefore not be complete.);
- Supporting documentation;
- Source of data (e.g. highly-regarded peer-reviewed journals and reports or well-written
documents by acknowledged experts in the field); and
- State-of-the-art data collection and analysis methods used whenever data are obtained.
Many of these items are discussed in more detail in Chapter III. The complexity of each profile precluded
the development of an objective rule by which to assign the JUDGEMENT RATING. These inherently
qualitative values are assigned by the principal investigator for profiles obtained from the DRI, by Abt
Associates technical staff, or per the guidance of the SWG. EPA SWG members, DRI and Abt Associates
all have extensive experience in source testing for speciation or processing speciated data for emissions
inventories, toxic emissions assessment, photochemical modeling, and source-receptor modeling. The
technical staff has published numerous peer-reviewed papers and prepared speciation profiles and
methodologies for air quality management agencies. Owing to the subjective nature of this rating,
JUDGEMENT RATING is not a component of the Overall Objective Profile Quality Rating. The overall
quality rating and its constituent ratings, as well as the expert judgement rating, are available to the user
and auditor for their consideration. Users may consider the ratings as well as the reference and summary
information about the profiles housed in the profile tables to determine the suitability of a profile to their
needs.
For the new profiles added to the SPECIATE 5.0 database, the SWG has developed a new quality rating
field called QSCORE (Quality SCORE) in the PROFILES table. The QSCORE provides an evaluation
framework to easily recognize and assign value points to indicators of a strong, well planned and
executed study, which is presented in a complete and logical manner. A point to each question adds-up to
an evaluation score. An ideal score would have a total of 30 (Data from Measurements) or 29 (Data from
other Methods) points. Each point or points is additive, influencing, but not necessarily distinguishing the
study. The publication or report should be ranked as high as possible for inclusion into the SPECIATE
database. The QSCORE total points are valued as follows:
20-30 = excellent
12-19 = good
5-11 = fair
<4 = poor
Each QSCORE is added to the PROFILES table in the SPECIATE Database. See Appendix E. Profile
Quality Criteria Evaluation.
E. Profile Categorization
The SWG added three profile categorization fields to the PROFILES table to provide readily searchable
metadata about the emission source covered by the profile. The fields describe the emission source in
terms of emission generation mechanism (level 1), sector and/or equipment (level 2) and fuel and/or
product (level 3). These categorization fields are added to help users to identify and group profiles from
similar sources and search for profiles. The categorization has been developed for use in the downstream
processing of PM speciation profiles for air quality modeling. Currently, profiles for the AE6 mechanism
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for CMAQ must be created manually and then put into SPECIATE. Efforts have begun to enhance the
Speciation Tool, a software program which creates model-ready profiles for input into emissions
modeling software, to create AE6 mechanism profiles. This tool will use the profile category fields to
assign the appropriate organic matter to organic carbon ratio (OM-to-OC ratio) which is necessary for
computing the species needed for AE6 PM profiles. This ratio is dependent on the type of source and
could be assigned using the three categorization fields (See Appendix F. Description of Three Profile
Categorization Fields).
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CHAPTER III.
CHAPTER III. PROFILES INCLUDED IN SPECIATE
Profiles Included in SPECIATE
Speciation data and profiles obtained from EPA, California Air Resources Board (CARB), DRI, Texas
Commission on Environmental Quality (TCEQ), Environment Canada, Coordinating Research Council
(CRC), National Renewable Energy Laboratory (NREL), and numerous peer-reviewed journal articles
were considered for inclusion in the SPECIATE 4.0 through 5.0 databases.
A list of new speciation profiles added to the SPECIATE 5.0 database, as of May 2019, is shown in
Appendix A. Users should refer to the SPECIATE database for the full list of speciation profiles. The
following subsections describe significant datasets from which the SWG obtained profiles. Subsection A
contains new speciation profiles included in the SPECIATE 5.0 database. All other subsections in this
chapter identify the profiles carried forward from the SPECIATE 4.0 through 4.5 databases.
During the development of the SPECIATE database, the SWG identified hundreds of peer-reviewed
journal articles and technical reports to evaluate for use in developing profiles for SPECIATE. The SWG
prioritized the datasets, with the highest priority given to EPA data as well as the data selected for
SPECIATE 5.0 listed in Section A below. The high-priority datasets were further analyzed for
completeness of information for profile development, the number of profiles that could be developed,
priorities for source categories for which profiles previously were not available or for which improved
profiles were needed, and the level-of-effort required to process the datasets.
In addition, the SWG continues to prepare guidance to assist profile data collectors on how to collect and
present source profile data to maximize their utility to SPECIATE users, to assist future SPECIATE
managers in assessing whether the data should be incorporated, and to facilitate the process for preparing
profiles in SPECIATE format. An initial protocol for expansion of the database was originally developed
to support an earlier version of SPECIATE and is presented in Appendix B. A separate document
"SPECIATE: Guidelines for Data Developers" was developed using Appendix B as a starting point and
is available on the SPECIATE webpage. These guidelines help engage and inform the research
community about the content and quality consideration of data so that the EPA can consider these data for
inclusion into SPECIATE.
A. New Profiles Included in SPECIATE 5.0
SPECIATE 5.0 includes new profiles from EPA, CARB, Wyoming Department of Environmental
Quality, DRI, and the scientific literature. Some of these are discussed here.
The EPA SWG developed multiple TOG profiles with gap filled methane and ethane for poultry
production, beef cattle and swine farm emissions. EPA prepared AE6 versions of profiles in previous
versions of SPECIATE such as for a ship auxiliary engine burning marine gas oil and a profile for forest
fires. EPA added a corrected version of a heavy-duty diesel exhaust profile (EPA does not remove
SPECIATE profiles from previous versions, so the original profile remains with metadata changes). Roy
et al investigated the relationship between ambient temperature and the compositions of gasoline
vehicular exhaust emissions (Roy et al. 2016) and profiles were added based on this work. CARB has a
speciation database that contains profiles they developed based on surveyed wide categories of consumer
products and architectural coatings in California. These profiles were adapted for SPECIATE 5.0 by
further speciating the mixtures. These product-type-specific profiles along with more general composites
were added. DRI conducted the "Lake Tahoe Source Characterization Study" and developed a suite of
road dust and residential wood combustion profiles using multiple woods as fuel for fireplaces and
woodstoves; these were added to SPECIATE. They also collaborated with other researchers to publish
PM profiles burning corn stalk, rice, and wheat straw in China which were added. The PM profiles
developed by University of Wisconsin at Madison who studied soils and road dust in in the Midwestern
U.S. were added. Coal combustion PM profiles using different coals and published data in the literature
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were added. Utah State University investigated composition and fluxes of organic gas from oil and gas
production wastewater ponds and generated numerous TOG profiles which were added. Wyoming
Department of Environmental Quality shared their oil and gas test data and assisted EPA in using them to
construct county-specific profiles for SPECIATE 5.0. Other profiles added to the database are small off-
road engine exhaust tested on leaf blowers, trimmers, soil tillers, and lawnmowers. Work was also done
by incorporating and combining the measurements of two sugar cane burning studies to construct sugar
cane burning profiles for TOG; these data were also used to create HAP emission estimates for the NEI.
A complete set of SPECIATE 5.0 profiles can be obtained from the database by filtering the VERSION
field to 5.0.
B. Additional EPA Speciation Data
In addition to the above profiles added to the SPECIATE 5.0 database, other data carried forward from
previous versions of SPECIATE include the speciation of hundreds of gasoline and diesel liquids and
headspace vapors, burning of foliar fuels, agricultural biomass burning, motor vehicle exhaust, iron and
steel manufacturing facilities, and oil and natural gas emissions. Examples of major EPA-collected
speciation data are provided below:
1. Gasoline and diesel liquids and headspace vapors, and motor vehicle exhaust (EPA, 2008a and
2008b; TOG profiles, added to SPECIATE 4.0, 4.2, and 4.3);
2. Burning of foliar fuels (Hays et al., 2002), agricultural biomass burning (Hays et al., 2005; VOC
profiles, added to SPECIATE 4.0), gap-filled TOG profiles based on the Hays SPECIATE4.0
VOC profiles added to SPECIATE5.0;
3. Iron and steel manufacturing facilities (Machemer, 2004; PM profiles, added to SPECIATE 4.0);
4. Combustion of residual fuel oil (Huffman, et al., 2000; PM profiles, added to SPECIATE 4.0);
5. Wood-fired industrial boilers (ERG, 2001; PM profiles, added to SPECIATE 4.0)
6. Exhaust emissions from four-stroke lawn mower engines (Gabele, 1997; TOG profiles, added to
SPECIATE 4.2);
7. Heavy-duty vehicle chassis dynamometer testing for emissions inventory, air quality modeling,
source apportionment and air toxics emissions inventory (CRC, 2003; CRC, 2005; CRC, 2007;
PM and TOG profiles, added to SPECIATE 4.2);
8. Oil-fired utility boilers (Beck, 2004; PM profiles, added to SPECIATE 4.3);
9. Fugitive particulate emissions from construction mud/dirt carryout (Kinsey et al., 2004; PM
profiles, added to SPECIATE 4.3);
10. Pulp and paper boilers (EPA, 2003; PM and NMOG profiles, added to SPECIATE 4.3);
11. Physical and chemical characterization of residential oil boiler emissions (Hays et al., 2008; PM
and VOC profiles, added to SPECIATE 4.3);
12. Characterization of landfill gas composition at the Fresh Kills municipal solid-waste landfill
(Eklund et al., 1998; TOG profiles, added to SPECIATE 4.3);
13. Emissions inventory of PM2 5 trace elements across the United States (Reff et al., 2009; PM
profiles, added to SPECIATE 4.3);
14. Kansas City PM characterization study (EPA, 2008a; TOG, NMOG, and PM profiles, added to
SPECIATE 4.4);
15. Composition of natural gas for use in the oil and natural gas sector rulemaking (EPA, 201 la;
TOG profiles, added to SPECIATE 4.4);
16. Composite gasoline headspace vapor - EPAct/V2/E-89 Program and CRC Report CRC-E-80
(EPA, 2009 and CRC, 2011; TOG profiles, added to SPECIATE 4.4);
17. Characterization of carbonaceous aerosols emitted from outdoor wood boilers (Hays et al., 2011;
PM profiles, added to SPECIATE 4.4);
18. Hydrocarbon composition of gasoline vapor emissions from enclosed fuel tanks (EPA, 2010 and
EPA, 201 lb; TOG and VOC profiles, added to SPECIATE 4.4);
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19. Emissions from small-scale burns of simulated deployed U.S. military waste (Woodall et al.,
2012; VOC profiles, added to SPECIATE 4.4);
20. Chemical characterization of the fine particle emissions from commercial aircraft engines during
the Aircraft Particle Emissions experiment (APEX) 1 to 3 (Kinsey et al., 2011; PM profiles,
added to SPECIATE 4.4); a composite of these added to SPECIATE 5.0;
21. The effects of operating conditions on semi-volatile organic compounds emitted from light-duty,
gasoline-powered motor vehicles (Herrington et al., 2012; PM profiles, added to SPECIATE 4.4).
22. Speciation Profiles and Toxic Emission Factors for Nonroad Engines (EPA-420-R-14-028; TOG
profiles, added to SPECIATE 4.5);
23. Assessment of VOC and HAP Emissions from Oil and Natural Gas Well Pads Using Mobile
Remote and Onsite Direct Measurement (Brantley et al., 2015; TOG profiles, added to
SPECIATE 4.5);
24. Tribal Minor Source Registration Data, Region 8 - Uintah & Ouray Indian Reservation (EPA
Region 8; TOG profiles, EPA 2015a, added to SPECIATE 4.5);
25. WRAP Phase III oil and gas speciation profiles (WRAP Phase III Support Data; TOG profiles,
added to SPECIATE 4.5);
26. Oil and Natural Gas Flare profiles (Shah, et. al; TOG profiles added to SPECIATE4.5)
27. CNG Transit Bus Exhaust (EPA-420-R-15-022, EPA, 2015b; PM profiles, added to SPECIATE
4.5);
28. Carbonaceous Aerosols Emitted from Light-Duty Vehicles Operating on Gasoline and Ethanol
Fuel Blends (Hays et al., 2013; PM profiles);
29. Three model year 2011 heavy-duty on-highway diesel engines were characterized for regulated
and unregulated emissions using the FTP and the 16-Hour. A composite profile was added to
SPECIATE 4.5 and correction to remove alcohols added to SPECIATE5.0 (Imad et al. 2011);
30. Spark-Ignition Exhaust Emissions from 2-stroke off-road engines - Non-oxygenated gasoline
added to SPECIATE 4.5 (Reichle et. al, 2015);
31. Diesel Exhaust Emissions from Tier 2 Off-road Engines was added to SPECIATE 4.5 (Cook et
al, 2015).
C. University Research Group Speciation Data
Researchers associated with the California Institute of Technology have conducted many speciation
studies. This subsection identifies the studies resulting from this research group for which profiles were
developed and included in the SPECIATE database upon recommendation by the SWG. Schauer et al.
(1998) conducted a research study with CARB to characterize seven air pollution sources: meat
charbroiling, cooking with seed oils, medium-duty diesel trucks, gasoline-powered motor vehicles,
fireplace combustion of wood, cigarette smoke, and industrial spray-painting operations. Along with these
seven source sectors, this research study also includes liquid gasoline and headspace vapor profiles and
paved road dust profiles for source receptor modeling. Profiles from five out of the seven source sectors
are published in peer-reviewed journals. The other profiles mentioned above are identified in the final
report to CARB (Schauer et al., 1998) and incorporated into the database.
Researchers, Schauer et al. and Rogge et al., conduct studies that are extremely detailed in that they
speciated hundreds of organic compounds in PM, in addition to ions, metals, elemental carbon (EC) and
OC. These detailed PM profiles are different from most other PM profiles which usually provide EC, OC,
ions, and trace element information only. The additional OC speciation data provide important source
markers for receptor modeling (e.g., hopanes, steranes, phenols, syringols, and levoglucosan) and toxic air
pollutant (TAP) emission inventories for health risk assessments [e.g., polycyclic aromatic hydrocarbons
(PAHs)].
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D. California Air Resources Board (CARB) Speciation Profiles
CARB has assembled many TOG and PM profiles as a result of survey work, testing programs, and other
research. CARB speciation profiles are available to the public on the internet (CARB, 2018). These
profiles are used by CARB during the development of state implementation plans, TAP emission
inventories, photochemical modeling, receptor modeling, and other air quality projects.
In previous versions of SPECIATE (prior to SPECIATE 5.0), 328 TOG and 8 PM profiles from CARB
were selected for incorporation into the SPECIATE database. These profiles cover emission sources such
as consumer products (based on 1997 survey data), aerosol coatings (1997 survey data), architectural
coatings (1998 survey data), pesticides, landfill gas, wastewater treatment plants, thinning solvents
(mineral spirits), degreasing solvents (SPECIATE 4.0), vehicle hot soak (Hsu, 2003; SPECIATE 4.2), and
other motor vehicle emission sources powered by California reformulated gasoline (RFG; SPECIATE
4.2).
CARB developed additional profiles as part of CARB funded projects to DRI, and these profiles are
included under the DRI data discussion below. Another CARB funded study (CARB, 1991) to speciate
organic gas profiles from oil fields in California was added to SPECIATE 4.4.
In SPECIATE 5.0, 107 CARB profiles were added to update the consumer products and architectural
coatings profiles added in previous versions. The consumer products profiles are from the 2010 update,
and the architectural coatings are from the 2005 survey. All of these use a profile code that begins with
"CARB" and follows with the profile identifier used by CARB in their speciation profile database. In
addition, several composite profiles were developed using weighting factors from CARB emissions
inventories.
E. Desert Research Institute (DRI) Speciation Profiles
A total of 1,230 PM speciation profiles were obtained from DRI and incorporated into the SPECIATE 4.0
database. The source sectors represent emissions from geological material, vegetative burning, industrial
fuel combustion, forest fires, road dust, refineries, coal combustion, motor vehicles, and many others.
Moreover, the profiles measured for the U.S. Department of Energy (DOE) funded Gasoline-Diesel PM
Split Study (DOE, 2005) were included in the SPECIATE 4.2 database. An additional set of fireplace
wood burning and road dust profiles for the California Lake Tahoe Source Characterization Study
(Kuhns, et al., 2004) were added to the SPECIATE 5.0 database.
F. Texas Commission on Environmental Quality (TCEQ) Speciation Profiles
As recommended by the SWG, a total of eight VOC profiles for five refineries and three olefin
manufacturing plants were added to the SPECIATE 4.0 database (Allen, 2004). However, these profiles
are given a low quality rating because metadata (e.g., analytical and sampling methods, source
documentation, and number of samples needed for profile quality rating) are not readily available and
significant resources would be required to retrieve the underlying information (i.e., reviewing the facility
reports, likely maintained at the facilities).
In May 2009, the TCEQ contracted with The University of Texas at Austin to conduct the Comprehensive
Flare Study project (TCEQ, 2011). The purpose of this project was to conduct field tests to measure flare
emissions and collect process and operational data in a semi-controlled environment to determine the
relationship between flare design, operation, vent gas lower heating value and flow rate, destruction and
removal efficiency, and combustion efficiency. These data were utilized by Shah, et. al to develop flare
profiles for SPECIATE 4.5.
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G. Profiles Prepared from Environment Canada's National Pollutant Release
Inventory (NPRI)
A total of 100 VOC profiles were developed and included in the SPECIATE 4.1 database (and carried
forward in later versions of SPECIATE) from data contained in Environment Canada's NPRI. The NPRI
is the only nationwide, publicly-accessible program of its type in Canada that provides information on
annual releases of pollutants to the air, water, land, and disposal or recycling from all sectors.
The NPRI database contains 22 tables that are structured in a Microsoft Access®) relational database
format. The NPRI database provides detailed stationary source facility-level emissions by pollutant along
with facility contact information, addresses, and North American Industry Classification System (NAICS)
code and/or Canadian or American Standard Industrial Classification (SIC) code. For this project, several
methods were developed to match the fields in the NPRI database to the format of SPECIATE. The main
difference between the SPECIATE database and the NPRI database is that the NPRI data are not provided
at the emissions process or unit level but are aggregated to the facility level to avoid the disclosure of
confidential information. Consequently, many of the data fields in the two databases could not be
matched directly. For example, a facility may have emissions from boilers fueled with diesel and natural
gas, volatile compound emissions from fugitive sources, and emissions from internal combustion engines.
All of these speciated emissions are collectively registered to one facility account in the NPRI database by
plant operators. Since operation of each emission source is different from one plant to another, the
SPECIATE database is designed to capture speciation profiles in the most disaggregated form possible.
H. Environment Canada Mobile Source Speciation Profiles
In addition to the NPRI database, Environment Canada also has extensive research programs to
characterize emissions from vehicles with various engine and emission control technologies when
operated on traditional gasoline, different blends of ethanol gasolines, diesel, biodiesel, and other fuels.
Several studies tested vehicles at 0°C and 20°C for speciated emission composition comparisons (e.g.,
ERMD Report 00-37). Programs were undertaken to help identify and quantify the emissions impact of
different blended fuels on the tailpipe and evaporative emissions. In general, reports discuss gaseous
emissions of CO, NOx, THC, NMHC, NMOG, ethanol, and PM, in addition to comprehensive speciated
compounds (e.g., ERMD Report 1998-26718, ERMD Report 2005-39; SPECIATE 4.2).
I. Coordinating Research Council (CRC) E-75 Diesel Exhaust Speciation
Database
In order to better assess the current state of speciated diesel emissions data, the CRC and the U.S. DOE
NREL jointly contracted with consultants to conduct the E-75 project comprising the following three
objectives:
• Perform a literature review of diesel speciation studies;
• Compile speciated exhaust emissions data from onroad diesel vehicles designed to meet U.S.
emission standards; and
• Assess the quality and completeness of the data.
The consultants reviewed studies that provided data on speciated diesel exhaust emissions from vehicles
with and without the use of advanced emission reduction technologies. In performing the literature search
to determine the datasets that could be incorporated into a diesel emissions database for this project, the
consultants accessed peer-reviewed materials such as journal papers [e.g., Environmental Science and
Technology (ES&T)] and papers and reports from the Society of Automotive Engineers, CRC, NREL,
CARB, U.S. EPA, and research institutes (e.g., University of Wisconsin, West Virginia University,
University of California at Riverside)]. After review and analysis of the report content and speciation
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methodology employed, the consultants summarized the suitability of each reference for this project (Hsu
and Mullen, 2007). Multiple heavy-duty diesel exhaust profiles have been incorporated into the
SPECIATE database (SPECIATE 4.2 and 4.3).
J. SPECIATE 3.2 Legacy Profiles
The profiles in SPECIATE 3.2 have been incorporated into SPECIATE 4.0 and carried forward in later
database versions. The GASPROFILE and PMPROFILE tables in the SPECIATE 4.5 database both
contain a field named VERSION to identify profiles that originate from SPECIATE 3.2 (see Table 1 for
the definition of this field). The data from SPECIATE 3.2 are reformatted for storage in the SPECIATE
4.5 database, but the additional fields that appear in SPECIATE 4.5 and not in SPECIATE 3.2 are not
populated. The SPECIATE 3.2 profiles are not subject to the SPECIATE 4.5 profile rating criteria as
discussed in Chapter II.
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CHAPTER IV. Important Notes and Comments Related to the
SPECIATE Database
Throughout this project, the SWG raised issues and questions regarding the SPECIATE database. This
chapter describes results and recent decisions made by the SWG.
A. SPECIATE Database Needs Assessment
SPECIATE 5.0 contains speciation profiles for most emission sources. However, the SWG continuously
strives to search for speciation data that are more specific for source types, processes, and different
regions. A needs analysis was performed on the most prominent emission source profiles applied in
EPA's 2014 version 7.0 air emissions modeling platform which used version 1 of the 2014 National
Emissions Inventory (US EPA, 2018a; US EPA, 2016). To identify and prioritize profiles most in need of
updating the authors developed a ranking system based on six major criteria (Bray et al., 2019): (1)
representativeness of current technology (i.e. does the tested emission source still represent the current
technology?), (2) the level of documentation (e.g. peer reviewed, report, etc.), (3) the appropriateness of
the source category codes to which profiles are applied, (4) prevalence in the EPA modeling platform,(5)
any additional known problems with the profile or the data provided in the original reference or in the
SPECIATE database, and (6) applicability of study region. Higher scoring profiles are those with higher
priority need for improvements (Bray et al., 2019). The results of this work found that the most common
concern for profiles in need of updates is their appropriateness for the sources to which they are applied.
Many of these mapping mismatches are due to lack of emissions testing for appropriate source categories.
The needs assessment ranking system identified PM2.5 profiles for wildfires, agricultural burning, heavy-
duty diesel vehicle exhaust (which is being applied to nonroad diesel equipment), sub-bituminous coal
combustion and nonroad gasoline exhaust as the highest priority PM2.5 profiles in need of new data. For
VOC, it was found that a wide range of VOC emissions are assigned to the overall average, as specific
profiles do not exist. Examples of source sectors where speciation data profiles are needed include oil and
gas industry (extraction wells, dehydration sumps, processing plants, storage tanks, distribution and
transmission leaks), household and yard waste burning, pulp and paper industry boiler combustion,
consumer products, architectural and industrial maintenance coating, wild fires and prescribed burning. In
addition to individual profiles, composite profiles are also important for SPECIATE users. The journal
article "An assessment of important SPECIATE profiles in the EPA emissions modeling platform and
current data gaps" (Bray, et. al., 2019) provides further details on profile needs. A few improvements
stemming from this work were made to the SPECIATE database: an AE6 version of a forest fires profile
was added, and an updated set of consumer products profiles were added.
B. Unresolved Mixtures within Profiles
Many TOG and VOC speciation profiles contain mixtures of compounds listed as a single species (e.g.,
surface coatings and adhesives profiles have mineral spirits and/or "aromatic 100" solvents). Users could
further speciate these unresolved fractions using appropriate solvent profiles provided in the SPECIATE
5.0 database (i.e., organic gas profile numbers 3141 and 4423 - 4461). Further effort should be expended
to resolve these mixtures within each of the SPECIATE profiles. This is an important issue for many
users of SPECIATE, including photochemical modelers, inventory preparers, and control strategy
analysts. Photochemical modelers have expressed an interest in seeing these mixtures resolved in
speciation profiles (Carter, 2004).
The issue of unresolved mixtures is illustrated in Table 4 below using the example TOG profile #2425 for
"surface coatings - general." The top chemical listed is mineral spirits at 31% by weight. Another
important mixture in this profile is xylene isomers at 11% by weight. Since these chemicals are made up
of many individual species, the use of this profile can present problems for users. Speciation profiles for
mineral spirits and xylene mixtures are shown in Appendix C. Additional effort is needed to resolve the
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mixtures in order to present reasonably complete (i.e., species-specific) profiles for the user community.
The key profiles are those with substantial amounts of mixtures (e.g., >3-5% by weight) and those that are
commonly used in regional modeling and inventory development. For example, although there are
additional mixtures shown in the profile in Table 4 (e.g., oxygenates, ketones), their contributions are
fairly small.
Table 4. Profile #2425 for Surface Coatings - General
Chemical Name
Weight Percent
CAS#
MINERAL SPIRITS
31.05
64475850
TOLUENE
12.34
108883
XYLENE, ISOMERS OF
11.02
1330207
METHYL ETHYL KETONE
4.16
78933
BUTYL ACETATE N-
3.90
123864
ETHYLENE GLYCOL
3.35
107211
METHYL ISOBUTYL KETONE
3.15
108101
BUTYL CELLOSOLVE
2.94
111762
DIACETONE ALCOHOL
2.94
123422
BUTYL ALCOHOL S-
2.92
78922
ACETONE
2.36
67641
ISOBUTYL ALCOHOL
2.06
78831
ETHYL ALCOHOL
1.69
64175
ETHYL ACETATE
1.50
141786
ISOPROPYL ALCOHOL
1.50
67630
PROPYLENE GLYCOL
1.24
57556
TRICHLOROETHANE 1,1,1-
1.01
71556
UNDEFINED VOC
0.87
PROPYL ACETATE N-
0.60
109604
PROPYLENE GLYCOL MONOMETHYL ETHER ACETATE
0.60
108656
BUTYL CARBITOL
0.54
112345
OXYGENATES
0.49
KETONES-GENERAL
0.44
CELLOSOLVE ACETATE
0.36
111159
METHOXY-2-PROPANOL 1-
0.30
107982
MONOMETHYL ETHER DIPROPYLENE GLYCOL
0.30
34590948
CELLOSOLVE
0.24
110805
CARBITOL
0.12
111900
METHYL CARBITOL
0.12
111773
The profiles listed for mineral spirits and xylene mixtures in Appendix C show that there are important
implications for resolving these mixtures. For users involved in preparing TAP inventories, important
species are present in significant amounts (e.g., toluene, ethylbenzene, xylene isomers). Resolving these
mixtures will also help photochemical modelers and control strategy analysts better understand the
reactivity of the overall profile.
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C. Preference of New Profiles
For certain source categories, SPECIATE users can choose from a set of relevant profiles. The
SPECIATE 5.0 database incorporates updated speciation profiles that reflect the changes in product
composition that have been made in response to new regulations (e.g., ethanol blended gasoline) and
sampling technologies (e.g., dilution sampling for combustion sources). For example, consumer and
commercial product categories are among the highest contributors to VOC emissions nationally. Due to
new federal and state regulations, different ingredients have been developed for consumer products. Users
should take into account the most appropriate vintage of profile for their particular application. Another
example is the reduction of lead content in road dust, presumably due to the phase-out of leaded gasoline.
Newer profiles are generally recommended where a choice exists, except when conducting retrospective
emissions or modeling analyses. Therefore, users should refer to the TEST_YEAR field associated with
each profile when choosing profiles. The VINTAGE RATING field may also be useful for this purpose.
D. Identification of Species
The individual species that make up the profiles may be identified by several methods, so the SPECIATE
5.0 database provides several fields that can be used to distinguish each species. A Chemical Abstracts
Service (CAS) number is an identifier assigned to a specific compound by the American Chemical
Society (ACS). EPA is often interested in groups of compounds, such as VOCs or PAHs. These groups
are assigned EPA IDs where there are no CAS numbers in ACS. CAS numbers and EPA IDs are mutually
exclusive ~ that is, a compound or a group of compounds never has both identifiers. Finally, ongoing
research and analysis shows that there are compounds and mixtures that have no associated identification
numbers.
Within the SPECIATE 5.0 database, all species, whether individual compounds or groupings, are
identified and detailed in the SPECIESPROPERTIES table. A unique Species ID is designated for each
species tracked within the database; its various identifiers and characteristics are stored in the fields or
columns of the record. The internal workings of SPECIATE depend on the Species ID within the
SPECIATE 5.0 database, rather than a particular ID number (such as CAS or EPA ID). Thus, the
SPECIATE 5.0 database can function with or without the presence of a CAS or EPA ID.
The SPECIES ID field in the SPECIES PROPERTIES table may be used to identify species in ancillary
applications, such as mappings. Note that the SPECIATE temporary ID was used during the development
of SPECIATE 4.0 to facilitate tracking of data but is no longer used.
If a CAS number, EPA ID, or EPA SRS ID is subsequently defined for a compound or group, that
information will be recorded in the SPECIATE database in the SPECIES PROPERTIES table. The EPA
Office of Environmental Information provided identification information on compounds in SPECIATE
that were previously without identification numbers and are tracked in the SRS. These identifiers have
been incorporated into the SPECIATE 5.0 database in the SPECIES PROPERTIES table.
Storage and retrieval of aerometric data (SAROAD) codes are the other widely used chemical identifiers.
However, EPA no longer maintains SAROAD codes for chemicals. Currently, SAROAD codes are
included in many speciation databases and are built into photochemical and dispersion models. Since
there is no central SAROAD codes database, there are several versions of SAROAD codes among EPA,
state agencies and organizations (due to users generating their own SAROAD codes, as needed). Since
there are conflicts in SAROAD codes, the SWG is undecided about whether they should be included in
the SPECIATE database. For SPECIATE 5.0, the SAROAD codes associated with SPECIATE 3.2
profiles are kept in the database.
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Additional species properties were added in SPECIATE 5.0 related to the volatility (i.e. vapor pressure)
and oxygen content (i.e. oxygen to carbon ratio) of explicit compounds and lumped groups of
compounds.
Two vapor pressure fields, both in units of Pascal, were added in the SPECIESPROPERTIES table. Two
methods (and hence two fields) were used: 1) VP Pascal EPI, from the EPISUITE model (recommended
by Ben Murphy, EPA/ORD) and, 2) UMANSYSPROP tool.
E. Mass Fractions of Unmeasured Species
To account for as much as possible of the emitted mass of PM2.5, Reff et al. (2009) calculated additional
species that were not in the original raw profiles in SPECIATE. Details about these calculations are
provided below.
Particulate-Bound Water
Reff et al. (2009) calculated particulate-bound water (H2O) emissions for each composite profile as 24%
of the sum of SO.f and NH4+ emissions. H2O emissions from combustion and other high-temperature
sources were forced to be 0 with the expectation that the water emitted from such environments is likely
to be in the vapor phase. Sources considered to have no particulate H2O ,emissions are agricultural
burning, bituminous combustion, calcium carbide furnace, charbroiling, charcoal manufacturing, distillate
oil combustion, electric arc furnace, ferromanganese furnace, glass furnace, heavy-duty diesel vehicle
(HDDV) exhaust, heat treating, Kraft recovery furnace, light-duty diesel vehicle (LDDV) exhaust, lignite
combustion, lime kiln, meat frying, natural gas combustion, nonroad gasoline exhaust, onroad gasoline
exhaust, open hearth furnace, prescribed burning, process gas combustion, pulp & paper mills, residential
coal combustion, residential natural gas combustion, residential wood combustion, residual oil
combustion, sintering furnace, slash burning, sludge combustion, solid waste combustion, sub-bituminous
combustion, wildfires, and wood fired boilers.
Metal-Bound Oxygen
Reff et al. (2009) calculated metal-bound oxygen (MO) by multiplying most of the trace elemental
emissions by an oxygen-to-metal ratio. These ratios were based on the expected oxidation states of the
metals in the atmosphere. Table 5 shows the expected oxide forms of each metal, which are based on the
most common oxidation states of the metals. Total MO was then calculated for each source category
using the following equation:
n
MO = ^ Ox El ¦ Eei
El
where Oxm is the oxygen-to-metal ratio for metal El, and Eei is the emission of metal El after accounting
for bonding with SO.f. For metals with more than one common oxidation state, the mean of the oxygen-
to-metal ratios was used for the Oxm value (see Table 5).
Table 5. Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal Ratio
Used to Calculate the Emissions of Metal-Bound Oxygen
Species
Oxide Form 1
Oxide Form 2
Oxide Form 3
Oxygen/Metal Ratio
Na
Na20
0.348
Mg
MgO
0.658
Al
AI2O3
0.889
Si
Si02
1.139
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Species
Oxide Form 1
Oxide Form 2
Oxide Form 3
Oxygen/Metal Ratio
P
P2O3
P2O5
1.033
K
K2O
0.205
Ca
CaO
0.399
Ti
Ti02
0.669
V
V2O5
0.785
Cr
Cf203
CrOs
0.692
Mn
MnO
Mn02
Mn207
0.631
Fe
FeO
Fe203
0.358
Co
CoO
C02O3
0.339
Ni
NiO
0.273
Cu
CuO
0.252
Zn
ZnO
0.245
Ga
Ga203
0.344
As
AS2O3
AS2O5
0.427
Se
SeO
Se02
Se03
0.405
Rb
Rb20
0.094
Sr
SrO
0.183
Zr
Z1-O2
0.351
Mo
M0O2
M0O3
0.417
Pd
PdO
Pd02
0.226
Ag
Ag20
0.074
Cd
CdO
0.142
In
In203
0.209
Sn
SnO
Sn02
0.202
Sb
Sb203
Sb205
0.263
Ba
BaO
0.117
La
La203
0.173
Ce
Ce203
Ce02
0.2
Hg
Hg20
HgO
0.06
Pb
PbO
Pb02
0.116
This is an extension of the assumption described by Malm et al. (1994), where two common forms of Fe
are assumed to exist in ambient particulate matter in equal quantities. The list of metal oxides in Table 5
is inclusive of metal oxide forms used in some previous studies of PM. In the Sea Salt profile, MO is
forced to be zero because the Na, Mg, Ca, and K ions are assumed to be neutralized by CI" and SO.f
rather than oxygen. In the Agricultural Burning profile, the SWG assumed all K to be in the form of KC1
rather than K2O.
In SPECIATE 5.0, the SWG revised the approach for computing MO. For Mg, Na, Ca and K, rather than
use the oxygen/metal ratio applied to the weight percent of ionic or atomic forms, the SWG decided that it
should be applied to the difference between the atom and the ion (e.g., K - K+) and if there were not both
forms, then contribution to total MO from that species is set to 0. The reason we did this is because the
oxygen would not bind with the ionic form and we did not want to overestimate the MO so we chose to
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use only the difference between the atomic and ionic form, or 0 if the data for both ionic and atomic form
were not available.
Particulate Non-Carbon Organic Matter (PNCOM)
PNCOM consists of hydrogen, oxygen, nitrogen, and other elements bound to carbon in OC. PNCOM is
calculated for each source category by multiplying OC emissions by a source-category specific OM/OC
ratio to calculate an OM emission, and subtracting OC from OM. For all new profiles added to
SPECIATE 4.5 after 2016, we used the methods described in Reff et al. (2009) unless PNCOM was
explicitly measured and reported in the source tests or if a different value was assumed in the reference
providing the data for the profile.
Reff et al. (2009) used an OM/OC ratio of 1.25 for all motor vehicle exhaust sources (LDDV and HDDV
exhaust, nonroad and onroad gasoline exhaust source categories), which is a median of the values from
Aiken et al. (2008) (1.22, 1.25); Lipsky and Robinson (2006) with artifact correction (1.4); Russell (2003)
(1.2, 1.3, 1.1); and Japar et al (1984) (1.43). This ratio is also fairly consistent with the value of 1.2 used
by Kleeman et al. (2000) and Sheesley et al. (2003), based on the measurements by Schauer et al. (1999,
2002). Some mobile source profiles created by EPA after the Reff paper (e.g., from the Kansas City Study
and documented in EPA, 2018a) use a factor of 1.2.
Reff et al. (2009) used an OM/OC ratio of 1.7 for wood combustion sources (wildfires, agricultural
burning, residential wood combustion, prescribed burning, and slash burning source categories), which is
a median of the values from Aiken et al. (2008) (1.55, 1.7); Lipsky and Robinson (2006) with artifact
correction (1.8); Hays et al. (2002) (1.2); and Turpin and Lim (2001) (1.9) - the 1.9 was computed from
the organic-molecular data of Schauer et al. (2001). The ratio of 1.7 is in agreement with the mass-closure
estimates reported by Sheesley et al. (2003) (1.7) and Bae et al. (2006) (1.74), and falls in the range of
estimates reported by Jimenez et al. (2007) (1.5, 1.8, and 2.0). The Wood Fired Boiler category was
originally assigned an OM/OC ratio of 1.7, but was changed from 1.7 to 1.4 because a wood-fired boiler
should not have as much oxygen as an open fire (Reff et al., 2009).
An OM/OC ratio of 1.4 was applied to the emissions from all other source categories based on the long-
standing value used in numerous studies of atmospheric PM25 (Turpin and Lim, 2001).
Ammonium
In cases where NFL+ values were not explicitly measured, NH4 values were imputed stoichiometrically in
the profiles for the Ammonium Sulfate Production (assuming (NFD2SO4) and Ammonium Nitrate
Production (assuming NH4NO3) source categories.
Sulfate and Sulfur
Many of the raw profiles contained a value for either SO.f or S, but not both. In these cases, Reff et al.
(2009) used stoichiometry to compute the missing value from the available measurement (assuming all S
was present in the form of SO.f). In profiles of the Ammonium Sulfate Production, Copper Processing,
Lime Kiln, and Catalytic Cracking categories, both SO.f and S values were given in the data, but they
were not stoichiometrically consistent. In these cases, S was computed from SO.f due to the higher
accuracy of ion chromatography compared to X-ray fluorescence.
F. Renormalization of PM Profiles
Most PM profiles are normalized to the gravimetric mass of PM by dividing the species weight by the
gravimetric mass of PM collected on Teflon filters as reported in the primary literature. Due to the nature
of sampling and analytical technologies, many PM speciation profiles show a total mass of larger than
100% due to OC measurements having "organic gas adsorption artifacts." OC collected on quartz fiber
filters have positive artifacts due to adsorption of organic gases on the filter. Desorption of SVOC
contributes to negative artifacts. There is no easy fix for these artifacts (Chow, 2004). Organic gas
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denuders and backup quartz fiber filters have been studied as methods for correcting these artifacts, but
there are no standard solutions to date. Most of these profiles are technically accurate for the individual
components.
DRI applied two other normalization bases to a set of DRIPM profiles (SPECIATE 4.0). When measured
mass was below 1 to 2 milligrams (mg) or exceeded 5 mg, the effect of gaseous OC adsorption on quartz-
fiber filters became apparent since the sum of the ratio of chemical species to measured mass ratios
exceeded unity. These samples were renormalized to the sum of species or reconstructed mass rather than
measured gravimetric mass. For the sum of species, only total carbon (TC) was used to represent
carbonaceous material while 1.4 x [OC] + [EC] was used for reconstructed mass to account for the mass
of other elements (such as N, S, and O) associated with OC. The factor of 1.4 was selected to adjust the
OC mass for other elements assumed to be associated with the OC molecule (White and Roberts, 1977;
Japar et al., 1984). Similarly, crustal material was estimated by 2.2 x [Al] + 2.49 x [Si] + 1.63 x [Ca] +
2.42 x [Fe] + 1.94 x [Ti] in the reconstructed mass by summing the mass of those elements predominantly
associated with soil, with allowance for oxygen present in the common compounds (e.g., AI2O3, Si02,
CaO, K2O, FeO, Fe203, Ti02). The NORM BASIS field in the PM PROFILE table identifies the
normalization basis (PM mass, sum of species, or reconstructed mass) used for a DRI profile if this
information is available.
To compute "model-ready" PM profiles, new speciation profiles added to SPECIATE 4.5 in 2016 (i.e.,
95219, 95220, 95429 - 95462) are normalized by reconstructed mass using the method laid out in Reff et
al. (2009). The reconstructed mass is calculated by summing the mass of speciated compounds (e.g., EC,
OC, metals) and those inferred (e.g., particulate-bound water, MO, and PNCOM). When the reconstructed
mass is less than the PM gravimetric mass, an additional species called "Other Unspeciated PM" is added
to the profile to make the sum of species equal to 100% of PM. In this case, the gravimetric mass of PM
is applied to normalize the profile.
In SPECIATE 5.0, the procedures were slightly modified, with respect to the calculation of MO for
associated with certain metals. The revised protocol is provided in Appendix G.
G. Avoiding Double-Counting Compounds
The total speciated percentage of a given PM profile is listed under the TOTAL field in the SPECIATE
5.0 database. It is calculated as the sum of all speciated compounds (e.g., EC, OC, sulfates, nitrates,
metals), excluding elemental sulfur and speciated organics in PM (e.g., PAHs).
As described previously, speciated organic compounds are measured in many of EPA's and Schauer's
PM profiles. The mass of these organic species is divided by PM mass to calculate their mass fraction.
For these PM profiles, the mass of each PM-associated organic species is excluded from the sum of all
speciated compounds to avoid double-counting with OC and PNCOM (i.e., organic species such as PAHs
are included in the OC and PNCOM fractions). The OC included in these PM speciation data have a
higher mass than the sum of the speciated organic compounds (since not all species are identified and
quantified). Therefore, the OC mass is used in the calculation of total PM mass when the profile is
developed in order to achieve better mass closure.
Similarly, elemental sulfur and ionic sulfate are measured in many PM speciation datasets. They are
analyzed using different analytical techniques (e.g., X-ray fluorescence spectroscopy, flame atomic
absorption, ion chromatography). For the purposes of determining total PM mass, the ionic sulfate results
from the flame atomic absorption or ion chromatography analysis are used, since these techniques provide
a higher total mass than the elemental measurements. The SWG also adopts DRI's protocol for including
the following compounds in the total speciated percentage calculation. The included compounds are
ammonium, chlorine atom, nitrate, phosphorus, potassium, and sodium ion. To avoid double counting, the
excluded compounds are ammonia, chloride ion, phosphate, potassium ion, and sodium atom.
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H. Inorganic Gases in PM Profiles
Sulfur dioxide, ammonia and other inorganic gases are sometimes collected and measured along with DRI
PM. Sulfur dioxide and other gases are presented as percentages by dividing the individual gas mass by
total PM mass but are not included in the total mass calculation for the PM profile (field called
"TOTAL"). The SWG recommended inclusion of inorganic gases for receptor modeling purposes, with
inorganic gases distinctly indicated as a gas in the chemical names. Inorganic gases are not added to the
PM mass. The database includes a field (INCLUDES_INORGANIC GAS) indicating whether a PM
profile has associated inorganic gases. These DRI PM profiles were added to SPECIATE 4.0 database
and carried forward into the SPECIATE 5.0 database.
I. Correction Factors for Oxygenated Compounds
The EPA gasoline and diesel headspace vapor data are calibrated by generic standards (e.g., correlate gas
chromatograph responses to hexane standard gas), and, therefore, need to be adjusted with correction
factors (Lewis, 2004). Common oxygenated compounds in speciation profiles are ethanol, methyl t-butyl
ether (MTBE), and t-amylmethyl ether (TAME). The mass percentages for oxygenated compounds are
adjusted based on gas chromatography responses. These oxygenated compounds are adjusted based on
correction factors in the literature (1.5, 1.25, and 1.2 for ethanol, MTBE, and TAME, respectively;
Scanlon et al., 1985; Jorgensen et al., 1990). Both adjusted and unadjusted speciation profiles for the EPA
headspace vapor data are incorporated in SPECIATE 4.0 database and carried forward into SPECIATE
5.0. The terms "adjusted for oxygenates" and "not adjusted for oxygenates" are added to the end of the
names of the profiles in the PROFILES table in the SPECIATE 5.0 database to clearly identify the
profiles for which response factors are applied versus the profiles for which the response factors are not
applied.
J. Other Correction Factors
Thermal optical reflection (TOR) and thermal optical transmission (TOT) instruments are commonly used
to measure EC and OC. Both analyzers quantify carbon atoms only (i.e., the mass of associated oxygen,
hydrogen, nitrogen and other atoms is not included). EC and OC measurements reported in DRI PM
profiles are measured by the TOR procedure. EPA and Schauer's profiles used the TOT procedure for EC
and OC analyses. This is important since previous studies have observed that the discrepancy in EC
resulting from TOR and TOT procedures could be up to 40% due to differences in the operational
definitions of EC and OC. Since there is no consensus on the best method for EC and OC measurements,
data are reported as measured without an adjustment. The SPECIATE 5.0 database includes an analytical
methods field (ANALYTICAL METHOD) in the SPECIES table indicating which method is used.
K. AE6 and Volatility Basis Set (VBS) Profiles
Several profile types in SPECIATE are included to support compatibility with photochemical air quality
models such as CMAQ. These are typically profiles for which the raw measurement data are aggregated
and/or non-measured species are derived from the measured species. These profile types are: PM-
Simplified, PM-AE6, PM-VBS and VOC-VBS.
PM-AE6 profiles have been included in SPECIATE since SPECIATE 4.3. These were added to support
PM speciation compatibility with the AE6 aerosol module in the CMAQ photochemical model (versions
5.0 and later). This model requires emissions of PNCOM, particulate-bound water, ammonium, sodium,
chloride and 8 trace metals as distinct model species using the approach in Reff et al. (2009). These are
discussed in more detail in Appendix G.
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To provide additional metadata on these AE6 profiles the following fields were added to SPECIATE 5.0:
• ORGANIC_MATTER_to_ORGANIC_CARBON_RATIO - this is the factor used to convert
primary organic carbon (POC) to PNCOM which is required for AE6 profiles
• MASS_OVERAGE_PERCENT - this is the percentage of mass over 100% prior to adjustment of the
profile to no more than 101% (required for AE6)
SPECIATE 5.0 is the first version that includes profiles to support the VBS of CMAQ5.3. To do this,
EPA added numerous fields to SPECIATE and a few SPECIATE PM-VBS and GAS-VBS profiles. The
VBS serves to better characterize semi-volatile compounds in gas and PM profiles.
Additional fields were added to the PROFILES table and SPECIESPROPERTIES table as directed.
These additional fields help to determine proper partitioning of the organic mass in the profile between
gas and particle phase and further document the conditions under which the measurement study was done.
Fields added to the PROFILES table to help support VBS are:
• TEMP SAMPLE C
• RH SAMPLE
• PARTICLE_LOADING_ug_per_m3
• ORGANIC LOADING ug_per m3
The following fields were added to the SPECIES PROPERTIES table:
• VP PASCAL UM
• VPPascalEPI
• OCtoOM ratio
These enable users to assign specific species measured to the proper VBS species. While not added for
SPECIATE 5.0, we will consider adding the Oxygen to Carbon ratio at the profile level for a subsequent
SPECIATE version.
In addition, 20 VBS species were added to the SPECIES PROPERTIES table which are based on the
saturation concentration (C*). These species and selected SPECIES PROPERTIES fields are provided in
Table 6.
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CHAPTER IV.IMPORTANT NOTES AND COMMENTS
Table 6. New Species added to SPECIATE 5.0 for VBS
ID
NAME
SYMBOL
NOTE
0_to_C_
RATIO
VP_
Pascal_
EPI
3254
PNC0MN2, C* = 1 e-2 ugm-3
PNCOMN2
Pr
mary Organic Non-Carbon Mass of Saturation Concentration (C*) 0.01 ug m-3 measured in the particle phase
3253
PNC0MN1, C* = 1 e-1 ugm-3
PNCOMN1
Pr
mary Organic Non-Carbon Mass of Saturation Concentration (C*) 0.1 ug m-3 measured in the particle phase
3252
PNCOMPO, C* = 1 eO ugm-3
PNCOMO
Pr
mary Organic Non-Carbon Mass of Saturation Concentration (C*) 1 ug m-3 measured in the particle phase
3251
PNCOMP1, C* = 1e1 ugm-3
PNCOMP1
Pr
mary Organic Non-Carbon Mass of Saturation Concentration (C*) 10 ug m-3 measured in the particle phase
3250
PNCOMP2, C* = 1e2 ugm-3
PNCOMP2
Pr
mary Organic Non-Carbon Mass of Saturation Concentration (C*) 100 ug m-3 measured in the particle phase
3249
POCN2, C* = 1 e-2 ugm-3
POCN2
Pr
mary Organic Carbon Mass of Saturation Concentration (C*) 0.01 ug m-3 measured in the particle phase
3248
POCN1, C* = 1 e-1 ugm-3
POCN1
Pr
mary Organic Carbon Mass of Saturation Concentration (C*) 0.1 ug m-3 measured in the particle phase
3247
POCPO, C* = 1e0ug m-3
POCO
Pr
mary Organic Carbon Mass of Saturation Concentration (C*) 1 ug m-3 measured in the particle phase
3246
POCP1, C* = 1e1 ug m-3
POCP1
Pr
mary Organic Carbon Mass of Saturation Concentration (C*) 10 ug m-3 measured in the particle phase
3245
POCP2, C* = 1e2 ug m-3
POCP2
Pr
mary Organic Carbon Mass of Saturation Concentration (C*) 100 ug m-3 measured in the particle phase
3244
Aromatic IVOCP5, C* = 1e5 ug m-3
IVOCP5AR
0
Intermediate Volatility Aromatic Organic Compounds of Saturation Concentration (C*) 100,000 ug m-3, C13. MW
is an average of single-ring aromatic and PAH species with C* = 10A5 ug m-3 detected in mobile source vehicle
NMOG emissions
1.530135
3243
Aromatic IVOCP6, C* = 1e6 ug m-3
IVOCP6AR
0
Intermediate Volatility Aromatic Organic Compounds of Saturation Concentration (C*) 1,000,000 ug m-3, C15.5.
MW is an average of single-ring aromatic and PAH species with C* = 10A6 ug m-3 detected in mobile source
vehicle NMOG emissions.
12.58284
3242
SVOCN1, C* = 1 e-1 ug m-3
SVOCN1
Semi-volatile Organic Compounds of Saturation Concentration (C*) 0.1 ug m-3. MW based on assignment to
representative alkane,C34.5
5.100451E-07
3241
SVOCPO, C* = 1 eO ug m-3
SVOCPO
Semi-volatile Organic Compounds of Saturation Concentration (C*) 1 ug m-3. MW based on assignment to
representative alkane,C31
5.672355E-06
3240
SVOCP1, C* = 1e1 ugm-3
SVOCP1
Semi-volatile Organic Compounds of Saturation Concentration (C*) 10 ug m-3. MW based on assignment to
representative alkane,C27.5
6.388709E-05
3239
SVOCP2, C* = 1e2 ug m-3
SVOCP2
Semi-volatile Organic Compounds of Saturation Concentration (C*) 100 ug m-3. MW based on assignment to
representative alkane,C24
7.312151 E-04
3238
IVOCP3, C* = 1e3 ug m-3
IVOCP3
Intermediate Volatility Organic Compounds of Saturation Concentration (C*) 1,000 ug m-3. MW based on
assignment to representative alkane,C21
8.346193E-03
3237
IVOCP4, C* = 1e4 ug m-3
IVOCP4
Intermediate Volatility Organic Compounds of Saturation Concentration (C*) 10,000 ug m-3. MW based on
assignment to representative alkane,C18
9.720859E-02
3236
IVOCP5, C* = 1e5 ug m-3
IVOCP5
Intermediate Volatility Organic Compounds of Saturation Concentration (C*) 100,000 ug m-3. MW based on
assignment to representative alkane,C15.5
1.126736
3235
IVOCP6, C* = 1e6 ug m-3
IVOCP6
Intermediate Volatility Organic Compounds of Saturation Concentration (C*) 1,000,000 ug m-3. MW based on
assignment to representative alkane, C13
13.47184
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With the release of SPECIATE 5.0, we have introduced profiles for mobile sources (vehicles, offroad
mobile, and aircraft) that explicitly distribute organic mass among low volatility, semi-volatile,
intermediate volatility and volatile organic compounds (LVOCs, SVOCs, IVOCs, and VOCs,
respectively). These were developed from data from both existing and new measurement studies as
presented in Lu et al., 2018. The profiles have been shown to be highly consistent with existing mobile
profiles in the VOC range. However, much of the IVOC and SVOC mass has been underrepresented in
the past. The new profiles offer a more complete picture of emissions in these ranges, and the resulting
secondary organic aerosol (SOA) formation that follows. To accommodate these important classes of
pollutants, we use the new species added to the SPECIATE database, with properties chosen to
effectively propagate information about the partitioning behavior of emissions from individual sources to
downstream models, including large-scale 3D models. Unlike AE6 profiles, the mass can exceed 100%
for the PM-VBS profiles because the estimate is now accounting for the total mass of SVOCs, some of
which may have been undetected by particle emission measurement techniques.
The workbook developed for these profiles shows the calculations used to transform PM-AE6 into VBS
and provides the data for the GAS-VBS profiles. For these initial profiles the new metadata fields added
to the PROFILE table were not available, but the SWG thought it was necessary to include them to
indicate to researchers the additional measurements that are needed to inform the model developers as
they advance the incorporation of VBS in the atmospheric models
L. Data from Tunnel Studies
No profiles from tunnel studies were added to SPECIATE 5.0, however, they are in the database from
previous versions. Profiles generated from tunnel studies should be associated with onroad motor vehicle
emissions, including mixtures of gasoline and diesel exhaust, evaporative sources, road dust, tire wear,
brake wear, etc. These types of profiles can be identified from references in the database as well as the
NOTES field. While these types of profiles may not be useful for the purposes of emission inventory
development (since they are mixtures of many emission sources), they are useful for source
apportionment (receptor) modeling. In some cases, where certain lanes of the tunnel are restricted to
onroad light-duty or onroad heavy-duty vehicles, the profile could be identified as an onroad gasoline or
onroad diesel profile, respectively. In addition, emissions measured in these studies may only represent
limited modes of operation under certain conditions (e.g vehicles traveling at relatively constant speed).
M. TOG-to-VOC RATIO
The process of calculating the TOG-to-VOC RATIO (previously called VOC-to-TOG conversion factor
in SPECIATE 4.5 and older versions) for a given profile consists of determining the species in the profile
that are exempted from the EPA's regulatory definition of VOC. The formula is provided in Table 1. The
EPA's regulatory definition of VOC and the updated list of exempt VOC are available in the Electronic
Code of Federal Regulations: Title 40 —»¦ Chapter I —»¦ Subchapter C —> Part 51 —»¦ Subpart F —> §51.100.
A direct link is here: http://www.ecfr.gov/cgi-bin/text-
idx?SID=b77fdl7146a534c225c8557b5ed4a469&node=40:2.0.1.1.2.3.8.1&rgn=div8 (last accessed
March 2019).
Based on the EPA's list of exempt VOCs, database queries are used to compute the TOG-to-VOC
RATIO. For example, if a profile contains 20% methane (an exempt VOC) and 80% VOC, the TOG-to-
VOC RATIO is the sum of all species divided by the portion that is VOC, or 100 80 in this example.
The resulting conversion factor (1.25) is stored with the profile in the VOC to TOG field. It can be
applied to an estimate of VOC emissions to estimate TOG emissions. For composite profiles, the
conversion factors are computed after the composites are developed.
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N. Composite PM and TOG Profiles
Many emission source categories have multiple speciation profiles in prior SPECIATE versions. All
profiles from prior SPECIATE versions are carried forward to SPECIATE 5.0. There are 131 composite
PM profiles (Reff et al., 2009) carried forward into the SPECIATE 5.0 database. There are four composite
tire dust and brake wear PM profiles (95495 - 95462) added to SPECIATE 4.5 and carried forward into
the SPECIATE 5.0 database. Additional composite profiles were added to SPECIATE 5.0. Users may
utilize composite profiles to avoid manual comparison of several relevant, but diverse, profiles as they
were created by the SWG to be representative of the average for the source category. Users may equally
prefer their own analysis of the constituent profiles, determining the best fit for their needs, thereby
obviating the need for the composites.
The PM-composite profiles developed by Reff et al. (2009) are identified by PROFILE CODE that start
with ""91 xxx." The term "composite" is also included at the end of the name in the NAME field in the
PROFILES table. The composite profiles are easily identified by the ORIGINAL COMPOSITE field
(allowed value = "O" for Original, "C for Composite, Null for legacy profiles). The PROFILE NOTES
field in the PROFILES table identifies the individual profiles (first included in the SPECIATE 4.2
database) upon which the composite profiles are based. The documentation provided in the NOTES field
is also provided in the DESCRIPTION field in the KEYWORDREFERENCE table; the
REF DOCUMENT field in the KEYWORD REFERENCE table is null since the composite profiles are
based on more than one individual profile. Users may look-up the references for the individual profiles in
the database to identify the ones supporting the PM-composite profiles. The weight percent value of each
species included in the composite profile is based on the median weight percent value available from the
individual profiles upon which the composite profile is based. For some source categories (e.g., paved
road dust), composite profiles are created hierarchically by forming a subcomposite profile based on
profiles that are measured from very similar source tests (e.g., Central California road dust) and then
computing a composite based on the median of the subcomposite profiles. In these profiles, the median is
chosen over the mean to help mitigate possible large errors stemming from the presence of outlier
samples and measurements (Reff et al., 2009). Null values in the individual profiles are treated as "no
data available" and are excluded from determining the median value for the composite profile. Zero
values in the individual profiles are assumed to mean that the weight percent value for a species is zero
and is included in determining the median value for the composite profile. OC and EC composite values
are calculated by the following method to account for differing analytical methods:
1. Prior to profile compositing, the OC and EC fractions are summed to calculate TC for each
source profile.
2. The mean OC, mean EC, and mean TC values are calculated for each source category. If any
SPECIATE profiles in a source category measured carbon using a TOR method, then only those
profiles are included in the mean calculations. If no profiles in the category measured carbon by
TOR, then all profiles are used to calculate mean OC, EC, and TC values.
3. Two ratios are calculated using the above mean values for each source category: OC:TC and
EC:TC.
4. "Carbon method corrected" OC and EC values are calculated for each SPECIATE profile by
multiplying the source category specific OC:TC and EC:TC ratios against the original TC values
of each source profile.
5. The medians of these "Carbon method corrected" OC and EC values in each source category are
taken as the final value for the composite profile of each source category.
In addition to PM composite profiles, there are a set of composite TOG profiles (95325 - 95333, 95398 -
95408, 95417 - 95428) added to SPECIATE 5.0. Profiles 95325 (Chemical manufacturing industry wide
composite) and 95326 (Pulp and paper industry wide composite) are composites based on the median of
each species and re-normalized by the sum of species (EPA Work Assignment WA 2-02). Profiles 95398
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and 95399 - 95408 are a set of composite profiles representing oil and natural gas production industry in
Colorado and California, respectively. These oil and natural gas production industry composites are based
on the mean of individual profiles in the same emission source type (e.g., oil well tanks), because some of
them only have two to five individual profiles and no meaningful median composites can be calculated.
For the case of Profile 95398, it was found that the compositions are very comparable when they are
based on median and mean. This is because the sample size (27 individual profiles) is relatively large and
their compositions are similar.
Composite TOG profile codes 95417 - 95420 are based on individual TOG profiles reported by oil
production companies in the EPA Region 8 Tribal Minor Source Registration database. Individual
profiles of the same source type (e.g., oil tank battery vent gas) are weighted by respective company oil or
natural gas production rate to calculate the composite profile (e.g., Profile 95419) to represent the "Oil
Field - Condensate Tank Battery Vent Gas" in Uinta Basin, Utah.
Profiles 95421 - 95428 are composite TOG profiles based on reviews of the current state of knowledge
regarding the chemical composition of emissions and emission factors (EFs) for prescribed burning and
wildfires in United States (Urbanski, 2014).
O. Molecular Weights
The SPECIATE 5.0 database contains a SPECIES PROPERTIES table that includes 2,814 unique
species (both individual compounds and mixtures). Since SPECIATE 5.0 includes all profiles from
SPECIATE 3.2, the molecular weights (MWs) as well as other species information are included in the
SPECIATE 5.0 database. The MWs for new species are obtained from the EPA's SRS database. If the
MW for a species is not available in the SRS, then internet search engines are utilized to look for a MW.
Alternatively, the MW from the same class of compounds is applied. For example, Species ID 2624 (1,4-
Dimethyl-2-ethylcyclohexane), the MW of l,3-Dimethyl-2-ethylcyclohexane is used. If a MW cannot be
identified for a species, a default average MW (i.e., 137.19 grams/mole) is assumed. This default MW is
recommended by Dr. William Carter of University of California at Riverside who uses the value to
process input files for air quality modeling.
P. Quality Assurance Project Plan
A "SPECIATE 4.0 Quality Management Plan/Quality Assurance Project Plan" was developed at the
beginning of the SPECIATE update project and has been updated for SPECIATE 5.0 to document
changes in quality assurance/quality control responsibilities and refinements to procedures. This
document is available by request.
Q. Protocol for Revising Speclatlon Profiles in a Published Version of the
SPECIATE Database
A new and important part of the SPECIATE project is how to revise the database if a profile becomes
outdated or an error is discovered in a profile's underlying data. As the SWG continues to add new source
profiles and improve the functions and quality of the database, the SWG has identified source profiles
with incorrect weight percent and/or compound entries. For example, there have been errors discovered in
the laboratory reported data that were used for SPECIATE. Since some of those problematic profiles were
used in past modeling and/or emission inventory assessments, the SWG recommends not changing or
removing any numbers from previously published SPECIATE versions. The SWG's reason is that the
numbers, regardless of accuracy, have been used in modeling and elsewhere and it would be impossible to
change all of the published literature and unpublished decisions. The consensus recommendation is that a
notation should be included in the database where profiles have changed subsequent to their original
publication in SPECIATE.
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CHAPTER IV.IMPORTANT NOTES AND COMMENTS
Below are the changes and notes that are made to the SPECIATE database, once it is confirmed with the
data sources that a profile(s) is incorrect.
1. A note indicating the errors and replacing profile codes is added in the NOTES field in the
PROFILES table;
2. The note is then documented in the REVISION LIST table that records all changes made to the
database; and
3. The corrected profile is added to the database and assigned the original profile code, e.g., profile
code 4567, with an alpha notation like 4567a and further refinements with b, c, d, and so on.
Note that the above convention was not always done with SPECIATE profiles so reading the notes
remains important.
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CHAPTER V. SOURCE PROFILE PREPARATION METHODS
CHAPTER V. Source Profile Preparation Methods
Chemical speciation data of air pollution sources are typically provided in one of three common formats -
weight percent format, EF format, or weight percent of carbon. The methods used to prepare speciation
profiles for SPECIATE depend upon the format of the speciated data as described below:
• Weight percent format - both CARB and DRI speciated datasets are provided in weight percent
format, which only need to be augmented with profile metadata to support the new SPECIATE tables
described above (i.e., keywords, documentation, analytical and sampling methods, profile quality
ratings, pollution source descriptions, etc.). EPA gasoline and diesel profiles are also available in
weight percent format, and therefore undergo the same processing procedures as CARB and DRI
profiles, except that oxygenates (ethanol, MTBE, and TAME) are adjusted based on response factors
by GC/FID (Lewis, 2004) as described in subsection H. After applying corrections, the fuels profiles
are normalized to 100%.
• Emission factor format - EPA foliar fuels speciation data and speciation data from the California
Institute of Technology are available as EFs (e.g., mg/kilogram of biomass burned, mg/kilometer
traveled, and mg/kilogram of meat cooked). For each source type, EFs of all speciated compounds
and unidentified species (when available) are summed to obtain the total VOC or TOG EFs. The
individual species EFs are then divided by the total EFs and multiplied by 100 to convert to weight
percent. The normalization bases of VOC or TOG can sometimes be measured with instruments and
analytical methods that are different from those used to determine speciation. For cases when the
reported VOC or TOG normalization bases are larger than the sum of speciated mass, the remaining
unidentified species mass (called "Unknown") is added to the profile to generate the total VOC or
TOG. Part of the discrepancy is due to the fact that different analytical methods applied in each
speciation sample are more accurate for certain sets of compounds than others. Also note that, since
the unidentified species are unknown, their masses are often not quantifiable. The unidentified
compounds are usually unresolved mixtures with GC.
• Weight percent of carbon format - few speciation data sets are reported in weight percent of carbon,
instead of the entire molecule. Using ethane (C2H6) as an example, the mass from the two carbons
was reported, but not for hydrogen atoms. The carbon mass is converted to account for the whole
molecule mass by [Wt. C% x ethane MW (30.07)] [2 x carbon MW (12.01)]. After converting all
compounds, the entire profile is normalized by the sum of converted weight percent.
In some instances, organic compounds in PM are also speciated. These organic species are divided by PM
mass, as is done for other ions and elements in PM. For PM profiles, PM-associated organic species mass
is not included in the PM mass to avoid double-counting with OC (i.e., carbon atoms in each organic
species are already represented in the OC fraction). After obtaining the weight fraction for each species,
this value is multiplied by 100 to obtain weight percent.
After converting speciated data to weight percent, the profile information listed in the data dictionary
(e.g., CAS number, keywords, documentation, analytical and sampling methods, profile quality ratings,
pollution source descriptions) is added based on the information provided in the original reference(s) for
each profile (e.g., peer-reviewed papers and technical reports).
Many organic species have several chemical names (e.g., methylene chloride and dichloromethane). The
database has been revised to be consistent with the nomenclature used commonly within the U. S. (e.g.,
from sources such as chemfinder.com). These chemical names are consistent with those available in the
EPA SRS database
(https://iaspub.epa.gov/sor internet/registrv/substreg/searchandretrieve/substancesearch/search.do (last
accessed April 2019). In addition, errors have been found for some of the CAS numbers provided in the
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CHAPTER V. SOURCE PROFILE PREPARATION METHODS
original speciation data. Therefore, CAS numbers are checked by a program following the design of the
CAS numbering system (CAS, 2004).
Limitations of SPECIATE 5.0 include the following:
1. "Unknown," "Unidentified," and "Undefined VOC' species - In SPECIATE 4.1 and earlier
versions (i.e., 3.2 and 4.0), several profiles contain unspeciated mass identified as "Unknown,"
"Unidentified," or "Undefined VOC." In some cases, more than one of these terms appears in the
same profile. Users should know that all three terms represent the mass associated with
unidentified species in the profile. For SPECIATE 4.2 and later versions of SPECIATE, the SWG
decided to use one term, "Unknown," to identify unspeciated mass in profiles. The database has
been revised accordingly.
2. Use of profiles with low quality ratings - Profile quality ratings are dictated by the age or vintage
of the data (VINTAGE RATING) and number of samples (DATA QUANTITY RATING). For
example, Profile codes 4526 - 4534 are gasoline vapor profiles collected in 2004. Even though,
these profiles are relatively recent and provide comprehensive coverage of species, they have an
overall quality rating of "E" because they are based on one sample. Note that gasoline fuels of
different grades and produced by different refineries can have a wide range of gasoline vapor
compositions. For example, in the same set of profiles (#4526 - 4534), n-butane varies from 22%
to 41%. Therefore, the species composition of the individual profiles can vary significantly even
though samples were collected from the same area in the same month. In this case, a composite
profile based on those profiles (#4526 - 4534) is recommended. Low quality rating profiles
should be used with caution since the low rating often indicates source sectors for which profiles
are based on a single sample.
The SWG developed a quality assessment scoring system (QSCORE, see Appendix E) to easily
recognize and assign value points to indicators of a strong, well planned and executed study,
which is presented in a complete and logical manner. The comprehensive evaluation framework
guides the reviewer to assign quality value points to the areas of the study deemed most important
for use in SPECIATE. Therefore, SPECIATE users are encouraged to consider QSCORE, which
is only available for new profiles in SPECIATE 5.0, over profile quality ratings.
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CHAPTER VI. FUTURE DIRECTIONS
CHAPTER VI. Future Directions
This section outlines future work we see as being needed to improve SPECIATE. Some of this work has
been started with SPECIATE 5.0 and needs to be further thought out and extended. Other parts have not
yet begun but should be considered moving forward.
• Interim Releases of SPECIATE: Currently we have an approximately triennial process to update the
SPECIATE database and make it available to the general public. This future work will focus on
development of interim releases to make profiles available before triennial major releases of
SPECIATE. This would allow for improvements in both modeling and assessments based on these
updated interim profiles. The rigor of getting these profiles into SPECIATE, even with an interim
release, would remain the same as described earlier in this document. For example, we already have a
number of data sources on SPECIATE's Master Evaluation of Profiles spreadsheet (from which we
can develop new SPECIATE profiles). In addition, EPA's ORD is conducting testing of sources of
interest such as biomass burning, data from which profiles can be updated more timely with interim
releases.
• Streamline Data Entry into SPECIATE: The SWG is interested to explore more streamlined ways
to add data into SPECIATE. This could include new software or techniques for getting the requisite
data for a source-testing program into SPECIATE. This may also allow for team members to more
easily accomplish this task and added quality assurance to ensure the proper species information
(names, synonyms) are entered. Ideally the process can be expanded to the broader community so that
those collecting the data can provide them directly into SPECIATE.
• Identify Profiles used in Air Quality Modeling: There are sometimes requests for a list of profiles
that are used in photochemical air quality regulatory modeling, that information is not easily available
currently in SPECIATE. Future work would include development of a tool that will enable users to
explore the profiles that are being used/have been used in different modeling platforms, further
allowing for downloading that information into a convenient format such as Microsoft Excel®.
• Including Volatility Basis Set (VBS) fields in SPECIATE: VBS provides a unified framework for
gas-aerosol partitioning of low volatility particle-phase compounds, semi-volatile compounds, and
VOCs. A better characterization of such a set of compounds begins with better and more complete
information being contained in SPECIATE for both PM and VOC composition. Recent studies have
revealed that POA, SOA, and the organic vapors in equilibrium with them, together form a dynamic
system that constantly evolves due to multi-generation oxidation. First, POA, previously treated as
nonvolatile and nonreactive, can evaporate, oxidize, and re-condense to form SOA, which is known
as aging of POA. Second, gas-phase oxidation products of traditional SOA precursors (i.e., NMHCs)
can undergo multiple generations of oxidation, which has been demonstrated by smog-chamber
experiments using gas-phase oxidation products as reactants (Ng et al., 2011; Lambe et al., 2012;
Tkacik et al., 2014). Third, IVOCs, currently not included or misclassified in emission inventories,
have been shown to make a substantial contribution to the SOA budget in spite of being a small
fraction of the overall organic gas emissions for many sources like gasoline vehicles (Robinson et al.,
2007; Zhao et al., 2014; Lu et al., 2018). All of these new processes could lead to elevated SOA
levels and oxidation state, but they are not accounted for in most chemical transport models (CTMs);
inclusion can help explain the differences between model predictions and measurements. To address
this in SPECIATE, we have begun to include fields that can hold the type of information needed by
air quality modelers to access these data for more robust modeling. As discussed Chapter IV (Section
K), we also added a small number of PM-VBS and Gas-VBS profiles to SPECIATE 5.0. However,
this work in SPECIATE is in its infancy. The goal moving forward would be to better understand PM
and VOC test results, make sure researchers are measuring what we need so that we have better-
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CHAPTER VI. FUTURE DIRECTIONS
resolved lumped categories based on the most recent methods of detection and adding single-
compounds where we have information on them.
As we move forward, for POC, we should recognize that users are interested in moving from the
OC/NCOM paradigm we have now to something more compound focused (total OM from single
compounds or classes of compounds), consistent with how we handle the VOC side currently. This
shift in focus will impact how speciation measurements are made and assist in how CTMs use the
organic mass. Results to date suggest that the partitioning of OC mass does not respond to OC; it
responds to OM. Total OM is therefore, for modeling efforts, more important to constrain than OC,
although both are important. The proposal suggests we continue to provide the OC as a diagnostic
species in every profile ~ this is useful information, particularly because it exists for so many sources
now. But as we move forward, we should strive to provide the profiles with compounds or classes in
terms of their total OM and discontinue downstream use of the OC and NCOM altogether when
possible. This would mean that SPECIATE would need to accommodate such test results and that a
redesign is needed for software that processes profiles so they may be used in CTMs.
• Make more complete inclusion of actual EFs in SPECIATE: The main focus on SPECIATE has
been the collection of mass fractions (weight percents). However, these data may have been
computed from EFs. In SPECIATE 4.5, the "Other Gases" table had a field for the EF, but the Gas
and PM tables did not. In SPECIATE 5.0, these tables are combined, resulting in a field for the
species EF. We also added a field for the master pollutant (e.g., TOG, PM) EF. We have populated a
small number of the profiles with actual EFs as available from research studies. In the future, we
should continue to add data as we have it for all the more recent profiles in SPECIATE. Having EFs
would help bridge the potential mis-match that occurs when fractions measured at vastly different
conditions are married with master pollutants (VOC or PM) which could have been measured at not
only different conditions but also with totally different test methods.
• Improve Speciation Tool: The Speciation Tool uses SPECIATE data as a key input in order to
create model-ready profiles from the "raw" species profiles in SPECIATE. The tool creates TOG
profiles for numerous photochemical mechanisms. For PM profiles, some calculations and
manipulation of the measured data needs to be done in SPECIATE in order for the Speciation Tool to
create the model-ready profiles for the air quality modeling. Work on including the capability for
developing PM-AE6 ready profiles into the Speciation Tool would alleviate the need to put model-
ready profiles into SPECIATE. This may require additional metadata for SPECIATE. For example,
an important step is to reconstruct the PM mass and to make adjustments if the sum of reconstructed
species weight percents exceeds 100%. Since a profile may include species that would double count
mass if summed together, it would be important to indicate which species in the PM profile would
double count one another (e.g., a PM profile with specific individual polycyclic aromatic
hydrocarbons would double count POC and PNCOM).
• Follow up on SPECIATE needs: As discussed in Chapter IV, Section A, we have identified profiles
that need updates or new data. To follow up on this study, we first would explore the data in
SPECIATE to determine whether any existing profiles are available in the database that would
address the needs. The next step would be to conduct a literature search and outreach to the research
community to seek new data.
• Improved Outreach of SPECIATE needs and availability: Better outreach to researchers, both
internal and external, on what's needed beyond just the mass fractions, including some of the new
needs identified earlier in this section and needs for more complete metadata.
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June 2019 | 49
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-------
APPENDIX A
APPENDIX A. Listing of New Profiles Added to the SPECIATE 5.0 Database
See Table A-l on next page.
Abt Associates
Final Report
June 2019 | A-1
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APPENDIX A
Table A-1. List of New Organic Gas Profiles (Profile Type = GAS, GAS-VBS) Added to the SPECIATE 5.0 Database
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95476
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Campbell County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Campbell
County, Wyoming
95477
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Campbell County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Campbell
County, Wyoming
95478
Oil and Gas Production - Composite Profile - Condensate Tank, Campbell County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Condensate Tank, Campbell
County, Wyoming
95479
Oil and Gas Production - Composite Profile - Oil Tank, Campbell County, Wyoming
GAS
Oil and Gas Production; Composite Profile - Oil Tank, Campbell County,
Wyoming
95480
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Carbon County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Carbon
County, Wyoming
95481
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Converse County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Converse
County, Wyoming
95482
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Converse County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Converse
County, Wyoming
95483
Oil and Gas Production - Composite Profile - Condensate Tank, Converse County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Condensate Tank, Converse
County, Wyoming
95484
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Crook County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Crook County,
Wyoming
95485
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Fremont County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Fremont
County, Wyoming
95486
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Fremont County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Fremont
County, Wyoming
95487
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Hot Springs County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Hot Springs
County, Wyoming
95488
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Johnson County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Johnson
County, Wyoming
95489
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Laramie County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Laramie
County, Wyoming
95490
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Lincoln County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Lincoln
County, Wyoming
95491
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Lincoln County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Lincoln
County, Wyoming
95492
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Niobrara County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Niobrara
County, Wyoming
95493
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Sublette County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Sublette
County, Wyoming
A-2 | June 2019
Final Report
Abt Associates
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APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95494
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Sublette County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Sublette
County, Wyoming
95495
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Sweetwater County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Sweetwater
County, Wyoming
95496
Oil and Gas Production - Composite Profile - Condensate Tank, Sweetwater County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Condensate Tank, Sweetwater
County, Wyoming
95497
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Sweetwater County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Sweetwater
County, Wyoming
95498
Oil and Gas Production - Composite Profile - Raw Gas, Gas Well, Uinta County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Gas Well, Uinta
County, Wyoming
95499
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Weston County,
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Weston
County, Wyoming
95500
Oil and Gas Production - Composite Profile - Raw Gas, Oil Well, Natrona County
Wyoming
GAS
Oil and Gas Production; Composite Profile - Raw Gas, Oil Well, Natrona
County, Wyoming
95505
2-stroke Small Off-road Engine Exhaust - MTBE Gasoline
GAS
2-stroke; Small Off-road Engine Exhaust; MTBE Gasoline; leaf blowers;
trimmers
95506
4-stroke Small Off-road Engine Exhaust - MTBE Gasoline
GAS
4-stroke; Small Off-road Engine Exhaust; MTBE Gasoline; leaf blowers;
trimmers; soil tillers; lawnmowers
95507
Consumer and Commercial Products - Adhesives and Sealants Composite CARB 2010
Survey
GAS
Consumer and Commercial Products; Adhesives and Sealants Composite
CARB 2010 Survey
95508
Consumer and Commercial Products - Household Composite CARB 2010 Survey
GAS
Consumer and Commercial Products; Household Composite CARB 2010
Survey
95509
Consumer and Commercial Products - Personal Care Composite CARB 2010 Survey
GAS
Consumer and Commercial Products; Personal Care Composite CARB 2010
Survey
95510
Consumer and Commercial Products - Automotive Aftermarket Composite CARB 2010
Survey
GAS
Consumer and Commercial Products; Automotive Aftermarket Composite
CARB 2010 Survey
95511
Consumer and Commercial Products - All FIFRA Related Products Composite CARB
2010 Survey
GAS
Consumer and Commercial Products; All FIFRA Related Products Composite
CARB 2010 Survey
95512
Consumer and Commercial Products - Composite CARB 2010 Survey
GAS
Consumer and Commercial Products; Composite CARB 2010 Survey
95513
Architectural Coatings - Solvent and Waterborne Composite CARB 2005 Survey
GAS
Architectural Coatings; Solvent and Waterborne Composite CARB 2005
Survey
95536
Oil and Natural Gas Production - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
Oil and gas; Evaporation pond
95537
Oil and Natural Gas Production - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
Oil and gas; Evaporation pond
95538
Oil and Natural Gas Production - Produced Water Pond - Snow covered and icy pond
GAS
Produced water
Oil and gas; Evaporation pond
95539
Oil and Natural Gas Production - Produced Water Pond - Snow covered and icy pond
GAS
Produced water
Oil and gas; Evaporation pond
95540
Oil and Natural Gas Production - Produced Water Pond - Unfrozen pond
GAS
Produced water
Oil and gas; Evaporation pond
95541
Oil and Natural Gas Production - Produced Water Pond - Unfrozen pond
GAS
Produced water
Oil and gas; Evaporation pond
Abt Associates
Final Report
June 2019 | A-3
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95542
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95543
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen netted pond
GAS
Produced water
0
I and gas; Evaporation pond
95544
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen netted pond
GAS
Produced water
0
I and gas; Evaporation pond
95545
0
I and Natural Gas Product
on - Produced Water Pond - partially frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95546
0
I and Natural Gas Product
on - Produced Water Pond - partially frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95547
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95548
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95549
0
I and Natural Gas Product
on - Produced Water Pond - Snowy frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95550
0
I and Natural Gas Product
on - Produced Water Pond - New ice on pond
GAS
Produced water
0
I and gas; Evaporation pond
95551
0
I and Natural Gas Product
on - Produced Water Pond - New ice on pond
GAS
Produced water
0
I and gas; Evaporation pond
95552
0
I and Natural Gas Product
on - Produced Water Pond - New ice on pond
GAS
Produced water
0
I and gas; Evaporation pond
95553
0
I and Natural Gas Product
on - Produced Water Pond - partially frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95554
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95555
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95556
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95557
0
I and Natural Gas Product
on - Produced Water Pond - Snowy frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95558
0
I and Natural Gas Product
on - Produced Water Pond - Snowy frozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95559
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95560
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95561
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95562
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95563
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95564
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95565
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95566
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95567
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95568
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen briny pond
GAS
Produced water
0
I and gas; Evaporation pond
95569
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95570
0
I and Natural Gas Product
on - Produced Water Pond - Unfrozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95571
0
I and Natural Gas Product
ion - Produced Water Pond - Unfrozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95572
0
I and Natural Gas Product
ion - Produced Water Pond - Unfrozen pond
GAS
Produced water
0
I and gas; Evaporation pond
95573
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95574
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95575
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
A-4 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95576
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95577
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95578
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95579
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95580
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95581
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95582
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95583
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95584
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95585
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95586
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95588
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95589
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95590
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95591
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95592
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95593
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95594
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95595
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95596
0
I and Natural Gas Product
on - Produced Water Pond - Netted pond
GAS
Produced water
O
I and gas; Evaporation pond
95597
0
I and Natural Gas Product
on - Produced Water Pond - Netted pond
GAS
Produced water
O
I and gas; Evaporation pond
95598
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95599
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95600
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95601
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95602
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95603
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95604
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95605
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95606
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95607
0
I and Natural Gas Product
ion - Produced Water Pond - Netted pond
GAS
Produced water
0
I and gas; Evaporation pond
95608
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95609
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95610
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
Abt Associates
Final Report
June 2019 | A-5
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95611
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95612
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95613
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95614
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95615
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95616
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95617
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95618
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95619
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95620
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95621
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95622
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95623
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95624
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95625
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95626
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95627
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95628
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95629
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95630
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95631
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95632
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95633
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95634
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95635
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95636
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95637
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95638
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95639
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95640
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95641
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95642
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95643
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95644
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water; Oi
I and gas; Evaporation pond
A-6 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95645
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95646
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95647
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95648
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95649
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95650
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95651
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95652
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95653
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95654
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95655
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95656
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95657
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95658
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95659
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95660
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95661
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95662
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95663
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95664
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95665
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95666
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95667
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95668
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95669
0
I and Natural Gas Product
on - Produced Water Pond - Netted pond
GAS
Produced water
0
I and gas; Evaporation pond
95670
0
I and Natural Gas Product
on - Produced Water Pond - Netted pond
GAS
Produced water
0
I and gas; Evaporation pond
95671
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95672
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95673
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95674
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95675
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95676
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95677
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95678
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
Abt Associates
Final Report
June 2019 | A-7
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95679
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95680
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95681
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95682
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95683
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95684
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95685
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95686
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95687
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95688
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95689
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95690
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95691
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95692
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95693
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95694
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95695
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95696
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95697
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95698
0
I and Natural Gas Product
on - Produced Water Pond - Netted pit
GAS
Produced water
O
I and gas; Evaporation pond
95699
0
I and Natural Gas Product
on - Produced Water Pond - Netted pit
GAS
Produced water
O
I and gas; Evaporation pond
95700
0
I and Natural Gas Product
on - Produced Water Pond - Netted pit
GAS
Produced water
O
I and gas; Evaporation pond
95701
0
I and Natural Gas Product
on - Produced Water Pond - Netted pit
GAS
Produced water
O
I and gas; Evaporation pond
95702
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95703
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95704
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95705
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
I and gas; Evaporation pond
95706
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95707
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95708
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95709
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95710
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95711
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
95712
0
I and Natural Gas Product
ion - Produced Water Pond
GAS
Produced water
0
I and gas; Evaporation pond
A-8 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95713
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95714
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95715
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95716
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95717
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95718
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95719
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95720
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95721
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95722
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95723
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95724
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95725
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95726
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95727
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95728
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95729
0
I and Natural Gas Product
on - Produced Water Pond - actively aerated pond
GAS
Produced water
O
and gas; Evaporation pond
95730
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95731
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95732
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95733
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95734
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95735
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95736
0
I and Natural Gas Product
on - Produced Water Pond
GAS
Produced water
O
and gas; Evaporation pond
95781
0
I and Natural Gas Product
on - Produced Water Pond - Utah
GAS
Produced water
O
and gas; Evaporation pond
95782
0
I and Natural Gas Product
on - Produced Water Pond - Wyoming
GAS
Produced water
O
and gas; Evaporation pond
95335a
Diesel Exhaust - Heavy-heavy duty truck - 2011 model year corrected
GAS
Diesel Exhaust; Heavy-heavy duty truck; 2011 model year
95784
Gasoline Exhaust - E10 gasoline - Cold Start - 0 oF
GAS
Gasoline Exhaus
t; E10 gasoline; Cold Start; 0 oF
95785
Gasoline Exhaust - E10 gasoline - Cold Start - 20 oF
GAS
Gasoline Exhaus
t; E10 gasoline; Cold Start; 20 oF
95786
Gasoline Exhaust - E10 gasoline - Cold Start - 75 oF
GAS
Gasoline Exhaus
t; E10 gasoline; Cold Start; 75 oF
95787
Gasoline Exhaust - E10 gasoline - FTP75 Composite - 0 oF
GAS
Gasoline Exhaus
t; E10 gasoline; FTP75 Composite; 0 oF
95788
Gasoline Exhaust - E10 gasoline - FTP75 Composite - 20 oF
GAS
Gasoline Exhaus
t; E10 gasoline; FTP75 Composite; 20 oF
95789
Gasoline Exhaust - E10 gasoline - FTP75 Composite - 75 oF
GAS
Gasoline Exhaus
t; E10 gasoline; FTP75 Composite; 75 oF
95790
Gasoline Exhaust - E10 gasoline - US06 Composite - 0 oF
GAS
Gasoline Exhaus
t; E10 gasoline; US06 Composite; 0 oF
Abt Associates
Final Report
June 2019 | A-9
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95791
Gasoline Exhaust - E10 gasoline - US06 Composite - 20 oF
GAS
Gasoline Exhaust; E10 gasoline; US06 Composite; 20 oF
95792
Gasoline Exhaust - E10 gasoline - US06 Composite - 75 oF
GAS
Gasoline Exhaust; E10 gasoline; US06 Composite; 75 oF
CARB3001
CONS PRD- CONSTRUCTION, PANEL, OR FLOOR COVERING ADHESIVE (2010
UPDATE)
GAS
CONS PRD- CONSTRUCTION, PANEL, OR FLOOR COVERING ADHESIVE
(2010 UPDATE)
CARB3002
CONS PRD- GENERAL PURPOSE ADHESIVE (2010 UPDATE)
GAS
CONS PRD- GENERAL PURPOSE ADHESIVE (2010 UPDATE)
CARB3003
CONS PRD-AEROSOL ADHESIVE (INCLUDING INDSTRIAL) (2010 UPDATE)
GAS
CONS PRD-AEROSOL ADHESIVE (INCLUDING INDSTRIAL) (2010
UPDATE)
CARB3004
CONS PRD- PIPE CEMENT AND PRIMER (2010 UPDATE)
GAS
CONS PRD- PIPE CEMENT AND PRIMER (2010 UPDATE)
CARB3005
CONS PRD- SEALANT AND CAULKING COMPOUND (2010 UPDATE)
GAS
CONS PRD- SEALANT AND CAULKING COMPOUND (2010 UPDATE)
CARB3006
CONS PRD- BUG AND TAR REMOVER (2010 UPDATE)
GAS
CONS PRD- BUG AND TAR REMOVER (2010 UPDATE)
CARB3007
CONS PRD- AUTO HARD PASTE WAX (2010 UPDATE)
GAS
CONS PRD- AUTO HARD PASTE WAX (2010 UPDATE)
CARB3008
CONS PRD- AUTOMOTIVE INSTANT DETAILER (2010 UPDATE)
GAS
CONS PRD-AUTOMOTIVE INSTANT DETAILER (2010 UPDATE)
CARB3009
CONS PRD- AUTOMOTIVE POLISH,SEALANT,WAX,GLAZE (2010 UPDATE)
GAS
CONS PRD-AUTOMOTIVE POLISH,SEALANT,WAX,GLAZE (2010 UPDATE)
CARB3010
CONS PRD- AUTOMOTIVE RUBBING OR POLISHING COMPOUND (2010 UPDATE)
GAS
CONS PRD- AUTOMOTIVE RUBBING OR POLISHING COMPOUND (2010
UPDATE)
CARB3011
CONS PRD- TIRE CLEANER AND WHEEL CLEANER (2010 UPDATE)
GAS
CONS PRD- TIRE CLEANER AND WHEEL CLEANER (2010 UPDATE)
CARB3012
CONS PRD- AUTOMOTIVE BRAKE CLEANER (2010 UPDATE)
GAS
CONS PRD-AUTOMOTIVE BRAKE CLEANER (2010 UPDATE)
CARB3013
CONS PRD- CARBURETOR OR FUEL-INJECTION AIR INTAKE CLEANER (2010
UPDATE)
GAS
CONS PRD- CARBURETOR OR FUEL-INJECTION AIR INTAKE CLEANER
(2010 UPDATE)
CARB3014
CONS PRD- ENGINE DEGREASER (2010 UPDATE)
GAS
CONS PRD- ENGINE DEGREASER (2010 UPDATE)
CARB3015
CONS PRD- TIRE SEALANTS AND INFLATOR (2010 UPDATE)
GAS
CONS PRD- TIRE SEALANTS AND INFLATOR (2010 UPDATE)
CARB3016
CONS PRD- AUTOMOTIVE UNDERCOATINGS - AEROSOL (2010 UPDATE)
GAS
CONS PRD-AUTOMOTIVE UNDERCOATINGS - AEROSOL (2010 UPDATE)
CARB3017
CONS PRD- AUTOMOTIVE WINDSHIELD WASHER FLUID - NON TYPE A AREAS
(2010 U)
GAS
CONS PRD- AUTOMOTIVE WINDSHIELD WASHER FLUID - NON TYPE A
AREAS (2010 U)
CARB3018
CONS PRD- PAINT REMOVER OR STRIPPER (2010 UPDATE)
GAS
CONS PRD- PAINT REMOVER OR STRIPPER (2010 UPDATE)
CARB3019
CONS PRD- MULTI-PURPOSE SOLVENT AND PAINT THINNER (2010 UPDATE)
GAS
CONS PRD- MULTI-PURPOSE SOLVENT AND PAINT THINNER (2010
UPDATE)
CARB3020
CONS PRD- DISINFECTANTS (ALL FORMS) (2010 UPDATE)
GAS
CONS PRD- DISINFECTANTS (ALL FORMS) (2010 UPDATE)
CARB3021
CONS PRD- SANITIZER (2010 UPDATE)
GAS
CONS PRD- SANITIZER (2010 UPDATE)
CARB3022
CONS PRD- NON-SELECTIVE TERRESTRIAL HERBICIDE (2010 UPDATE)
GAS
CONS PRD- NON-SELECTIVE TERRESTRIAL HERBICIDE (2010 UPDATE)
CARB3023
CONS PRD- FLEA AND TICK INSECTICIDE (2010 UPDATE)
GAS
CONS PRD- FLEA AND TICK INSECTICIDE (2010 UPDATE)
CARB3024
CONS PRD- FLYING BUG INSECTICIDE - AEROSOL (2010 UPDATE)
GAS
CONS PRD- FLYING BUG INSECTICIDE - AEROSOL (2010 UPDATE)
CARB3025
CONS PRD- FLYING BUG INSECTICIDE - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- FLYING BUG INSECTICIDE - NON-AEROSOL (2010 UPDATE)
CARB3026
CONS PRD- WASP OR HORNET INSECTICIDE (2010 UPDATE)
GAS
CONS PRD-WASP OR HORNET INSECTICIDE (2010 UPDATE)
CARB3027
CONS PRD- LAWN AND GARDEN INSECTICIDE (2010 UPDATE)
GAS
CONS PRD- LAWN AND GARDEN INSECTICIDE (2010 UPDATE)
A-10 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
CARB3028
CONS PRD- CRAWLING BUG INSECTICIDE - AEROSOL (2010 UPDATE)
GAS
CONS PRD- CRAWLING BUG INSECTICIDE - AEROSOL (2010 UPDATE)
CARB3029
CONS PRD- CRAWLING BUG INSECTICIDE - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- CRAWLING BUG INSECTICIDE - NON-AEROSOL (2010
UPDATE)
CARB3030
CONS PRD- INSECTICIDE FOGGER-AEROSOL (2010 UPDATE)
GAS
CONS PRD- INSECTICIDE FOGGER-AEROSOL (2010 UPDATE)
CARB3031
CONS PRD- INSECT REPELLENT - AEROSOL (2010 UPDATE)
GAS
CONS PRD- INSECT REPELLENT - AEROSOL (2010 UPDATE)
CARB3032
CONS PRD- INSECT REPELLENT - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- INSECT REPELLENT - NON-AEROSOL (2010 UPDATE)
CARB3033
CONS PRD- CARPET AND UPHOLSTERY CLEANER-AEROSOL (2010 UPDATE)
GAS
CONS PRD- CARPET AND UPHOLSTERY CLEANER - AEROSOL (2010
UPDATE)
CARB3034
CONS PRD- CARPET AND UPHOLSTERY CLEANER - NON-AEROSOL (2010
UPDATE)
GAS
CONS PRD- CARPET AND UPHOLSTERY CLEANER - NON-AEROSOL
(2010 UPDATE)
CARB3035
CONS PRD- SPOT REMOVER - AEROSOL (2010 UPDATE)
GAS
CONS PRD- SPOT REMOVER - AEROSOL (2010 UPDATE)
CARB3036
CONS PRD- SPOT REMOVER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- SPOT REMOVER - NON-AEROSOL (2010 UPDATE)
CARB3037
CONS PRD- FABRIC PROTECTANT - AEROSOL (2010 UPDATE)
GAS
CONS PRD- FABRIC PROTECTANT - AEROSOL (2010 UPDATE)
CARB3038
CONS PRD- FLOOR WAX STRIPPER (2010 UPDATE)
GAS
CONS PRD- FLOOR WAX STRIPPER (2010 UPDATE)
CARB3039
CONS PRD- GENERAL PURPOSE CLEANER - AEROSOL (2010 UPDATE)
GAS
CONS PRD- GENERAL PURPOSE CLEANER - AEROSOL (2010 UPDATE)
CARB3040
CONS PRD- GENERAL PURPOSE CLEANER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- GENERAL PURPOSE CLEANER - NON-AEROSOL (2010
UPDATE)
CARB3041
CONS PRD- GENERAL PURPOSE DEGREASER - AEROSOL (2010 UPDATE)
GAS
CONS PRD- GENERAL PURPOSE DEGREASER - AEROSOL (2010
UPDATE)
CARB3042
CONS PRD- GENERAL PURPOSE DEGREASER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- GENERAL PURPOSE DEGREASER - NON-AEROSOL (2010
UPDATE)
CARB3043
CONS PRD- GLASS CLEANER - AEROSOL (2010 UPDATE)
GAS
CONS PRD- GLASS CLEANER - AEROSOL (2010 UPDATE)
CARB3044
CONS PRD- GLASS CLEANER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- GLASS CLEANER - NON-AEROSOL (2010 UPDATE)
CARB3045
CONS PRD- METAL POLISH OR CLEANSER (2010 UPDATE)
GAS
CONS PRD- METAL POLISH OR CLEANSER (2010 UPDATE)
CARB3046
CONS PRD- OVEN CLEANER-AEROSOL (2010 UPDATE)
GAS
CONS PRD- OVEN CLEANER - AEROSOL (2010 UPDATE)
CARB3047
CONS PRD- OVEN CLEANER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- OVEN CLEANER - NON-AEROSOL (2010 UPDATE)
CARB3048
CONS PRD- BATHROOM AND TILE CLEANER - AEROSOL (2010 UPDATE)
GAS
CONS PRD- BATHROOM AND TILE CLEANER - AEROSOL (2010 UPDATE)
CARB3049
CONS PRD- BATHROOM AND TILE CLEANER - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- BATHROOM AND TILE CLEANER - NON-AEROSOL (2010
UPDATE)
CARB3050
CONS PRD- LAUNDRY PREWASH (2010 UPDATE)
GAS
CONS PRD- LAUNDRY PREWASH (2010 UPDATE)
CARB3051
CONS PRD- LAUNDRY STARCH OR SIZING (2010 UPDATE)
GAS
CONS PRD- LAUNDRY STARCH OR SIZING (2010 UPDATE)
CARB3052
CONS PRD- DUSTING AID - AEROSOL (2010 UPDATE)
GAS
CONS PRD- DUSTING AID - AEROSOL (2010 UPDATE)
CARB3053
CONS PRD- DUSTING AID - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- DUSTING AID - NON-AEROSOL (2010 UPDATE)
CARB3054
CONS PRD- FLOOR POLISH OR WAX - RESILIENT AND NONRESILIENT (2010
UPDATE)
GAS
CONS PRD- FLOOR POLISH OR WAX - RESILIENT AND NONRESILIENT
(2010 UPDATE)
CARB3055
CONS PRD-FLOOR POLISH OR WAX - WOOD (2010 UPDATE)
GAS
CONS PRD- FLOOR POLISH OR WAX-WOOD (2010 UPDATE)
Abt Associates
Final Report
June 2019 | A-11
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
CARB3056
CONS PRD- FURNITURE MAINTENANCE PRODUCT - AEROSOL (2010 UPDATE)
GAS
CONS PRD- FURNITURE MAINTENANCE PRODUCT - AEROSOL (2010
UPDATE)
CARB3057
CONS PRD- FURNITURE MAINTENANCE PRODUCT - NON-AEROSOL (2010
UPDATE)
GAS
CONS PRD- FURNITURE MAINTENANCE PRODUCT - NON-AEROSOL
(2010 UPDATE)
CARB3058
CONS PRD- MULTIPURPOSE LUBRICANT (2010 UPDATE)
GAS
CONS PRD- MULTIPURPOSE LUBRICANT (2010 UPDATE)
CARB3059
CONS PRD- SILICONE BASED MULTI-PURPOSE LUBRICANT (2010 UPDATE)
GAS
CONS PRD- SILICONE BASED MULTI-PURPOSE LUBRICANT (2010
UPDATE)
CARB3060
CONS PRD- PENETRANT (2010 UPDATE)
GAS
CONS PRD- PENETRANT (2010 UPDATE)
CARB3061
CONS PRD- SPECIAL PURPOSE LUBRICANT (2010 UPDATE)
GAS
CONS PRD- SPECIAL PURPOSE LUBRICANT (2010 UPDATE)
CARB3062
CONS PRD- SINGLE PHASE AEROSOL AIR FRESHENER (2010 UPDATE)
GAS
CONS PRD- SINGLE PHASE AEROSOL AIR FRESHENER (2010 UPDATE)
CARB3063
CONS PRD- DOUBLE PHASE AEROSOL AIR FRESHENER (2010 UPDATE)
GAS
CONS PRD- DOUBLE PHASE AEROSOL AIR FRESHENER (2010 UPDATE)
CARB3065
CONS PRD- LIQUID OR PUMP AIR FRESHENER (2010 UPDATE)
GAS
CONS PRD- LIQUID OR PUMP AIR FRESHENER (2010 UPDATE)
CARB3066
CONS PRD- CHARCOAL LIGHTER MATERIAL (2010 UPDATE)
GAS
CONS PRD- CHARCOAL LIGHTER MATERIAL (2010 UPDATE)
CARB3067
CONS PRD- AEROSOL COOKING SPRAY (2010 UPDATE)
GAS
CONS PRD- AEROSOL COOKING SPRAY (2010 UPDATE)
CARB3068
CONS PRD- ANTIPERSPIRANT (2010 UPDATE)
GAS
CONS PRD-ANTIPERSPIRANT (2010 UPDATE)
CARB3069
CONS PRD- UNDERARM DEODORANT (2010 UPDATE)
GAS
CONS PRD- UNDERARM DEODORANT (2010 UPDATE)
CARB3070
CONS PRD- ASTRINGENTS AND TONER (2010 UPDATE)
GAS
CONS PRD-ASTRINGENTS AND TONER (2010 UPDATE)
CARB3071
CONS PRD- PERSONAL FRAGRANCE PRODUCT (FRAGRANCE <= 20%) (2010
UPDATE)
GAS
CONS PRD- PERSONAL FRAGRANCE PRODUCT (FRAGRANCE <= 20%)
(2010 UPDATE)
CARB3072
CONS PRD- PERSONAL FRAGRANCE PRODUCT (FRAGRANCE > 20%) (2010
UPDATE)
GAS
CONS PRD- PERSONAL FRAGRANCE PRODUCT (FRAGRANCE > 20%)
(2010 UPDATE)
CARB3073
CONS PRD- HAIR SPRAY (2010 UPDATE)
GAS
CONS PRD- HAIR SPRAY (2010 UPDATE)
CARB3074
CONS PRD- HAIR SHINE (2010 UPDATE)
GAS
CONS PRD- HAIR SHINE (2010 UPDATE)
CARB3075
CONS PRD- NAIL COATING (2010 UPDATE)
GAS
CONS PRD- NAIL COATING (2010 UPDATE)
CARB3076
CONS PRD- RUBBING ALCOHOL (2010 UPDATE)
GAS
CONS PRD- RUBBING ALCOHOL (2010 UPDATE)
CARB3077
CONS PRD- HEAVY-DUTY HAND CLEANSER OR SOAP (2010 UPDATE)
GAS
CONS PRD- HEAVY-DUTY HAND CLEANSER OR SOAP (2010 UPDATE)
CARB3078
CONS PRD- DEODORANT BODY SPRAY (2010 UPDATE)
GAS
CONS PRD- DEODORANT BODY SPRAY (2010 UPDATE)
CARB3079
CONS PRD- DRYER SHEET (2010 UPDATE)
GAS
CONS PRD- DRYER SHEET (2010 UPDATE)
CARB3080
CONS PRD- ODOR REMOVER OR ELIMINATOR (2010 UPDATE)
GAS
CONS PRD- ODOR REMOVER OR ELIMINATOR (2010 UPDATE)
CARB3081
CONS PRD- WINDSHIELD WATER REPELLENT (2010 UPDATE)
GAS
CONS PRD-WINDSHIELD WATER REPELLENT (2010 UPDATE)
CARB3082
CONS PRD- FLOOR MAINTENANCE PRODUCT (2010 UPDATE)
GAS
CONS PRD- FLOOR MAINTENANCE PRODUCT (2010 UPDATE)
CARB3083
CONS PRD- TEMPORARY HAIR COLOR - AEROSOL (2010 UPDATE)
GAS
CONS PRD- TEMPORARY HAIR COLOR - AEROSOL (2010 UPDATE)
CARB3084
CONS PRD- INSULATING AND SEALING FOAM (2010 UPDATE)
GAS
CONS PRD- INSULATING AND SEALING FOAM (2010 UPDATE)
CARB3085
CONS PRD- HAND SANITIZER (2010 UPDATE)
GAS
CONS PRD- HAND SANITIZER (2010 UPDATE)
CARB3086
CONS PRD- PERSONAL CARE WIPES (2010 UPDATE)
GAS
CONS PRD- PERSONAL CARE WIPES (2010 UPDATE)
A-12 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
CARB3087
CONS PRD- FABRIC PROTECTANT - NON-AEROSOL (2010 UPDATE)
GAS
CONS PRD- FABRIC PROTECTANT - NON-AEROSOL (2010 UPDATE)
CARB3088
CONS PRD- SUN SCREEN AND TANNING PRODUCT (2010 UPDATE)
GAS
CONS PRD- SUN SCREEN AND TANNING PRODUCT (2010 UPDATE)
CARB3089
CONS PRD- FABRIC SOFTENER (2010 UPDATE)
GAS
CONS PRD- FABRIC SOFTENER (2010 UPDATE)
CARB3090
CONS PRD- MOTHBALLS (2010 UPDATE)
GAS
CONS PRD- MOTHBALLS (2010 UPDATE)
CARB3091
CONS PRD- BRUSH CLEANER (2010 UPDATE)
GAS
CONS PRD- BRUSH CLEANER (2010 UPDATE)
CARB3092
CONS PRD- AUTOMOTIVE WINDSHIELD WASHER FLUID - TYPE A AREAS (2010
UPDT)
GAS
CONS PRD- AUTOMOTIVE WINDSHIELD WASHER FLUID - TYPE A AREAS
(2010 UPDT)
CARB3093
CONS PRD- PRESSURIZED GAS DUSTER (2010 UPDATE)
GAS
CONS PRD- PRESSURIZED GAS DUSTER (2010 UPDATE)
CARB3094
CONS PRD- WITCH HAZEL (2010 UPDATE)
GAS
CONS PRD-WITCH HAZEL (2010 UPDATE)
CARB3095
CONS PRD- MOTOR VEHICLE WASH AND CLEANER (2010 UPDATE)
GAS
CONS PRD- MOTOR VEHICLE WASH AND CLEANER (2010 UPDATE)
CARB3096
CONS PRD- ALL OTHER ADHESIVES (2010 UPDATE)
GAS
CONS PRD-ALL OTHER ADHESIVES (2010 UPDATE)
CARB3097
CONS PRD- OTHER SEALANTS (2010 UPDATE)
GAS
CONS PRD- OTHER SEALANTS (2010 UPDATE)
CARB3098
CONS PRD- OTHER CLEANERS AND DEGREASERS (2010 UPDATE)
GAS
CONS PRD- OTHER CLEANERS AND DEGREASERS (2010 UPDATE)
CARB3100
CONS PRD- OTHER LAUNDRY (2010 UPDATE)
GAS
CONS PRD- OTHER LAUNDRY (2010 UPDATE)
CARB3101
CONS PRD- OTHER MISC HOUSEHOLD PRODUCTS (2010 UPDATE)
GAS
CONS PRD- OTHER MISC HOUSEHOLD PRODUCTS (2010 UPDATE)
CARB3102
CONS PRD- OTHER PERSONAL CARE PRODUCTS (2010 UPDATE)
GAS
CONS PRD- OTHER PERSONAL CARE PRODUCTS (2010 UPDATE)
CARB3103
CONS PRD- OTHER PESTICIDES AND INSECTICIDES (2010 UPDATE)
GAS
CONS PRD- OTHER PESTICIDES AND INSECTICIDES (2010 UPDATE)
CARB3104
CONS PRD- OTHER VEHICLE MAINTENANCE PRODUCTS (2010 UPDATE)
GAS
CONS PRD- OTHER VEHICLE MAINTENANCE PRODUCTS (2010 UPDATE)
CARB3105
CONS PRD- MISC ART AND OFFICE PRODUCTS (2010 UPDATE)
GAS
CONS PRD- MISC ART AND OFFICE PRODUCTS (2010 UPDATE)
CARB3106
CONS PRD- OTHER LAWN AND GARDEN PRODUCTS (2010 UPDATE)
GAS
CONS PRD- OTHER LAWN AND GARDEN PRODUCTS (2010 UPDATE)
CARB3107
CONS PRD- OTHER AIR FRESHENERS (2010 UPDATE)
GAS
CONS PRD- OTHER AIR FRESHENERS (2010 UPDATE)
CARB3901
2004 Architectural Coatings - solvent based - 2005 survey
GAS
2004 Architectural Coatings - solvent based - 2005 survey
CARB3902
2004 Architectural Coatings - water based - 2005 survey
GAS
2004 Architectural Coatings - water based - 2005 survey
G4420
Rice Straw Burning Gap-filled from 4420
GAS
Rice Straw Burning; Agricultural Burning; Prescribed Burning
G4421
Wheat Straw Burning Gap-filled from 4421
GAS
Wheat Straw Burning; Agricultural Burning; Prescribed Burning
G8746
Rice Straw and Wheat Straw Burning Composite of G4420 and G4421
GAS
Rice and Wheat Straw Burning; Agricultural Burning; Prescribed Burning
G95223TOG
Poultry Production - Average of Production Cycle with gapfilled methane and ethane
GAS
Poultry Production
G95240TOG
Beef Cattle Farm and Animal Waste with gapfilled methane and ethane
GAS
Beef Cattle Farm; Animal Waste
G95241TOG
Swine Farm and Animal Waste with gapfilled methane and ethane
GAS
Swine Farm; Animal Waste
G95467
Residential Wood Combustion - Fireplace, Softwood
GAS
Residential Wood Combustion; Fireplace; Softwood
G95468
Residential Wood Combustion - Fireplace, Hardwood
GAS
Residential Wood Combustion; Fireplace; Hardwood
G95469
Residential Wood Combustion - Noncatalytic Woodstove, Hardwood
GAS
Residential Wood Combustion; Noncatalytic Woodstove; Hardwood
G95470
Residential Wood Combustion - Fireplace, Synthetic
GAS
Residential Wood Combustion; Fireplace; Synthetic
SUG01
Sugar Cane Pre-Harvest Burning Florida
GAS
Sugar cane; Biomass burning
Abt Associates
Final Report
June 2019 | A-13
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
SUG02
Sugar Cane Pre-Harvest Burning Mexico
GAS
Sugar cane; Biomass burning
SUG03
Sugar Cane Pre-Harvest Burning Florida and Mexico Composite
GAS
Sugar cane; Biomass burning
100VBS
Onroad gasoline vehicle cold-start with VBS
GAS-
VBS
On-road gasoline exhaust-Cold UC, VBS
101VBS
Onroad gasoline vehicle hot-start with VBS
GAS-
VBS
On-road gasoline exhaust-Hot start, VBS
102VBS
Gas-turbine (aircraft) engine supplemented with aircraft profile 5565 with VBS
GAS-
VBS
Aircraft engine exhaust-4% thrust, VBS
103VBS
Heavy Duty diesel with DPF, combination of previous measurements with VBS
GAS-
VBS
On-road non-DPF diesel vehicle exhaust, VBS
A-14 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
Table A-2. List of New PM Profiles (Type = PM, PM-AE6, PM-VBS) Added to the SPECIATE 5.0 Database
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95759
Residential Wood Combustion - non-EPA Certified Woodstove, Pine
PM
Residential Wood Combustion
Woodstove, Pine
95760
Residential Wood Combustion - non-EPA Certified Woodstove, Almond
PM
Residential Wood Combustion
Woodstove, Almond
95761
Residential Wood Combustion - non-EPA Certified Woodstove, Almond
PM
Residential Wood Combustion
Woodstove, Almond
95762
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine
PM
Residential Wood Combustion
Woodstove, Pine
95763
Residential Wood Combustion - Fireplace, Oak
PM
Residential Wood Combustion
Fireplace, Oak
95764
Residential Wood Combustion - Fireplace, Oak
PM
Residential Wood Combustion
Fireplace, Oak
95765
Residential Wood Combustion - Fireplace, Juniper
PM
Residential Wood Combustion
Fireplace, Juniper
95766
Residential Wood Combustion - Fireplace, Juniper
PM
Residential Wood Combustion
Fireplace, Juniper
95767
Residential Wood Combustion - Fireplace, Juniper
PM
Residential Wood Combustion
Fireplace, Juniper
95768
Residential Wood Combustion - Fireplace, Oak Composite
PM
Residential Wood Combustion
Fireplace, Oak Composite
95769
Residential Wood Combustion - Fireplace, Juniper Composite
PM
Residential Wood Combustion
Fireplace, Juniper Composite
95770
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine Composite
PM
Residential Wood Combustion
Woodstove, Pine Composite
95771
Residential Wood Combustion - Non-EPA Certified Woodstove, Almond Composite
PM
Residential Wood Combustion
Woodstove, Almond Composite
95772
Residential Wood Combustion - Fireplace-Juniper, Woodstove-Pine, Lake Tahoe Study
Composite
PM
Residential Wood Combustion; Woodstove, Softwood Composite
95773
Residential Wood Combustion - Composite of fireplace burning oak and Woodstoves
burning almond
PM
Residential Wood Combustion; Composite of fireplace burning oak and
Woodstoves burning almond
95774
Residential Wood Combustion - Fireplace, Oak and Juniper Composite
PM
Residential Wood Combustion; Fireplace, Oak and Juniper Composite
95775
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine and Almond
Composite
PM
Residential Wood Combustion; Woodstove, Pine and Almond Composite
95776
Residential Wood Combustion - Composite of fireplace and woodstove burning oak,
juniper, pine, or almond
PM
Residential Wood Combustion; Composite of fireplace and woodstove burning
oak, juniper, pine, almond
95777
Paved Road Dust
PM
Paved Road Dust
95778
Paved Road Dust
PM
Paved Road Dust
95779
Paved Road Dust
PM
Paved Road Dust
95780
Paved Road Dust
PM
Paved Road Dust
95463
Residential Wood Combustion - Fireplace, Softwood
PM-AE6
Residential Wood Combustion; Fireplace; Softwood
95464
Residential Wood Combustion - Fireplace, Hardwood
PM-AE6
Residential Wood Combustion; Fireplace; Hardwood
95465
Residential Wood Combustion - Noncatalytic Woodstove, Hardwood
PM-AE6
Residential Wood Combustion; Noncatalytic Woodstove; Hardwood
95466
Residential Wood Combustion - Fireplace, Synthetic
PM-AE6
Residential Wood Combustion; Fireplace; Synthetic
95475
Composite -Refinery Fuel Gas and Natural Gas Combustion
PM-AE6
AE6; Composite - Natural Gas Combustion
95501
Agricultural Burning - Wheat Straw - China
PM-AE6
Agricultural Burning; Wheat Straw
95502
Agricultural Burning - Rice Straw - China
PM-AE6
Agricultural Burning; Rice Straw
95503
Agricultural Burning - Corn Stalk - China
PM-AE6
Agricultural Burning; Corn Stalk
Abt Associates
Final Report
June 2019 | A-15
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95504
Agricultural Burning Composite - Wheat Straw, Rice Straw and Corn Stalk - China
PM-AE6
Agricultural Burning; Composite
95514
Coal Combustion - Prater Creek Coal
PM-AE6
Coal Combustion; Prater Creek Coal; Pulverized Coal
95515
Coal Combustion - Prater Creek w/biomass
PM-AE6
Coal Combustion; Prater Creek with biomass; Pulverized Coal
95516
Coal Combustion - Black Thunder Coal
PM-AE6
Coal Combustion; Black Thunder Coal; Pulverized Coal
95517
Coal Combustion - Bailey Mine Coal
PM-AE6
Coal Combustion; Bailey Mine Coal; Pulverized Coal
95518
Coal Combustion - Western Canadian lignite
PM-AE6
Coal Combustion; Western Canadian lignite
95519
Unpaved Road Dust - Detroit
PM-AE6
Unpaved Road Dust; Detroit
95520
Urban Soil - Detroit
PM-AE6
Urban Soil; Detroit
95521
Agricultural Soil - Detroit
PM-AE6
Agricultural Soil; Detroit
95522
Paved Road Dust - Cleveland
PM-AE6
Paved Road Dust; Cleveland
95523
Unpaved Road Dust - Cleveland
PM-AE6
Unpaved Road Dust; Cleveland
95524
Urban Soil - Cleveland
PM-AE6
Urban Soil; Cleveland
95525
Agricultural Soil - Cleveland
PM-AE6
Agricultural Soil; Cleveland
95526
Paved Road Dust - Saint Louis
PM-AE6
Paved Road Dust; Saint Louis
95527
Unpaved Road Dust - Saint Louis
PM-AE6
Unpaved Road Dust; Saint Louis
95528
Urban Soil - Saint Louis
PM-AE6
Urban Soil; Saint Louis
95529
Paved Road Dust - Chicago
PM-AE6
Paved Road Dust; Chicago
95530
Unpaved Road Dust - Chicago
PM-AE6
Unpaved Road Dust; Chicago
95531
Construction Soil - Chicago
PM-AE6
Construction Soil; Chicago
95532
Agricultural Soil - Cincinnati
PM-AE6
Agricultural Soil; Cincinnati
95533
Paved Road Dust - San Joaquin Valley
PM-AE6
Paved Road Dust; San Joaquin Valley
95534
Paved Road Dust - Los Angeles
PM-AE6
Paved Road Dust; Los Angeles
95535
Paved Road Dust - California
PM-AE6
Paved Road Dust; California
95737
Residential Wood Combustion - non-EPA Certified Woodstove, Pine
PM-AE6
Residential Wood Combustion
Woodstove, Pine
95738
Residential Wood Combustion - non-EPA Certified Woodstove, Almond
PM-AE6
Residential Wood Combustion
Woodstove, Almond
95739
Residential Wood Combustion - non-EPA Certified Woodstove, Almond
PM-AE6
Residential Wood Combustion
Woodstove, Almond
95740
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine
PM-AE6
Residential Wood Combustion
Woodstove, Pine
95741
Residential Wood Combustion - Fireplace, Oak
PM-AE6
Residential Wood Combustion
Fireplace, Oak
95742
Residential Wood Combustion - Fireplace, Oak
PM-AE6
Residential Wood Combustion
Fireplace, Oak
95743
Residential Wood Combustion - Fireplace, Juniper
PM-AE6
Residential Wood Combustion
Fireplace, Juniper
95744
Residential Wood Combustion - Fireplace, Juniper
PM-AE6
Residential Wood Combustion
Fireplace, Juniper
95745
Residential Wood Combustion - Fireplace, Juniper
PM-AE6
Residential Wood Combustion
Fireplace, Juniper
95746
Residential Wood Combustion - Fireplace, Oak Composite
PM-AE6
Residential Wood Combustion
Fireplace, Oak Composite
95747
Residential Wood Combustion - Fireplace, Juniper Composite
PM-AE6
Residential Wood Combustion
Fireplace, Juniper Composite
A-16 | June 2019
Final Report
Abt Associates
-------
APPENDIX A
PROFILE
CODE
PROFILE_NAME
PROFILE
TYPE
KEYWORD
95748
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine Composite
PM-AE6
Residential Wood Combustion; Woodstove, Pine Composite
95749
Residential Wood Combustion - Non-EPA Certified Woodstove, Almond Composite
PM-AE6
Residential Wood Combustion; Woodstove, Almond Composite
95750
Residential Wood Combustion - Fireplace-Juniper, Woodstove-Pine, Lake Tahoe Study
Composite
PM-AE6
Residential Wood Combustion; Woodstove, Softwood Composite
95751
Residential Wood Combustion - Composite of fireplace burning oak and Woodstoves
burning almond
PM-AE6
Residential Wood Combustion; Composite of fireplace burning oak and
Woodstoves burning almond
95752
Residential Wood Combustion - Fireplace, Oak and Juniper Composite
PM-AE6
Residential Wood Combustion; Fireplace, Oak and Juniper Composite
95753
Residential Wood Combustion - Non-EPA Certified Woodstove, Pine and Almond
Composite
PM-AE6
Residential Wood Combustion; Woodstove, Pine and Almond Composite
95754
Residential Wood Combustion - Composite of fireplace and woodstove burning oak,
juniper, pine, or almond
PM-AE6
Residential Wood Combustion; Composite of fireplace and woodstove burning
oak, juniper, pine, almond
95756
Paved Road Dust
PM-AE6
Paved Road Dust
95757
Paved Road Dust
PM-AE6
Paved Road Dust
95758
Paved Road Dust
PM-AE6
Paved Road Dust
95783
Aircraft Exhaust - Composite - AE6
PM-AE6
Aircraft Exhaust; Jet Engine Exhaust
3766AE6
Forest Fire - AE6
PM-AE6
Vegetative Burning; Forest Fire
5675AE6
Marine Vessel - Auxiliary Engine - Marine Gas Oil - with AE6 species added
PM-AE6
Marine Vessel; Auxiliary Engine; Marine Gas Oil
95125a
Gas-fired boiler exhaust
PM-AE6
AE6; Gas-fired boiler exhaust
95126a
Gas-fired process heater exhaust
PM-AE6
AE6; Gas-fired process heater exhaust
95127a
Gas-fired internal combustion combined cycle/cogeneration plant exhaust
PM-AE6
AE6; Gas-fired internal combustion combined cycle/cogeneration plant exhaust
95128a
Institutional boiler exhaust fueled with No. 6 fuel oil
PM-AE6
AE6; Institutional boiler exhaust fueled with No. 6 oil
8873VBS
Aircraft Exhaust, VBS
PM-VBS
Aircraft Exhaust, VBS
8992VBS
Light Duty Gasoline Vehicles-Start, VBS
PM-VBS
Gasoline Vehicles Exhaust; Start; Volatility Basis Set (VBS)
8993VBS
Light-duty Gasoline Vehicles Exhaust - Stabilized Running, VBS
PM-VBS
Gasoline Vehicles Exhaust; Hot Stabilized Running
8994VBS
Conventional Diesel Exhaust - Idle Cycle, VBS
PM-VBS
Conventional Diesel Exhaust; Idle
8995VBS
Conventional Diesel Exhaust - Transient Cycle, VBS
PM-VBS
Conventional Diesel Exhaust; Hot Stabilized Running
8996VBS
Diesel Exhaust - Heavy-heavy duty truck - 2007 model year with NCOM, VBS
PM-VBS
2007 to 2009 Heavy-Duty Diesel Exhaust
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APPENDIX B
APPENDIX B. Protocol for Expansion of SPECIATE Database
MEMORANDUM
Date: May 30, 2005
To: Lee Beck, U.S. Environmental Protection Agency, Office of Research and Development
From: Y. Hsu and S. Roe, E.H. Pechan & Associates, Inc.
Subject: Protocol for Expansion of the SPECIATE Database
EPA Contract No. 68-D-00-265, WA No. 4-46
This memorandum is intended to guide profile data collectors on how to collect and present source profile
data to maximize their utility to SPECIATE users, to assist future SPECIATE managers in assessing
whether the data should be incorporated, and to facilitate the process for preparing profiles in SPECIATE
format.
Background
In order to ensure that future profile development meets the needs of the SPECIATE user community, the
Workgroup has prepared several recommendations for speciation profile developers based on recent
SPECIATE database updates and previous guidance from EPA (EPA, 2002) and other scientists (Watson
and Chow, 2002). For this discussion, SPECIATE users are defined as individuals who: (1) conduct
regional haze, PM2.5, and ozone modeling; (2) prepare speciated emissions inventories; (3) use the
Chemical Mass Balance or other receptor models; (4) and/or verify profiles derived from ambient
monitoring measurements by multivariate receptor models such as UNMIX.
Speciation Data Collection
Profiles are defined as the weight percent of chemical species that make up a source-specific emission
stream. Volatile organic compound (VOC) profiles should include the weight percent of each of the
species present. When all organic gas species are present (e.g. methane, carbonyls, hydrocarbons), these
profiles are referred to as total organic gas (TOG) profiles. At a minimum, these profiles should include
the 56 Photochemical Assessment Monitoring Station (PAMS) species, as well as any other species that
are available.
Particulate matter (PM) profiles should include the weight percent for each of the species present.
Minimum data requirements are for the major elements reported by the IMPROVE and PM2.5 Speciation
Trends networks, water-soluble ions (sulfates and nitrates at a minimum, plus ammonium, potassium,
sodium, chloride, fluoride, phosphate, calcium, and magnesium, if available), and carbon fractions [Total
Carbon (TC), Organic Carbon (OC), and Elemental Carbon (EC)], preferably with other fractions that are
defined by the method, such as the eight IMPROVE carbon fractions and carbonate carbon). Organic
fractions, isotopic abundances, organic compounds, and single particle properties should be included,
where they are reported and well-defined. Test results from dilution sampling trains are recommended for
use in SPECIATE, since these results come closest to representing the composition of emissions in the
ambient air.
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APPENDIX B
Profile data must contain information on the chemical abundance of each species noted above. These data
can be defined as the fraction of mass emissions of PM/VOCVTOG or the mass emission rate of each
species (e.g. lb/ton, g/VMT. etc.). In addition to the estimate of central tendency for each species (e.g.
mean, median), an estimate of the variability of each species should also be provided (e.g. standard
deviation). Priority should be given to profiles that express the mean and standard deviation of individual
test profiles for representative samples. If statistics other than the mean and standard deviation are
provided, the method used to estimate central tendency and variability should be described.
Available information on the analytical uncertainty for individual test profiles should be identified and
described separately. For example, if the analytical method for a certain species is known to have a
precision of +/- 20%, then this information should be listed for each applicable species.
Documentation
The primary reference for the profile should be cited as the source of documentation, not secondary
references that might have compiled profile data from one or more primary references. Secondary
references should be cited only when original profiles have been modified (i.e. by aerosol aging, different
sample compositing, different normalization methods, etc.). The notes column in the SPECIATE database
should be used to store this information, as well as additional descriptive information on the profile, such
as vehicle model year, engine size, vehicle identification number, and other descriptors that might be used
to document a mobile source profile.
Profile developers must provide extensive documentation of their results. This should include
documentation of the entire experimental program. Where appropriate, this should include fuel type,
operating parameters, type of facility, location, and date of test. Non-detects or incomplete analyses
should be documented so that the reader fully understands the analytical results.
Data Format
Profile developers should transmit data in a form that can be easily added to the SPECIATE database. The
new SPECIATE 4.0 database is a Microsoft Access®) relational database containing eight tables as
described in Table C-l of this appendix. The SPECIATE data structure is completely documented in the
final report for SPECIATE 4.0. Information should be filled in as completely as possible, including
references, test methods, analytical methods, Chemical Abstracts Service (CAS) numbers, data quality
ratings, normalization basis, etc.
Data Normalization
Methods for profile normalization should be clearly documented, and the rationale for selecting the
normalization basis should be stated. Normalization of organic gas data should be mass specific (i.e. mass
species/mass TOG; emission rate species/emission rate TOG). Volume carbon basis is not recommended
because it is objective (assumptions are needed regarding the composition of unresolved species).
Whenever possible, the total gas chromatography (GC)-elutable organic gases normalization basis should
be used and documented.
Normalization of PM data should be size-specific. Ideally, the profile will be normalized on total PM
(with a specified upper size limit), PMio and PM2.5. However, normalization based on other size fractions
can also be accommodated in SPECIATE. The normalized mass can be measured or be the weighted sum
of major chemical components (sulfate, nitrate, ammonium, soil elements with assumed or measured
oxides, organic carbon, elemental carbon, and sea salt). Profiles normalized on total gravimetric mass are
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APPENDIX B
preferred; however, if the sum of measured species basis is used, this should be noted and the reasoning
for selecting this method stated.
Speciation Data Quality
Recommendations for or against inclusion of profiles in SPECIATE will be based on the perceived
overall quality of the profiles. There are no simple criteria that can be set to scrutinize speciation data for
inclusion in the SPECIATE 4.0 database. The supporting information housed within SPECIATE is
therefore critically important. The SPECIATE 4.0 database provides structure sufficient to thoroughly
document profiles and their underlying analysis, and should be completed as thoroughly as possible when
preparing profiles for potential inclusion in the database.
Each profile has a quality rating that is assigned by the profile developer. The quality rating protocol is
completely documented in the final report for SPECIATE 4.0. Speciation profiles developed from the
following methods should be given a lower data quality rating:
1. Samples from combustion sources not collected by dilution sampling;
2. Low total speciated percentage (less than 80%);
3. PM profiles normalized by the "sum of species" mass, which assumes profiles of this type are
fully speciated; and
4. Any noticeable outliers or other unreasonable test results (see examples provided below).
Additional profile quality considerations include:
• Appropriate Method - Reviewers experienced in analytical methods and application of
speciation profiles will need to determine if characteristic compounds are present and properly
measured. Sampling and analytical procedures need to be specific to the source and documented
as thoroughly as possible. For example, the EPA Method TO-14 is not an appropriate method for
dairy farm emission speciation. Since this method was developed to test industrial sources, fatty
acids and other important organic species were not included in the target species list.
• Measurement Precision - Low precision is expected for certain species; the data quality ratings
should reflect this issue. In cases where the sampling or analytical methods are found to be
wholly inappropriate for a given species, these data should not be included in SPECIATE. For
example, the wet chemistry using 2,4-Dinitrophenylhydrazine sampling procedure is not
appropriate for acrolein measurement due to its poor recovery according to a study by California
Air Resources Board (CARB) (Halm, 2003).
• Overall Test Program Confidence - Results obtained from the test program should be
consistent with expectations for that source, and if not, the differences should be sufficiently
accounted for. For example, in an U.S. Air Force sponsored study (AFIERA/RSEQ, 1998)
measuring aircraft exhaust compositions, a brief discussion in the measurement section showed
that the contractor measured essentially the same concentrations of target compounds in the
background air as in the samples collected from aircraft exhaust. As a result, toxic species were
reported at relatively low emission rates in this study. In cases where there are significant
unexplainable results, the data should not be included in the SPECIATE database.
• Source Category-specific Considerations - For certain source categories such as the pulp and
paper industry, oxygenated compounds contribute significantly to organic gas emissions. The
generic THC method using FID calibrated with hydrocarbon standards (e.g. hexane) does not
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APPENDIX B
properly characterize the total TOG or VOC emissions. For processes whose emissions are
dominated by methanol, this compound (and other oxygenated species) should be sampled and
quantified separately using GC calibrated with a methanol standard (see Someshwar, 2003). Due
to poor detector performance, the emission rates measured for THC were observed to be less than
those measured specifically for methanol using an appropriate standard. Consequently, for this
case, the THC is not suitable to serve as the normalization basis for this gas profile. The solution
is to collect fully speciated data using appropriate methods and to consolidate all organic gases
into a total organic gas profile for normalization.
References:
AFIERA/RSEQ, 1998. Aircraft Engine and Auxiliary Power Unit Emissions Testing for the US Air
Force, Environmental Quality Management Inc, and Roy F. Weston Inc., December 1998.
EPA, 2002. Draft Guidelines for the Development of Total Organic Compound and Particulate Matter
Chemical Profiles, developed by Emission Factors and Inventory Group, U.S. EPA, September
25, 2002.
Halm, 2003. Halm, C. of California Air Resources Board personal communication with Ying Hsu of E.H.
Pechan & Associates, Inc., 2003.
Someshwar, 2003. Aran Someshwar, Compilation of Air Toxic' and Total Hydrocarbon Emissions Data
for Sources at Kraft, Sulfite and Non-Chemical Pulp Mills - an Update, Technical Bulletin No.
858, National Council for Air and Stream Improvement, February, 2003.
Watson and Chow, 2002. Watson, J. and J. Chow, Considerations in Identifying and Compiling PMand
VOC Source Profiles for the SPECIATE Database, Desert Research Institute, August, 2002.
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APPENDIX C
APPENDIX C. Speciation Profiles for Example Mixtures
Table C-1. SPECIATE Profile #3141 for Mineral Spirits
Chemical Name
Weight Percent
CAS
METHYLCYCLOHEXANE
9.80
108872
N-HEPTANE
5.10
142825
N-UNDECANE
4.47
1120214
N-DECANE
4.34
124185
TOLUENE
4.15
108883
N-OCTANE
3.86
111659
ACETONE
3.48
67641
CIS-1.3-DIMETHYLCYCL0HEXANE
2.46
638040
ETHYL ALCOHOL
2.37
64175
2-METHYLHEPTANE
2.18
592278
2,6-DIMETHYLNONANE
1.40
17302282
3-METHYLHEPTANE
1.38
589811
1,2,4-TRIMETHYLBENZENE {1,3,4-TRIMETHYLBENZENE}
1.38
95636
1,2,4-TRIMETHYLCYCLOPENTANE
1.33
99073
2-METHYLHEXANE
1.29
591764
TRANS,TRANS-1,2,4-TRIMETHYLCYCLOHEXANE
1.21
1678804
N-NONANE
1.17
111842
1,2-DIMETHYLCYCLOPENTANE
1.15
2452995
N-BUTYL ACETATE
1.14
123864
M-XYLENE
1.12
108383
ETHYL PROPYLCYCLOHEXANES
1.10
90090
ETHYLCYCLOHEXANE
1.01
1678917
4-METHYLNONANE
0.94
17301949
METHYLAMYLKETONE
0.86
110430
TRANS-1.4-DIMETHYLCYCL0HEXANE
0.85
2207047
TRANS-1.3-DIMETHYLCYCL0HEXANE
0.83
2207036
2-METHYLDECANE
0.83
6975980
METHYL PROPYLCYCLOHEXANES
0.82
26967646
2,6-DIMETHYLHEPTANE
0.76
1072055
3-METHYLDECANE
0.75
13151343
CIS-1,CIS-3,5-TRIMETHYLCYCLOHEXANE
0.69
1795273
1,2,3-TRIMETHYLCYCLOPENTANE
0.68
99074
TRANS, CI S-1,2,4-TRI M ETHYLCYCLOH EXAN E
0.67
99075
1,1,3-TRI METHYLCYCLOPENTANE
0.66
4516692
1,1,3-TRI METHYLCYCLOHEXANE
0.65
3073663
4-METHYLDECANE
0.64
2847725
1,2,3-TRIMETHYLBENZENE
0.63
526738
TRANS,TRANS-1,3,5-TRIMETHYLCYCLOHEXANE
0.63
99076
5-METHYLDECANE
0.63
13151354
4-METHYLHEPTANE
0.60
589537
BUTYLCYCLOHEXANE
0.58
1678939
N-DODECANE
0.57
112403
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APPENDIX C
Chemical Name
Weight Percent
CAS
2-METHYLNONANE
0.56
871830
ETHYLCYCLOPENTANE
0.56
1640897
TRANS-1.3-DIMETHYLCYCL0PENTANE
0.54
1759586
2,6-DIMETHYLOCTANE
0.54
2051301
5-METHYLINDAN
0.52
874351
1-METHYL-4N-PR0PYLBENZENE
0.51
1074551
2,3-DIMETHYLOCTANE
0.49
7146603
BUTYL CELLOSOLVE {2-BUTOXYETHANOL} {EGBE}
0.48
111762
2,4-DIMETHYLHEXANE
0.45
589435
1-METHYL-4-ETHYLBENZENE
0.45
622968
4-METHYLOCTANE
0.45
2216344
2,5-DIMETHYLHEPTANE
0.44
2216300
3,7-DIMETHYLNONANE
0.44
17302328
CIS-1-ETHYL-3-METHYLCYCL0HEXANE
0.44
19489102
ETHYLBENZENE
0.43
100414
PROPYLCYCLOHEXANE
0.43
1678928
CIS-1.3-DIMETHYLCYCLOPENTANE
0.41
2532583
1-METHYLINDAN
0.41
767588
1-METHYL-3-ISOPROPYLBENZENE
0.41
535773
3-METHYLOCTANE
0.40
2216333
1,2,3-TRIMETHYLCYCLOHEXANE
0.40
1678973
OTHER C12
0.39
99035
METHYL ALCOHOL
0.37
67561
1-METHYL-2-ETHYLBENZENE
0.37
611143
2,5-DIMETHYLNONANE
0.37
17302271
P-XYLENE
0.35
106423
1-METHYL-3-ISOPROPYLCYCLOHEXANE
0.35
99040
1.2-DIMETHYL-4-ETHYLBENZENE
0.34
934805
3-METHYLNONANE
0.33
5911046
1-METHYL-3-ETHYLBENZENE
0.33
620144
O-XYLENE
0.32
95476
2,3-DIMETHYLHEXANE
0.32
584941
PENTYLCYCLOPENTANE
0.32
3741002
1-METHYL-2-ISOPROPYLCYCLOHEXANE
0.32
99041
3-ETHYLHEXANE
0.32
619998
2-METHYLOCTANE
0.31
3221612
OTHER C9
0.30
99032
ISOBUTYLCYCLOHEXANE
0.30
1678984
2-METHYLUNDECANE {ISODODECANE}
0.30
7045718
ISOPROPYLCYCLOHEXANE
0.29
696297
1,2,3,5-TETRAM ETHYLBENZENE
0.29
527537
CIS,TRANS-1,2,4-TRIMETHYLCYCLOHEXANE
0.28
99079
1.3-DIMETHYL-2-ETHYLBENZENE
0.26
2870044
2,6-DIMETHYLDECANE
0.26
13150817
1.3-DIMETHYL-5-ETHYLBENZENE
0.26
934747
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APPENDIX C
Chemical Name
Weight Percent
CAS
1,1-DIMETHYLCYCLOHEXANE
0.26
590669
NAPHTHALENE
0.25
91203
ISOPROPYLBENZENE (CUMENE)
0.24
98828
DIETHYLCYCLOHEXANE
0.24
98062
2,4-DIMETHYLHEPTANE
0.23
2213232
TRANS-1-ETHYL-3-METHYLCYCL0HEXANE
0.23
99080
1,1,2-TRI METHYLCYCLOPENTANE
0.22
4259001
1,2,4,5-TETRAMETHYLBENZENE
0.22
95932
1,4-DIMETHYL-2-ETHYLBENZENE
0.21
1758889
PENTYLCYCLOHEXANE
0.21
4292926
TRANS-1-ETHYL-4-METHYLCYCL0HEXANE
0.21
99082
IN DAN
0.20
496117
3-ETHYL-2-METHYLHEPTANE
0.19
14676290
4,5-DIMETHYLOCTANE
0.19
15869962
1,1,3,4-TETRAM ETHYLCYCLOH EXAN E
0.18
99043
6-ETHYL-2-METHYLOCTANE
0.18
99044
3-PHENYLPENTANE
0.18
1196583
6-METHYLUNDECANE
0.18
99045
2,3-DIMETHYLPENTANE
0.17
565593
1-ETHYL-2-METHYLCYCLOPENTANE
0.17
99083
1-ETHYL-3-METHYLCYCLOPENTANE
0.17
99048
1,2-DIMETHYL-3-ETHYLCYCLOHEXANE
0.17
99046
CYCLOHEXANE
0.16
110827
3-ETHYLHEPTANE
0.16
15869804
4-ETHYLDECANE
0.16
99049
CIS-1,4-DIMETHYLCYCLOHEXANE
0.16
624293
OTHER C10
0.16
99033
3-METHYLHEXANE
0.15
589344
1-ETHYL-4-ISOPROPYLBENZENE
0.15
4218488
CIS-BICYCLO[4.3.0]NONANE
0.15
4551513
3,4-DIMETHYLHEXANE
0.15
583482
1,1,4-TRI METHYLCYCLOHEXANE
0.15
7094271
1.3-DIMETHYL-4-ETHYLBENZENE
0.14
874419
OTHER C11
0.14
99034
3-ETHYL-3-METHYLOCTANE
0.14
99051
2-METHYLDECALIN
0.14
99050
3,6-DIMETHYLOCTANE
0.13
15869940
TRANS-1-ETHYL-2-METHYLCYCLOHEXANE
0.13
4923788
(2-METHYLBUTYL)CYCLOHEXANE
0.13
99052
1.2-DIETHYL-1-METHYLCYCLOHEXANE
0.13
99053
CIS,CIS-1,2,4-TRIMETHYLCYCLOHEXANE
0.13
99054
3-METHYLUNDECANE
0.13
1002433
1,3,5-TRIMETHYLBENZENE
0.12
108678
2,2,5-TRIMETHYLHEXANE
0.12
3522949
3,5-DIMETHYLOCTANE
0.12
15869939
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APPENDIX C
Chemical Name
Weight Percent
CAS
4-METHYLUNDECANE
0.12
2980690
(l-METHYLPROPYL)BENZENE
0.11
135988
5-METHYLUNDECANE
0.11
1632708
HEXYLCYCLOPENTANE
0.11
99057
5-1 SO PRO PYLN 0 NAN E
0.11
99056
2-ETHYL-1.3-DIMETHYLCYCLOHEXANE
0.11
99055
3,4-DIMETHYLOCTANE
0.11
15869928
3-ETHYLOCTANE
0.11
5881174
CIS-1,2-DIMETHYLCYCL0HEXANE
0.10
2207014
1,1-DIMETHYLCYCLOPENTANE
0.10
1638262
2,3,4-TRIMETHYLPENTANE
0.09
565753
2-METHYL-3-ETHYLPENTANE
0.09
609267
CIS,TRANS-1,2,3-TRIMETHYLCYCLOHEXANE
0.09
20348725
2,6-DIMETHYLUNDECANE
0.09
17301234
4-METHYLINDAN
0.09
824226
2,4-DIMETHYLPENTANE
0.08
108087
PROPYLCYCLOPENTANE
0.08
2040962
2,7-DIMETHYLOCTANE
0.08
1072168
1,1 -DIMETHYL-2-PROPYLCYCLOHEXANE
0.08
99059
1 -ETHYL-2,2,6-TRI M ETHYLCYCLOH EXAN E
0.08
99060
1,1 -METHYLETHYLCYCLOPENTANE
0.07
16747505
1,1,2-TRI METHYLCYCLOHEXANE
0.07
7094260
1-ETHYL-1,2-DIMETHYLCYCLOHEXANE
0.07
99061
TRANS-1,2-DIMETHYLCYCLOHEXANE
0.07
6876239
1,1,2,3-TETRAM ETHYLCYCLOH EXAN E
0.06
99062
3,3,5-TRIMETHYLHEPTANE
0.06
7154805
2,4-DIMETHYLNONANE
0.06
17302248
CIS-DECALIN
0.06
493016
1-ETHYL-2,4-DIMETHYLCYCLOHEXANE
0.06
99063
1-METHYL-4-ISOBUTYLBENZENE
0.06
99064
N-TRIDECANE
0.05
629505
3-ETHYLDECANE
0.05
17085960
CIS-1-ETHYL-2-METHYLCYCLOHEXANE
0.05
4923777
CIS-1-ETHYL-4-METHYLCYCLOHEXANE
0.05
3728561
CIS-BICYCLO[3.3.0]OCTANE
0.05
694724
4,5-DIMETHYLDECANE
0.05
99066
1,3-DIMETHYL-4-ISOPROPYLBENZENE
0.05
99065
1-METHYL-4-ISOPROPYLBENZENE
0.05
99876
N-PROPYLBENZENE
0.05
103651
2-METHYLNAPHTHALENE
0.04
91576
2,2,3,3-TETRAMETHYLPENTANE
0.04
7154792
CIS-1-ETHYL-2-METHYLCYCLOPENTANE
0.04
930892
OTHER C13
0.04
99037
2,5-DIMETHYLHEXANE
0.03
592132
1-METHYL-3-BUTYLBENZENE
0.03
99084
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APPENDIX C
Chemical Name
Weight Percent
CAS
2,2-DIMETHYLHEPTANE
0.03
1071267
METHYL ISOBUTYL KETONE
0.03
108101
2,7-DIMETHYLDECANE
0.03
99067
3,5-DIMETHYLNONANE
0.03
99068
2,3-DIMETHYLHEPTANE
0.03
3074713
OTHER C8
0.03
99031
N-BUTYL ALCOHOL
0.02
71363
3-ETHYL-4-METHYLHEPTANE
0.02
52896910
2,3,5-TRIMETHYLHEPTANE
0.02
20278857
1,1,3,5-TETRAM ETHYLCYCLOH EXAN E
0.02
4306654
HEXYLCYCLOHEXANE
0.02
4292755
TRANS-1-ETHYL-3-METHYLCYCL0PENTANE
0.02
99085
CIS-1-ETHYL-3-METHYLCYCL0PENTANE
0.02
99071
1,2,3-TRIMETHYL-4-ETHYLBENZENE
0.02
99070
OTHER C14
0.02
99038
STYRENE
0.02
100425
2,5-DIMETHYLOCTANE
0.02
15869893
METHYLCYCLOPENTANE
0.01
96377
2,4-DIMETHYLOCTANE
0.01
4032944
METHYL ETHYL KETONE (MEK) (2-BUTANONE)
0.01
78933
1-METHYL-4-ISOPROPYLCYCLOHEXANE
0.01
99821
METHYL PENTYLCYCLOHEXANE
0.01
99072
Table C-2. SPECIATE Profile #4439 for Xylene Mixtures
Chemical Name
Weight Percent
CAS
M-XYLENE
44.63
108383
O-XYLENE
19.82
95476
P-XYLENE
19.35
106423
ETHYL BENZENE
15.45
100414
TOLUENE
0.21
108883
1-ETHYL-3-METHYL BENZENE
0.15
620144
PROPYL BENZENE
0.15
98828
ISOPROPYLBENZENE
0.08
103651
1,2,4-TRIMETHYL BENZENE
0.06
95636
1-ETHYL-4-METHYL BENZENE
0.05
622968
1,3,5-TRIMETHYL BENZENE
0.03
108678
1-ETHYL-2-METHYL BENZENE
0.02
611143
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APPENDIX D
APPENDIX D. Semi-Volatile Organic Compound Partitioning Factors and
Methodology Applied to Prepare Mobile Source Exhaust Profiles
in the SPECIATE Database
MEMORANDUM
Date: September 3rd, 2007
To: Lee Beck, U.S. Environmental Protection Agency, Office of Research and
Development
From: Ying Hsu, Ph.D. and Frank Divita Jr., Ph.D., E.H. Pechan & Associates, Inc.
Subject: Semi-volatile Organic Compound Partitioning Factors and Methodology Applied
to Prepare Mobile Source Exhaust Profiles in the SPECIATE Database
Introduction
This memorandum describes a method to allocate speciated semi-volatile organic
compounds (SVOC) into estimates of particulate matter (PM) and organic gas phases. This
procedure is required in order to convert SVOC emissions provided in speciation data into
weight percent profiles.
Mobile source emission measurement studies frequently collect and analyze SVOC
species in one sample. However, there is a need to separate their relative emissions because the
current SPECIATE database defines speciation profiles as either PM or organic gas weight
percent source profiles. The purpose of the memorandum is to propose a method to distribute
measured SVOC species emission rates into PM and gas phases so that they can be normalized
by particle and volatile organic compound* (VOC) emission rates and used in SPECIATE.
Methodology
To the best of Pechan's knowledge, after thorough literature review, there is only one
motor vehicle study (Schauer et al., 1999) that comprehensively speciated diesel exhaust in PM
and organic gas phases separately. Pechan proposes to apply the partitioning factors presented in
the Schauer study to split SVOC species into PM and gas phases. For example, based on the
Schauer's study (see Table 1), naphthalene (CAS # 91-20-3) is 100 percent gas phase under
ambient condition, hexadecylcyclohexane (CAS # 6812-38-0) is entirely in the PM phase, and
phenanthrene (CAS # 85-01-8) partitions 34 percent and 66 percent in PM and gas phase,
respectively. For motor vehicle exhaust speciation data that measured SVOC that combined both
PM and organic gas phases, Pechan will apply the partitioning factors in Table E-l to allocate
SVOC mass into in PM and gas phases.
* The normalization basis can also be total organic gas (TOG) or non-methane organic gas (NMOG).
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APPENDIX D
For example, when a study presents 0.67 mg/mile of naphthalene emission in both PM
and gas phases, this emission rate is assumed to be entirely in gas phase and divided by organic
gas mass emission rate and included in the associated organic gas profile. For phenanthrene,
assuming the total emission rate is 0.0172 mg/mile, 34 percent of it (0.0059 mg/mile) is allocated
in PM phase and 66 percent (or 0.0113 mg/mile) is in organic gas phase. These emission rates
are then normalized by the associated PM and organic gas mass emissions, respectively.
Pechan understands partitioning factors are not universal and vary by sampling
conditions (e.g., temperature, pressure). However, there are no better known protocols to allocate
speciated SVOC emissions into PM and gas phases, once they are measured together. And,
including SVOC species entirely in either PM phase or organic gas phase does not appropriately
characterize motor vehicle emissions. For example, according to Schauer, et al. (1999),
naphthalene is mostly in gas phase under ambient condition but it was estimated relative to PM
emissions in an official mobile source emissions module. This is considered not appropriate
since naphthalene is mostly in gas phase and not relevant to PM emissions.
Note: For integrity of this memorandum, excerpts from the Schauer, et al. (1999) study are
briefly presented below. For complete details of this study, please consult the original reference
below.
Excerpt from Mid-duty Diesel Exhaust Speciation Study by Schauer, et al.
(1999)
Both gas- and particle-phase tailpipe emissions from medium duty diesel
trucks were quantified using a two-stage dilution source sampling system. Tests
were conducted in 1996 from in-use vehicle fleet in southern California and were
fueled with commercially obtained California reformulated diesel fuel. The first
vehicle tested was a 1995 model year Isuzu intercooled turbo diesel truck with a
3.8-L, four-cylinder engine. The second vehicle was a GMC Vandura 3500 full-
sized commercial van with a 6.5-L, eight-cylinder diesel engine. The Isuzu truck
and the GMC van had accumulated 39,993 miles and 30,560 miles of driving,
respectively, prior to being tested.
Due to vehicle testing facility operating procedures, the diesel trucks could
not be moved onto the dynamometer directly from cold storage. The truck had to
be driven onto the dynamometer, which entailed first starting the engine, so the
diesel trucks had to be tested with a hot-start Federal Test Procedure (FTP) cycle.
Prior to the start of each source test, the truck tested was warmed on the
dynamometer for approximately 10 minutes. The engine was then shut off, and
the truck tailpipe was connected to the source sampler. The flows through the
source samplers were established, and the truck was started and driven over the
first two segments of the FTP dynamometer cycle.
The diesel trucks were driven through the hot-start FTP urban driving
cycle on a transient chassis dynamometer. Emission rates of 52 gas-phase volatile
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APPENDIX
hydrocarbons, 67 semi-volatile and 28 particle-phase organic compounds, and 26
carbonyls were quantified along with fine particle mass and chemical
composition. When all CI-CI3 carbonyls were combined, they accounted for 60
percent of the gas phase organic compound mass emissions. Fine particulate
matter emission rates and chemical composition were quantified simultaneously
by two methods: a denuder/filter/PUF sampler and a traditional filter sampler.
Both sampling techniques yielded the same elemental carbon emission rate of 56
mg/km driven, but the particulate organic carbon emission rate determined by the
denuder-based sampling technique was found to be 35 percent lower than the
organic carbon mass collected by the traditional filter-based sampling technique
due to a positive vapor-phase sorption artifact that affected the traditional filter
sampling technique. The distribution of organic compounds in the diesel fuel used
in this study was compared to the distribution of these compounds in the vehicle
exhaust. Significant enrichment in the ratio of unsubstituted polycyclic aromatic
hydrocarbons (PAH) to their methyl- and dimethyl-substituted homologues was
observed in the tailpipe emissions relative to the fuel. Isoprenoids and tricyclic
terpanes were quantified in the semi-volatile organics emitted from diesel
vehicles. When used in conjunction with data on the hopanes, steranes, and
elemental carbon emitted, the isoprenoids and the tricyclic terpanes may help
trace the presence of diesel exhaust in atmospheric samples.
Reference
Schauer, et al., 1999: Schauer, J.J., M.J. Kleeman, G.R. Cass, and B.R.T. Simoneit,
"Measurement of Emissions from Air Pollution Sources, 2. C1-C30 Organic
Compounds from Medium Duty Diesel Trucks," Environmental Science and
Technology, vol. 33, no. 10, pp. 1578-1587, 1999.
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APPENDIX D
Table D-1. Average Emission Rates (Mg/km) and Distribution of Organic Species in Medium Duty Diesel Truck Exhaust
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(Mg/km)
Phase
(Mg/km)
Fraction in
Gas
Fraction in
PM
1623
174.19
Octanedioic acid
505-48-6
138
0
1
936
188.22
Azelaic acid-TMS
123-99-9
176
0
1
1720
228.29
C1-MW 228 PAH
6.54
0
1
1620
270.45
Heptadecanoic acid
506-12-7
22.3
0
1
966
284.48
Stearic acid-TMS
57-11-4
362
0
1
959
298.50
Nonadecanoic acid-TMS
646-30-0
5.7
0
1
1730
308.59
Hexadecylcyclohexane
6812-38-0
12.9
0
1
1596
310.60
N-docosane
629-97-0
52.0
0
1
944
312.53
Eicosanoic acid-TMS
506-30-9
14.2
0
1
1731
322.62
Heptadecylcyclohexane
19781-73-8
16.7
0
1
1597
324.63
n-Tricosane
638-67-5
45.5
0
1
1732
336.64
octadecylcyclohexane
4445-06-1
11.5
0
1
1598
338.65
n-Tetracosane
646-31-1
40.7
0
1
1733
350.66
Nonadecylcyclohexane
22349-03-7
9.0
0
1
1599
352.68
n-Pentacosane
629-99-2
26.1
0
1
1600
366.71
N-hexacosane
630-01-3
34.9
0
1
1738
370.66
17 a(H)-22, 29, 30-trisnorhopane
53584-59-1
0.99
0
1
1846
370.66
18 a(H)-22, 29, 30- trisnorneohopane
55199-72-9
2.74
0
1
1736
372.68
20S-13p(H), 17 a(H)-diacholestane
56975-84-9
1.37
0
1
1601
380.73
N-heptacosane
593-49-7
25.7
0
1
1602
394.76
n-octacosane
630-02-4
19.7
0
1
1725
398.72
17a(H),21p(H),29-norhopane
53584-60-4
11.3
0
1
1603
408.79
n-Nonacosane
630-03-5
6.1
0
1
1726
412.74
17a(H), 21 p(H)-hopane
13849-96-2
11.4
0
1
1744
20R&S-5 a(H), 14p(H), 17p(H)-ergostane
3.15
0
1
1745
20R&S-5 a(H), 14p(H), 17p(H)-sitostane
2.61
0
1
1743
20R-5a(H), 14a(H), 17a(H)-choiestane
1.19
0
1
1741
20R-5a(H), 14p(H),17p(H)-choiestane
0.78
0
1
2336
228.29
Chrysene & Triphenyiene
218-01-9; 217-59-4
3.35
15.6
0.177
0.823
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APPENDIX D
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(|jg/km)
Phase
(|jg/km)
Fraction in
Gas
Fraction in
PM
1172
226.27
Benzo[ghi]fluoranthene
203-12-3
5.82
19.8
0.227
0.773
854
228.29
Benz(a)anthracene
56-55-3
2.98
7.76
0.277
0.723
1703
216.28
C1-MW 202 PAH
39.0
81.0
0.325
0.675
1173
228.29
Cyclopenta[cd]pyrene
27208-37-3
2.06
3.50
0.371
0.629
1702
202.25
Acephenanthrylene
201-06-9
12.0
16.2
0.426
0.574
1883
180.25
Methyl fluorene
26914-17-0
65.2
83.0
0.440
0.560
904
202.25
Pyrene
129-00-0
71.9
88.5
0.448
0.552
882
202.25
Fluoranthene
206-44-0
53.0
56.6
0.484
0.516
886
192.26
1-methylphenanthrene
832-69-9
17.0
17.8
0.489
0.511
1707
184.28
C4-naphthalenes
97.3
98.6
0.497
0.503
1701
220.31
C3-MW 178 PAH
97.4
97.5
0.500
0.500
1698
192.26
2-methylanthracene
613-12-7
10.4
10.4
0.500
0.500
1697
192.26
3-methylphenanthrene
832-71-3
30.3
29.4
0.508
0.492
1699
192.26
9-methylphenanthrene
883-20-5
22.9
22.0
0.510
0.490
852
178.23
Anthracene
120-12-7
12.5
10.9
0.534
0.466
889
192.26
2-methylphenanthrene
2531-84-2
42.0
35.6
0.541
0.459
1708
294.56
N- Pentadecylcyclohexane
6006-95-7
12.8
9.88
0.564
0.436
1595
296.57
N-heneicosane
629-94-7
65.8
40.5
0.619
0.381
1706
170.25
C3-naphthalenes
240
130
0.649
0.351
902
178.23
Phenanthrene
85-01-8
93.1
47.0
0.665
0.335
1042
282.55
Eicosane
112-95-8
206
95.7
0.683
0.317
1845
332.61
8(3,13a-dimethyl-14(3- [3'-methylbutyl]-podocarpane
13.8
4.50
0.754
0.246
1700
206.28
C2-MW 178 PAH
196
57.2
0.774
0.226
881
180.20
9-fluorenone
486-25-9
34.6
9.84
0.779
0.221
883
166.22
Fluorene
86-73-7
34.6
9.5
0.785
0.215
1718
266.51
tridecylcyclohexane
6006-33-3
16.5
4.34
0.792
0.208
1843
280.53
T etradecylcyclohexane
1795-18-2
15.9
3.96
0.801
0.199
1709
137.19
8(3,13a-di methyl-14(3-n-butylpodocarpane
44.0
10.6
0.806
0.194
873
168.19
Dibenzofuran
132-64-9
28.7
6.0
0.827
0.173
1729
136.15
Methylbenzoic acid
12167-74-7
772
26.7
0.967
0.033
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APPENDIX D
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(|jg/km)
Phase
(|jg/km)
Fraction in
Gas
Fraction in
PM
1045
226.44
Hexadecane
544-76-3
711
8.62
0.988
0.012
1043
240.47
Heptadecane
629-78-7
614
5.92
0.990
0.010
1690
212.41
2,6,10-T rimethyldodecane (farnesane)
3891-98-3
434
4.1
0.991
0.009
1047
268.52
Nonadecane
629-92-5
411
3.82
0.991
0.009
1693
226.44
Norpristane
3892-00-0
566
4.9
0.991
0.009
1049
212.41
Pentadecane
629-62-9
398
2.12
0.995
0.005
1602
394.76
n-octacosane
630-02-4
601
2.84
0.995
0.005
1692
226.44
2,6,10-trimethyltridecane
3891-99-4
367
1.2
0.997
0.003
282
26.04
Acetylene
74-86-2
4600
1
0
452
28.05
Ethylene
74-85-1
8560
1
0
465
30.03
Formaldehyde
50-00-0
22300
1
0
678
42.08
Propylene
115-07-1
780
1
0
279
44.05
Acetaldehyde
75-07-0
41800
1
0
46
54.09
1,3-butadiene
106-99-0
310
1
0
283
56.06
Acrolein (2-propenal)
107-02-8
3400
1
0
367
56.11
Cis-2-butene
590-18-1
260
1
0
497
56.11
Isobutylene
115-11-7
1140
1
0
737
56.11
Trans-2-butene
624-64-6
520
1
0
839
58.04
Glyoxal
107-22-2
2100
1
0
673
58.08
Propionaldehyde
123-38-6
14000
1
0
592
58.12
N-butane
106-97-8
3830
1
0
391
68.12
Cyclopentene
142-29-0
210
1
0
382
70.09
Crotonaldehyde
4170-30-3
13400
1
0
188
70.09
2-methyl-2-propenal
78-85-3
4000
1
0
181
70.13
2-methyl-1-butene
563-46-2
260
1
0
230
70.13
3-methyl-1-butene
563-45-1
160
1
0
390
70.13
Cyclopentane
287-92-3
410
1
0
742
70.13
Trans-2-pentene
646-04-8
50
1
0
1464
72.06
Methylglyoxal
78-98-8
1700
1
0
313
72.11
Butyraldehyde (butanal)
123-72-8
1300
1
0
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APPENDIX D
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(|jg/km)
Phase
(|jg/km)
Fraction in
Gas
Fraction in
PM
536
72.11
Methyl ethyl ketone (2-butanone)
78-93-3
7500
1
0
508
72.15
Isopentane
78-78-4
2740
1
0
605
72.15
N-pentane
109-66-0
1860
1
0
302
78.11
Benzene
71-43-2
2740
1
0
187
84.16
2-methyl-2-pentene
625-27-4
210
1
0
369
84.16
Cis-2-hexene
7688-21-3
100
1
0
385
84.16
Cyclohexane
110-82-7
210
1
0
551
84.16
Methylcyclopentane
96-37-7
620
1
0
740
84.16
Trans-2-hexene
4050-45-7
160
1
0
1463
86.09
Biacetyl
431-03-8
900
1
0
122
86.18
2,2-dimethylbutane
75-83-2
310
1
0
136
86.18
2,3-dimethylbutane
79-29-8
570
1
0
199
86.18
2-methylpentane
107-83-5
930
1
0
248
86.18
3-methylpentane
96-14-0
670
1
0
717
92.14
Toluene
108-88-3
3980
1
0
550
98.19
Methylcyclohexane
108-87-2
520
1
0
840
100.16
Hexaldehyde
66-25-1
2200
1
0
140
100.20
2,3-dimethylpentane
565-59-3
720
1
0
152
100.20
2,4-dimethylpentane
108-08-7
410
1
0
194
100.20
2-methylhexane
591-76-4
570
1
0
245
100.20
3-methylhexane
589-34-4
310
1
0
600
100.20
N-heptane
142-82-5
470
1
0
301
106.12
Benzaldehyde
100-52-7
3800
1
0
449
106.17
Ethylbenzene
100-41-4
470
1
0
522
106.17
M-xylene & p-xylene
108-38-3; 106-42-3
2330
1
0
620
106.17
O-xylene
95-47-6
830
1
0
1018
114.19
Heptanal
111-71-7
3200
1
0
118
114.23
2,2,4-tri methylpentane
540-84-1
1240
1
0
130
114.23
2,3,4-tri methylpentane
565-75-3
310
1
0
138
114.23
2,3-dimethylhexane
584-94-1
160
1
0
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APPENDIX D
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(|jg/km)
Phase
(|jg/km)
Fraction in
Gas
Fraction in
PM
149
114.23
2,4-dimethylhexane
589-43-5
50
1
0
156
114.23
2,5-dimethylhexane
592-13-2
50
1
0
193
114.23
2-methyl heptane
592-27-8
100
1
0
226
114.23
3-ethylhexane
619-99-8
210
1
0
604
114.23
N-octane
111-65-9
260
1
0
1013
118.13
2,3-benzofuran
271-89-6
53.2
1
0
976
120.15
Acetophenone
98-86-2
5100
1
0
30
120.19
1,2,4-tri methylbenzene (1,3,4-trimethylbenzene)
95-63-6
880
1
0
44
120.19
1,3,5-trimethylbenzene
108-67-8
260
1
0
89
120.19
1 -Methyl-3-ethylbenzene
620-14-4
210
1
0
608
120.19
N-propylbenzene
103-65-1
100
1
0
94
120.19
1 -Methyl-4-ethylbenzene
622-96-8
520
1
0
937
122.12
Benzoic acid-TMS
65-85-0
1260
1
0
611
128.17
Naphthalene
91-20-3
617
1
0
1065
128.21
Octanal
124-13-0
3100
1
0
603
128.26
N-nonane
111-84-2
160
1
0
1713
132.16
1-lndanone
83-33-0
69.5
1
0
1712
134.18
2,5- Di methylbenzaldehyde
5779-94-2
4100
1
0
105
142.20
1-Methylnaphthalene
90-12-0
378
1
0
196
142.20
2-methylnaphthalene
91-57-6
611
1
0
1057
142.24
Nonanal
124-19-6
4400
1
0
1617
144.21
Octanoic acid
124-07-2
125
1
0
847
152.19
Acenaphthylene
208-96-8
70.1
1
0
846
154.21
Acenaphthene
83-32-9
19.3
1
0
657
154.29
Pentylcyclohexane
4292-92-6
83.9
1
0
1801
156.22
C2-Naphthalenes
542
1
0
997
156.27
Decanal
112-31-2
2800
1
0
1618
158.24
Nonanoic acid
112-05-0
240
1
0
480
168.32
Hexylcyclohexane
4292-75-5
14.9
1
0
1658
170.29
Undecanal
112-44-7
2600
1
0
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APPENDIX D
Particle Mass Mass
Species ID
Molecular
Weight
Chemical Name
CAS
Gas Phase
(|jg/km)
Phase
(|jg/km)
Fraction in
Gas
Fraction in
PM
599
170.33
N-dodecane
112-40-3
503
1
0
941
172.26
Decanoic acid-TMS
334-48-5
72.9
1
0
1840
182.35
Heptylcyclohexane
5617-41-4
20.0
1
0
1714
184.26
Dibenzothiophene
132-65-0
1.98
1
0
1659
184.32
Dodecanal
112-54-9
1200
1
0
609
184.36
N-tridecane
629-50-5
477
1
0
1619
186.29
Undecanoic acid
112-37-8
206
1
0
909
196.20
Xanthone
90-47-1
12.4
1
0
1841
196.37
Octylcyclohexane
1795-15-9
26.2
1
0
1660
198.34
Tridecanal
10486-19-8
2000
1
0
1051
198.39
Tetradecane
629-59-4
629
1
0
1691
198.39
Norfarnesane
6864-53-5
360
1
0
954
200.32
Laurie acid-TMS, or dodecanoic acid
143-07-7
58.5
1
0
1694
210.40
N-Nonylcyclohexane
2883-02-5
24.7
1
0
970
214.34
Tridecanoic acid-TMS
638-53-9
13.1
1
0
1695
224.43
Decylcyclohexane,
1795-16-0
38.2
1
0
958
228.37
Myristic acid-TMS, or n-Tetradecanoic Acid
544-63-8
5.3
1
0
1716
238.45
Undecylcyclohexane
54105-66-7
23.9
1
0
1717
252.48
Dodecylcyclohexane
1795-17-1
16.8
1
0
1704
268.53
Pristane
1921-70-6
443
1
0
1705
282.55
Phytane
638-36-8
439
1
0
2337
332.50
2,2'-Dithiobisbenzothiazole
120-78-5
251
1
0
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APPENDIX E
APPENDIX E. Profile Quality Criteria Evaluation
The Quality Score (QSCORE) provide an evaluation framework to easily recognize and assign value
points to indicators of a strong, well planned and executed study, which is presented in a complete and
logical manner. The presentation of air emission profile data can be in the form of a peer-reviewed
publication, or report.
The evaluation framework is meant to guide the reviewer to assign quality value points to the areas of the
study deemed most important for use in SPECIATE. The framework is meant to be comprehensive, but
should also be easy to understand and apply, not rigid and overly detailed. A point to each question adds-
up to an evaluation score. An ideal point score would have 30 (Data from Measurements) or 29 (Data
from other Methods) desired criteria (points). Each point or points is additive, influencing, but not
necessarily distinguishing the study. The publication or report should be ranked as high as possible for
inclusion into the SPECIATE database. The QSCORE total points are valued as follows:
20-30 = excellent
12-19 = good
5-11 = fair
<4 = poor
Each numerical ranking (QSCORE) is added to the SPECIATE Database.
DATA FROM MEASUREMENTS - (Ideal score of 30)
No.
Question
Total
Points
1
Are data from a peer-reviewed publication?
1
2
Is the source U.S. based or does it relate to a National Emissions Inventory (NEI)
source?
1
3
Is the author well known or affiliated with a well-known research organization in
conducting speciated source measurements?
1
4
Is the emission source current, are up-to-date technologies employed (collection,
measurement, analysis)?
1
5
Is subject source identified as "priority" source (see, for example, the study: Bray, et.
al.1)
1
6
Were data collected under an established quality system or sufficiently addressed
/are QA/QC activities associated with the data collection/measurements included in
the publication or supplementary information?
1
7
Sampling Design
7a
Is the sampling design discussed logically (logic behind the experiments)?
1
7b
Are the data limitations clear (i.e., can the reviewer easily figure them out or are they
explicitly stated)?
1
7c
Are assumptions clearly stated? (e.g., fireplace is representative of typical fireplace
found throughout the country
1
7d
Are samples capturing the natural variability of the sources?
1
8
Measurement Methodologies
8a
Is measurement instrumentation presented or referenced?
1
8b
Are the data limitations clear?
1
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APPENDIX E
8c
Were measurements taken using standard methods [EPA, National Institute of
Standards and Technology (NIST)], and applicable/up-to-date technologies,
methods, and instrumentation?
1
8d
Are replicate measurements done (duplicate or triplicate)? (Measurement methods
using duplicate or triplicate collection implies that the study payed attention to data
accuracy, representation and reproducibility. This attention should be viewed as an
advantage.)
1
9
Data reduction procedures (statistics)
9a
Are standard deviations (SDs) presented in the paper? (SDs are needed in the profile
or we would contact the PI to get it.)
1
9b
Are SDs acceptable for the type of source and pollutants measured?
1
9c
Are the data ready for listing? (i.e., data are already in emission factor form, not in
need of conversion or clarification; units consistently used throughout the
publication; appropriate number of significant figures reported?)
1
9d
Is there complete speciation data of PM or organic gas provided?
For organic gas, does the profile include a total amount of gaseous organic
compounds (TOG), TOG should include
(1) methane;
(2) alkanes, alkenes and aromatic VOC;
(3) alcohols;
(4) aldehydes.
PM2 5 should include critical pollutants such as
(1) EC and OC;
(2) sulfate/nitrate/NH4+ ions;
(3) metals/inorganics.
Higher scores are given if PAHs and SVOCs are also available.
1-10
10
The overall evaluation should ask; is the paper transparent with regards to describing
sampling, test methods and data manipulation? Did the clarity and purpose of this
paper leave a positive impression? (This element is meant to be based on the EPA
reviewer's impression of the paper, not a hard-fast scale, and may vary from one
reviewer to another.)
1-3
1. Bray, et. al. 2019. Bray, C.D., Strum, M., Simon, H., Riddick, L., Kosusko, M., Menetrez, M., Hays, M.D.,
Rao, V., 2019. An Assessment of Important SPECIATE Profiles in the EPA Emissions Modeling Platform
and Current Data Gaps. Atmospheric Enviromnent 207, 93-104. DOI: 10.1016/j.atmosenv.2019.03.013
DATA FROM OTHER METHODS (Blended) (Ideal score of 29)
OTHER METHODS: Any paper where the researches did not directly measure what they report in the
paper. Examples of other methods: Urbanski 2014 (putting together others" work), profile for flares
(FLR99) that estimated the composition from a test of propylene.
No.
Question
Total
Points
1
Are data from a peer-reviewed publication?
1
2
Is the source U.S. based or does it relate to a National Emissions Inventory (NEI)
source?
1
3
Is the author well known or affiliated with a well-known research organization in
conducting speciated source measurements or analyses?
1
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APPENDIX E
4
Is the emission source current, are up-to-date technologies employed (collection,
measurement, analysis)?
1
5
Is subject source identified as "priority" source (see, for example, the study: Bray, et.
al.1)
1
6
Composite Data Development
6a
Are data based on an established, acceptable methodology?
2
6b
If any of the values or data are based on assumptions or calculations are they clearly
documented?
2
6c
Was post-processing used for the data? If so, is it novel, reasonable or widely
accepted?
2
7
Is there complete speciation data of PM or organic gas provided?
For organic gas, does the profile include a total amount of gaseous organic
compounds (TOG), TOG should include
(1) methane;
(2) alkanes, alkenes and aromatic VOC;
(3) alcohols;
(4) aldehydes.
PM2 5 should include critical pollutants such as
(1) EC and OC;
(2) sulfate/nitrate/NH4+ ions;
(3) metals/inorganics.
Higher scores are given if PAHs and SVOCs are also available.
1-10
8
Are assumptions clearly stated? (i.e., fireplace is representative of typical fireplace
found throughout the country)
2
9
Data reduction procedures (statistics)
9a
Are standard deviations (SDs) presented in the paper? (SDs are needed in the profile
or we would contact the PI to get it.)
1
9b
Are SDs acceptable for the type of source and pollutants measured?
1
9c
Are the data ready for listing? (i.e., data are already in emission factor form, not in
need of conversion or clarification; units consistently used throughout the
publication; appropriate number of significant figures reported?)
1
10
The overall evaluation should ask; is the paper transparent with regards to describing
sampling, test methods and data manipulation? Did the clarity and purpose of this
paper leave a positive impression? (This element is meant to be based on the EPA
reviewer's impression of the paper, not a hard-fast scale, and may vary from one
reviewer to another.)
1-3
1. Bray, et. al. 2019. Bray, C.D., Strum, M., Simon, H., Riddick, L., Kosusko, M., Menetrez, M., Hays, M.D.,
Rao, V., 2019. An Assessment of Important SPECIATE Profiles in the EPA Emissions Modeling Platform
and Current Data Gaps. Atmospheric Enviromnent 207, 93-104. DOI: 10.1016/j.atmosenv.2019.03.013
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APPENDIX F
APPENDIX F. Description of Three Profile Categorization Fields
The SPECIATE Workgroup added three profile categorization fields to the PROFILES table to provide
readily searchable metadata about the emission source covered by the profile. The fields describe the
emission source in terms of emission generation mechanism (level 1), sector and/or equipment (level 2)
and fuel and/or product (level 3). These categorization fields are added to help users to identify and group
profiles from similar sources and search for profiles. The categorization has been developed for use in the
downstream processing of PM speciation profiles for air quality modeling. Currently, profiles for the AE6
mechanism for CMAQ must be created manually and then put into SPECIATE. Efforts have begun to
enhance the Speciation Tool, a software program which creates model-ready profiles for input into
emissions modeling software, to create AE6 mechanism profiles. This tool will use the profile category
fields to assign the appropriate organic matter to organic carbon ratio (OM-to-OC ratio) which is
necessary for computing the species needed for AE6 PM profiles. This ratio is dependent on the type of
source and will be able to be assigned using the 3 categorization fields.
Three profile categorization fields are used and described as follows:
1) CATEGORY_LEVEL_l_Generation_Mechanism: This is the mechanism by which emissions are
generated by the emissions source. There are nine options for this field: Ash, Atomization,
Background-air, Chemical Reaction, Combustion, Dust, Microbial, Miscellaneous, and Volatilization.
a. Ash (PM only): The particulate byproduct created from combustion or chemical reaction.
Examples are (1) the sample of baghouse dust crated from steel plant desulfurization unit or
(2) coal fly ash
b. Atomization (PM only): The breaking up of liquid into droplets. It is used for spraying liquid
coatings.
c. Background-air: A measurement of ambient air
d. Chemical Reaction: The emissions are the result of a chemical reaction. While this may also
overlap with combustion, we use this for processes that are not solely combustion such as
catalytic cracking, galvanizing, some specific chemical processes, and reactor effluent
e. Combustion: Burning a fuel or product. It is also used it for all types of cooking
(charbroiling, frying, stir frying, cooking on a wood fire and smoking). We use for emissions
coming from devices typically used for combustion such as boilers, process heaters, engines,
kilns, sinter processes, smelting processes, foundries, furnaces, mobile source exhaust and all
types of biomass burning. This is the most commonly used level 1 category.
f. Dust (PM only): The result of forming particles from mechanical processes such as tilling or
otherwise disturbing soil. It also includes dust formed on roads which could include the
entrainment of dust on the road as well as the dust deposited from the tailpipe. Other
examples include the storage or movement of granulated material such as grain elevators,
coal piles etc.
g. Microbial: Biological decomposition of material. This includes emissions from animal waste
and non-combustion waste treatment, fermentation and silage.
h. Miscellaneous: Variety of different categories. Used for the overall average composite
profiles.
i. Volatilization: Emissions that are caused by volatilizing (and for PM re-condensing) a
material. This includes emissions from storage tanks, solvents, fugitive leaks and even metal
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APPENDIX F
processes that involve volatilization due to heating such as welding. For sector-specific
composite profiles that combine many emission generation mechanisms, e.g., "Pulp and
paper," volatilization was chosen as it is likely the most common emission generation
mechanism across the whole facility.
2) CATEGORY_LEVEL_2_Sector_Equipment: This category provides more detail on the emissions
generation category by including the sector and/or equipment or process used to generate the
emissions. Including the equipment is important for the AE6, since a wood fired boiler is assumed to
have a different (OM-to-OC ratio) from biomass burning or prescribed fire, if known the type of
industry or non-industrial sector such as chemical manufacturing, mineral products, metals, waste
treatment, and agriculture. In addition, the equipment, if known, is also included. Where there are
multiple descriptors such as sector, equipment or multiple pieces or equipment, they are separated by
semicolons. There are about 200 unique combinations of sector and/or equipment. Examples include:
"biomass burning; prescribed fire", "chemical manufacturing; rail car or truck cleaning" and "electric
generation; boiler." Often a sector is not known, so level 2 may be just a piece of equipment or
process such as "boiler." For mobile sources, level 2 includes "mobile" as the first term and then
"onroad" or "nonroad" or other mobile type ("aircraft", "marine") as the second term. The higher-
level detail within those categories, e.g. "onroad; light-duty," is provided for some situations but not
all, due to the amount of detail that can be readily provided. Also, some profiles may be based on
tunnel studies where there may be a mix of vehicle types or there may be composite profiles that
could also mix types. Miscellaneous is used if there are a large number of sectors/equipment involved
(e.g., oil combustion) or if the profile is an overall default that is not source specific.
3) CATEGORY_LEVEL_3_ Fuel Product: This category provides the highest level of detail for the
profile categorization. For combustion profiles the fuel is provided. That fuel could be a detailed tree
species (or list of them, separated by semicolons) or a generic fuel such as "oil" where additional
specificity of fuel type is not provided by the available metadata. In many cases the level 3 value is a
particular chemical (product of a chemical manufacturing process) or metal product being produced
by the emissions process described by the profile. There are nearly 500 unique values. Miscellaneous
is used if there are a large number of products or they are not known.
It should be noted that for SPECIATE 5.0 we have populated these category fields for all GAS and the
subset of PM, PM-Simplified, PM-VBS and PM-AE6 that are in the 0 to 2.5 micrometers size range.
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APPENDIX G
APPENDIX G. Protocol for Developing AE6-ready PM2.5 Speciation Profiles for
Inclusion in SPECIATE
Background and Purpose
SPECIATE is the EPA's repository of volatile organic gas and particulate matter (PM) speciation profiles
of air pollution sources. Among the many uses of speciation data, these emission source profiles are used
to create speciated emissions inventories for photochemical air quality modeling. In particular, volatile
organic compounds (VOC) and PM2.5 from emission inventories are speciated into the model species
required by the chemical and aerosol mechanisms. This document concerns PM2.5 profiles used for air
quality modeling.
SPECIATE houses different types of PM2.5 profiles: PM, PM-SIMPLIFIED, PM-AE6 and PM-VBS.
Profiles of type PM contain all the species provided by a measurement study or a combination
(composite) of measurement studies. The other PM profile types are profiles derived from a measurement
study or composite in order to provide the species required for an air quality modeling aerosol
mechanism. The PM-SIMPLIFIED profiles are for the AE5 aerosol mechanism and are computed by
keeping only AE5 species (elemental carbon, organic carbon, sulfate and nitrate) and creating a PM Other
species calculated as the 100 - sum of AE5 species" weight percent. The PM-AE6 and PM-VBS aerosol
mechanisms have additional species not typically measured and that need to be computed. The PM-AE6
profiles include non-carbon organic mass (PNCOM) and/or water (PH20). The PM-AE6 profiles were
first put into the SPECIATE database in SPECIATE 4.3 (series 91XXX) by Reff, et.al. (2009)1. They
were developed by compositing pre-existing SPECIATE profiles, computing PNCOM and PH20 and
ensuring mass conservation. Documentation on the steps taken are provided in the supplemental
information of Reff, et. al. (2009). Since that initial work, there have been additional PM2.5 speciation data
published in the literature for which SPECIATE developers used Reff s approach so that they could be
used in the AE6 aerosol mechanism.
The Speciation Tool is software that creates a complete set of emissions modeling ready profiles for input
into SMOKE from the profiles in SPECIATE. For AE6 profiles, the Speciation Tool takes the subset of
SPECIATE profiles in which the additional species for AE6 were computed (i.e., ""AE6-ready" profiles),
maps the species IDs in the SPECIATE profile to the AE6 species names and creates "PM Other" (the
remainder of the mass not assigned to AE6 species) as 100 - sum of AE6 species. The ability for the
Speciation Tool to create AE6 profiles for the modeling allows SPECIATE developers to include AE6-
ready profiles that contain all of the measured species plus the additional calculated species so that only
one version of the profile needs to go into the SPECIATE database. EPA is also developing the capability
for the Speciation Tool to create AE6 profiles from a profile type of PM. This will allow SPECIATE
developers to rely on the Speciation Tool to perform the calculations rather than having to do them
manually and put the resulting AE6 profile into the SPECIATE database.
The purpose of this protocol is to document the procedure for creating AE6-ready profiles by either of 2
ways (1) performing additional calculations on the measured or composited data and including the AE6-
ready profile in SPECIATE, or 2) through running the Speciation tool on PM profiles in SPECIATE. In
either way, the creation of these would largely follow the approach in Reff et. al. This will ensure more
consistency and transparency in AE6 profiles that are put into SPECIATE or computed by the Speciation
Tool. Changes to the Reff et al. approach will be identified.
1 "Emissions Inventory of PM2 5 Trace Elements across the United States"; Adam Reff, Prakash V. Bhave,
Heather Simon, Thompson G. Pace, George A. Pouliot, J. David Mobley, and Marc Houyoux; Environmental
Science & Technology 2009 43 (15), 5790-5796; DOI: 10.1021/es802930x (Supplemental Information)
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APPENDIX G
AE6 Species
Table G-l shows the AE6 species used in CMAQ and how the species in the SPECIATE database maps
to each of them. This mapping uses the Speciation Tool to create the SMOKE-ready speciation profiles.
The comments column indicates which species are typically not found in the literature and thus need to be
computed by this protocol. These species are PNCOM and PH20. The comments also describe the gap
filling procedures for when the exact species ID is not present in the profile, but a different form (i.e.,
atomic vs ionic) of the pollutant is available. Gap filling procedures are provided for sodium (Na),
magnesium (Mg), chlorine (CI), calcium (Ca), potassium (K) and sulfate (S). In some studies, the atomic
form is measured but not the ionic form. The atomic form results from the use of x-ray fluorescence
(XRF) as the measurement technique and the ionic form results from the use of ion chromatography. Gap
filling is needed because the study may have measured only the atomic form of the metal, but the model
uses the ionic form. Rather than putting in a 0 for the ionic form, the weight percent of the atomic form is
used. Some profiles have both atomic and ionic forms and when doing a regression, we found that other
than Na which has a poor regression coefficient, the weight percents of the ion/atomic forms closely
follow each other (see Figure G-l). Note that Mg and Ca did not have sufficient data points for a
meaningful regression and are not shown. Finally, the comments in Table G-l indicate if there were
changes made to the mapping from version 4.2 of the Speciation Tool. The changes to the mapping from
version 4.2 of the Speciation Tool are made because for CMAQ, the AE6 uses the ionic form of several
metals whereas version 4.2 assigned the atomic form.
Table G-1: PM Model Species: AE6
Species
Name
Species
ID
Species Description,
Chemical Formula
Comments/Updated Mappings From
POC
626
Organic carbon
This is obtained from the measurement study, but the weight percent may
need to be adjusted downward when creating an AE6 profile if the sum of the
species' weight percents exceed 100. The adjustment assumes that the POC
included measurement artifacts and is adjusted to achieve mass
conservation.
PEC
797
Elemental carbon
PS04
699
Sulfate, SO42"
Gap filling procedure: If the profile has sulfur (species ID = 700) but no
sulfate, then compute sulfate stoichiometrically (S042 =96/32*S)
PN03
613
Nitrate, NO3-
PNH4
784
Ammonium, NIV
PNCOM
2669
non-carbon organic
matter
Computed from OC based on the (OM to OC ratio) which is a function of the
source characteristics and is based on the Reff et. al. (2009) default
assignments:
Mobile exhaust (combustion): 1.25
Wood combustion sources except wood fired boilers: 1.7
All other sources including wood fired boilers: 1.4
If a particular study uses a different ratio than the default (e.g., the Kansas
City study profiles use 1.2 instead of 1.25), then that ratio would be used in
place of the default.
PFE
488
Iron
PAL
292
Aluminum
PSI
694
Silicon
PTI
715
Titanium
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APPENDIX G
Species
Name
Species
ID
Species Description,
Chemical Formula
Comments/Updated Mappings From
PCA
2303
Calcium ion Ca2+
This is a change from the Speciation Tool version 4.0 which used the atom
(329). Gap filling procedure:
If Species ID 2303 isn't present and Calcium (Species ID 329) is present,
then use Species ID 329.
If neither Species ID 2303 nor Species ID 329 are present but calcium oxide
(CaO Species ID 2847) is present, then Ca2+= 40/56* CaO.
PMG
2772
Magnesium ion Mg2+
This is a change from the Speciation Tool version 4.0 which used the
Magnesium atom (Species ID 525). Gap filling procedure:
If Species ID 2772 isn't present and Magnesium atom (Species ID 525) is
present, then use Species ID 525.
If neither Species ID 2772 nor Species ID 525 are present but Magnesium
Oxide, MgO (2852) is present, then Mg2+= 24/40* MgO
PK
2302
Potassium ion K-
This is a change from the Speciation Tool version 4.0 which used the
Potassium atom (Species ID 669). Gap filling procedure: If Species ID 2302
isn't present and Potassium atom (Species ID 669) is present, then use
Potassium atom (Species ID 669).
PMN
526
Manganese
PNA
785
Sodium ion Na-
This is a change from the Speciation Tool version 4.0 which used the Sodium
atom (Species ID 696). Gap filling procedure: If Sodium ion (Species ID 785)
isn't present and Sodium atom (Species ID 696) is present, then use Sodium
atom (Species ID 696).
PCL
337
Chloride ion
This is a change from the Speciation Tool version 4.0 which used the
Chloride atom (Species ID 795). Gap filling procedure: If Chloride ion
(Species ID 337) isn't present and Chlorine atom (Species ID 795) is present,
then use Chlorine atom (Species ID 795).
PH20
2668
Water
Computed for non-combustion and non-high temperature sources
PMO
2671
PM2.5 not in other AE6
species
Optional for PM-AE6 profile in SPECIATE but computed in the Speciation
Tool, (can compute or leave out). Computed from 100-sum of other species.
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APPENDIX G
Figure G-1. Regression of Ion and Atom Forms for Profiles which Contain Data for Both
Chloride/Chlorine (CI) Potassium (K)
300- ion = 1,02*atom + 0.247
R2 = .69
N=1164
ion = 0.856*atom + -0.436
R2 = .73
N=1273
Sodium (NA)
Sulfur/Sulfate
ion = 0.65*atom + 0.1761
R2 = .3
N=491
| ion = 0.958*ator
T1 + 0.062 |
R2 = .75
N=2022
A
>
100 0
atom
The comments column also indicates gap filling techniques to use if the measurements from the literature
are in a different form (i.e., atomic instead of ionic) than the AE6 species. Also, POC and PNCOM
species may need to be adjusted from the values in the paper. Adjustment of these may be needed to
account for artifacts on the organic carbon (OC) measurement, or when the sum of weight percent across
all unique species exceeds 100%. It should be noted that in order for a profile to be used in air quality
modeling using the AE6 mechanism, it must have either PH20 or PNCOM. This is a requirement of the
Speciation Tool which prepares the PM-AE6 speciation profiles in SPECIATE for SMOKE.
Instructions for Creating AE6 Profiles for Inclusion in SPECIATE
Step 1 - Read the reference (i.e., paper or report) and supplemental information carefully to get the mass
fraction information, and determine if some species should not be included due to comments in the paper.
Note the measurement methods (can be different for different species), whether the source is controlled,
and if so using what measures.
Step 2: Map species in the reference to SPECIATE species and assign Species IDs
Step 3: Determine if OC needs to be adjusted due to "artifacts/1
Artifacts are volatiles that condense in the sampler. These should not be counted as PM because they are
in the gas phase and are not emitted from the source as condensed PM.
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APPENDIX G
We believe that a non-zero back up filter measurement does provide evidence for positive artifacts and
may be able to be quantitatively used to adjust by subtracting the backup from the primary filter.
However, if the two filters provide similar values, and the difference results in very small OC with high
uncertainty, then that difference value should not be quantitatively used to estimate "true" OC because of
the high uncertainty. It is possible that some of the mass on the back-up could be mass desorbed from the
primary filter.
If a quantitative estimate of "true" OC or an adjustment to compute it is provided in the paper, then use
this to adjust OC. If neither are available from the paper, a judgement should be made on a case-by-case
basis on whether or not to estimate "true" OC as the difference between the primary and secondary filter
measurements. The guidance here is that if the primary filter and back up filter measurements are close,
then it is not appropriate to use the difference (a very small number) as the "true" OC.
If there is no adjustment provided or is too uncertain (masses of primary and secondary are similar), and
there appear to be artifacts, then OC can be adjusted later if the mass exceeds 100% after adding in the
other AE6 species that are not contained in the paper.
Step 4: ADD particulate water. PH20. Note that this is SPECIES ID 2668 in SPECIATE.
The approach here is from the supplemental information from Reff, et. al, section S3.7.1
Type of Source
Particulate Water (PH20) calculation
Combustion and other high temperature sources, where
water is likely to be emitted in the vapor phase
0
All other sources
24% of the sum of sulfate (PS04) and ammonium (PNH4)
concentrations or percentages
Sources for which we assume 0 PH20 emissions are:
Agricultural Burning, Bituminous Combustion, Calcium Carbide Furnace, Charbroiling, Charcoal
Manufacturing, Distillate Oil Combustion, Electric Arc Furnace, Ferromanganese Furnace, Glass
Furnace, HDDV Exhaust, Heat Treating, Kraft Recovery Furnace, LDDV Exhaust, Lignite Combustion,
Lime Kiln, Meat Frying, Natural Gas Combustion, Nonroad Gasoline Exhaust, Onroad Gasoline Exhaust,
Open Hearth Furnace, Prescribed Burning, Process Gas Combustion, Pulp & Paper Mills, Residential
Coal Combustion, Residential Natural Gas Combustion, Residential Wood Combustion, Residual Oil
Combustion, Sintering Furnace, Slash Burning, Sludge Combustion, Solid Waste Combustion, Sub-
Bituminous Combustion, Wildfires, and Wood Fired Boiler.
Step 5: For ammonium sulfate production or ammonium nitrate production: Add ammonium per
Reff et. al. Section 3.7.4. These are imputed stoichiometrically assuming (NH4)2S04for ammonium
sulfate production and NH4NO3 for ammonium nitrate production.
If ammonium is computed, document it in the NOTES field of the SPECIATE database.
Step 6: Make sure there is consistency in sulfate and sulfur. If a profile has sulfate and not sulfur, the
sulfur does not need to be computed, but if it has sulfur but not sulfate it should be computed as follows:
(96\
S0< = U'S
If sulfate is computed document in the NOTES field of the SPECIATE database.
Step 7: Add Metal Bound Oxygen. MO. Note that this is SPECIES ID 2670 in SPECIATE.
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June 2019 | G-5
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APPENDIX G
While MO is not an AE6 species, it needs to be computed and included in the profile (unless it is 0) to
enable a check for total mass fraction <= 100%.
The approach to compute MO follows Section S.3.7.2 in from Reff, et. al., which is to stoichiometrically
combine oxygen with the metals, and then adjust the MO downward based on the amount of available
sulfate in the profile. This approach assumes that the sulfates bind to the metals preferentially over the
oxygen. A change from the Reff, et. al., approach is to use only the difference between the atomic and
ionic masses for Na, Ca, Mg and K since the ionic version would not be the portion bound to oxygen.
Unadjusted MO is computed as
N
^^unadjusted ~ I OxEi x EEi (1)
El
where Oxei is the oxygen-to-metal ratio for metal El (Table 3), and E(, is the emission of metal El, except
for Na, Ca, Mg and K. For these 4 metals, the Eei should reflect the difference between the atom form of
the metal and the ion form. If, for Na, Ca, Mg, and K, the profile has only one form (atom or ion but not
both) then the Eei should be set to 0. Also if the difference is negative, it should be set to 0.
Note that for metals in which there are multiple forms of the MO compound, an average of the oxygen to
metal ratios across all forms is used.
To adjust MO based on preferential combining of sulfate over oxygen, compute the available sulfate for
binding with metals, which is the sulfate remaining after fully neutralizing the NH4 in the profile.
9_ 0.5*96
Neutralized SO % = ——— x ENH+ (2)
Where ENH+ is the mass of NH4+in the profile.
The non-neutralized sulfate is the remainder from the sulfate in the profile.
Non_Neutralized_SO\~ = Esoi~ — Neutralized SO%~ (3)
If Non_Neutralized SOf ~ < 0,
MO adjusted ~ MOunadjusted
(4)
If Non_Neutralized SOf ~ > 0
9- 16
MO adjusted MOunadjusted N on_N eutrallzed SO4, X — (5)
If MO adjusted MO adjusted ~ ® (6)
If the difference is >0 between atom and ion for NA, Ca, Mg, and K, use that for the MO calculation.
Otherwise set the MO for these metals to 0.
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Final Report
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APPENDIX G
Table G-2: Assumed Oxide Forms of Each Metal and Resulting Mean Oxygen-to-Metal Ratio
Used in Equation 1
Species
MW of
metal1
Oxide
Form 1
Oxide
Form 2
Oxide
Form 3
Oxygen/Metal
Ratio
Na (Use difference between atom and ion)
22.99
Na20
0.348
Mg(Use difference between atom and ion)
24.31
MgO
0.658
Al
26.98
AI2O3
0.889
Si
28.09
Si02
1.139
P
30.97
P2O3
P2O5
1.033
K(Use difference between atom and ion)
39.10
K2O
0.205
Ca(Use difference between atom and ion)
40.08
CaO
0.399
Ti
47.87
Ti02
0.669
V
50.94
V2O5
0.785
Cr
52.00
O2O3
Cr03
0.692
Mn
54.94
MnO
Mn02
Mn207
0.631
Fe
55.85
FeO
Fe203
0.358
Co
58.93
CoO
C02O3
0.339
Ni
58.69
NiO
0.273
Cu
63.55
CuO
0.252
Zn
65.39
ZnO
0.245
Ga
69.72
Ga203
0.344
As
74.92
AS2O3
AS2O5
0.427
Se
78.96
SeO
Se02
Se03
0.405
Rb
85.47
Rb20
0.094
Sr
87.62
SrO
0.183
Zr
91.22
Zr02
0.351
Mo
95.94
M0O2
M0O3
0.417
Pd
106.42
PdO
Pd02
0.226
Ag
107.87
Ag20
0.074
Cd
112.41
CdO
0.142
In
114.82
In203
0.209
Sn
118.71
SnO
Sn02
0.202
Sb
121.76
Sb203
Sb205
0.263
Ba
137.33
BaO
0.117
La
138.91
La203
0.173
Ce
140.12
Ce203
Ce02
0.200
Hg
200.59
Hg20
HgO
0.060
Pb
207.20
PbO
Pb02
0.116
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APPENDIX G
Step 8: Add particulate non-carbon organic matter (PNCOM)
Every profile that has POC must have PNCOM computed from POC. If the paper (also check the
Supplemental information) provides a factor to compute this, use the value provided in the paper.
Otherwise, use the default values provided in section S.3.7.3 of Reff, et, al. These values are provided in
the box below. Populate the ORGANIC MATTER to ORGANIC CARBON RATIO field in
SPECIATE as 1 plus the fraction used (e.g., the default values are provided in the table below). Also,
indicate in the NOTES field of the SPECIATE database how PNCOM was computed.
Type of Source
Computation of PNCOM
ORGANIC_MATTER_
to_ORG ANI C_C ARBO N
_RATIO
Onroad and Nonroad motor vehicle exhaust profiles (e.g.,
the HDDV Exhaust, Nonroad Gasoline Exhaust, Onroad
Gasoline Exhaust, and LDDV Exhaust source categories):
PNCOM = 0.25* POC
1.25
Wood combustion sources other than wood-fired boilers
(e.g., wildfires, agricultural burning, residential wood
combustion, prescribed burning, slash burning
PNCOM = 0.7 * POC
1.7
Wood-fired boilers and ALL OTHER SOURCES
PNCOM = 0.4 * POC
1.4
Step 9: Check for sum of PM25 weight fractions over 100%
No adjustments need to be made if the weight fraction is less than 101%.
In this check, Sulfur should be excluded because it is double counted with sulfate. If the mass is still over
100% then:
1) Double check the paper to see if there are POC artifacts. If so and there is no quantitative
information in the paper, then adjust POC and PNCOM down by the same multiplier until
the sum of weight fractions is 100%
2) If POC artifacts have already been corrected for, there is not likely to be POC artifacts or POC is
already very low and adjusting it would not reduce the total to 100%, then adjust all species down
(i.e., normalize all weight percents) to get the sum to be 100%. If any of these adjustments are
made, it should be documented in the NOTES.
G-8 | June 2019
Final Report
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