P.1 

RCRA Box 1883 

Prepped by Ollie Stewart 

Document Number: 

104) ll-B-266 

Docket Number: 

A-90-19 

Printed 12/3/2008 10:42:17 AM Sheet 104 of 171 
RADIAN 

C O R P O R A T I O N 

A-90-19 

ll-B-266 

P.2 

^S 

April 9, 1992 

Mr. Jan Meyer 

Standards Development Branch (MD-13) 

U.S. Environmental Protection Agency 

Research Triangle Park, N.C. 27711 

Dear Jan: 

Progress Center 

3200 E. Chapel Hill Rd./Nelson Hwy. 

P.O. Box 13000 

Research Triangle Park. N.C. 27709 

:

,:]] EBEOJ. r

 ] 

rV

 SEP u n ;i?}< 

\ - L EPA AIR DOCKET 

Attached is the final version of the memo entitled "Chemical 

Data Base Development and Results for the Hazardous Organic 

NESHAP (HON) Impact Analysis." Review comments from both EPA and 

internal Radian review have been incorporated. This memo will be 

submitted to the Docket unless we hear from you otherwise. 

Please call with any questions or comments. 

Sincerely, 

Bennett S. King 

Technical Director 

cc: J. A. Probert, Radian/RTP (without diskette) 

R. C. Mead, Radian/RTP (without diskette) 

Project File 6.6 (M. Haley) 
P.3 

RADIAN 

CORPORATIO N 

MEMORANDUM 

FROM: Bennett King 

TO: Janet S. Meyer, EPA/SDB 

DATE: February 14, 1992 

SUBJECT: Chemical Data Base Development and Results for the 

Hazardous Organic NESHAP (HON) Impacts Analysis 

1.0 INTRODUCTION 

The purpose of this memo is to (1) specify those chemical 

properties required for estimating emissions and control impacts 

(i.e., emission reductions, costs, other environmental impacts, 

and energy use increases) as part of the impacts analysis; 

(2) document the data associated with these chemical properties, 

(3) reference the source of the data, and (4) document the 

methodology used to estimate chemical properties for those 

chemicals where data were not available. This memo also 

identifies other data that were required and includes this data 

and all data associated with chemical properties in the data base 

provided as Attachment 1. 

2.0 CHEMICAL PROPERTIES 

For the HON impacts analysis, it was assumed that hazardous 

air pollutants (HAP's) used as reactants or manufactured as 

products were stored and transferred as pure chemicals. Chemical 

properties data were required to calculate emissions and control 

impacts for storage tanks and transfer loading operations. The 

HON background information document (BID) provides more details 

about how chemical properties data were used. 

The chemical properties data required for the calculation of 

emissions and control impacts for wastewater collection and 

treatment operations and process vents are identified and 

documented in other memos and reports. For wastewater collection 

and treatment operations, chemical properties are identified and 

data are documented in a separate memo. For process vents, 
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chemical properties data were developed as part of model 

development. The HON BID, Volume IC, Chapter 2 provides more 

details on model development for process vents. No chemical 

properties data were required for equipment leak calculations. 

The Synthetic Organic Chemical Manufacturing Industry 

(SOCMI) characterization showed that not all organic HAP's were 

emitted from the SOCMI, and therefore they were not all included 

in the impacts analysis. Chemical property data were needed only 

for the subset of organic HAP's regulated under the HON. The 

SOCMI characterization is described in detail in the HON BID, 

Volume IA, Chapter 3. The organic HAP's included in the impacts 

analysis are listed in Attachment 2. 

The chemical properties for which data were collected 

include: 

molecular weight (g/mol) 

vapor pressure (mmHg) 

specific gravity (unitless) 

heat of combustion (Btu/lb) 

heat of vaporization (Btu/lb) 

heat capacity (Btu/lb-mole-°F) 

3.0 CHEMICAL PROPERTIES DATA BASE 

Attachment 1 includes a floppy disk containing a portion of 

the chemical properties data base used to support the estimation 

of emissions and control impacts as part of the HON impacts 

analysis. This disk contains the chemical properties data 

identified above and the other data discussed in Section 5.0 of 

this memo. 

The attached data base is a dBase III data file. The table 

included in Attachment 1 shows the structure of the data file. 

Data quality fields are included to differentiate between data 

found in one of the sources identified in Section 4.1 and data 

that was estimated as described in Section 4.2. Chemical 

property data found in one of the identified sources is 

identified with an "R," denoting real data, in the data quality 

field. Chemical property data that was estimated is identified 
P.5 

with a "D," denoting default data, in the data quality field. 

Data quality fields were included to facilitate future 

improvements to the data base and to allow users of the data base 

to understand the quality of the data. 

4.0 DATA GATHERING AND DEVELOPMENT OF DEFAULT CHEMICAL 

PROPERTIES 

4.1 Data Gathering 

The following sources were used to collect chemical property 

data: 

(1) Chemical Hazardous Response Information System 

(2) CRC Handbook of Chemistry and Physics 

(3) Estimating Releases and Waste Treatment Efficiencies 

for the Toxic Chemical Release Inventory Form (EPA 

No. 560/4-88-002)* 

(4) Hawley's Condensed Chemical Dictionary 

(5) Merck's Index 

(6) Organic Solvents: Physical Properties and Methods of 

Purification 

(7) Physical Properties of Chemical Compounds, Vols. I, II, 

& III8 

(8) Solubilities of Inorganic and Metal Organic Compounds 

(9) The Vapor Pressures of Pure Substances 

(10) The WERL Treatability Data Base11 

(11) Appendix D of a Draft OAQPS Report (EPA, 1987)12 

(12) CAT Data Base of Compounds 

(13) Chem 7 Data Base14 

(14) Lange's Handbook of Chemistry 

(15) The National Library of Medicine Toxicology Data 

Network 

(16) Perry's Chemical Engineering Dictionary 

An exhaustive search of the first 10 sources was made. The next 

three sources (11 through 13) are data bases that were 

electronically scanned to match chemical names or Chemical 

Abstract Service (CAS) numbers. For cases where CAS numbers were 

not available and a synonym was used for the chemical name, the 
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possibility exists that the data were not retrieved. The last 

three sources (14-16) are a mixture of books and data bases that 

were spot-checked for the majority of chemicals but were not 

exhaustively searched. 

The results of the data-gathering effort are summarized 

below. The percent complete column indicates the percent of 

chemicals for which the given chemical property was found. 

Chemical Property Percent Complete 

Molecular Weight 100% 

Vapor Pressure 68% 

Specific Gravity 79% 

Heat of Combustion 55% 

Heat of Vaporization 

Heat Capacity 25% 

4.2 Development of Default Chemical Properties 

Chemical property data were not readily available for each 

chemical and each chemical property. For chemical property data 

that were not available, default values were estimated. Default 

chemical properties are indicated by a 'D' for default in the 

data quality field (e.g., q_sgrav = D). The remainder of this 

section describes the particular method used for each chemical 

property for which default data needed to be developed. 

Vapor Pressure. Default vapor pressure data was estimated 

considering whether the chemical was solid, liquid, or gas. 

First, vapor pressures for chemicals determined to be solids were 

estimated to be 0 if the actual vapor pressure was not available. 

Second, if the natural state of the chemical was unknown or not a 

solid, the vapor pressure was determined by a graphic correlation 

of boiling point and vapor pressure data of those compounds for 

which data was available. Third, for those chemicals without 

boiling point data or with boiling points greater than 300°C, an 

average vapor pressure (115 mmHg) was assigned. 

Specific Gravity. The default value for specific gravity is 

the average value of the "real" data (1.25 unitless). "Real" 
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data is that data found in one of the sources identified in 

Section 4.1. 

Heat of Combustion. The default value for heat of 

combustion is the average value of the real data 

(11,314.12 Btu/lb). 

Heat of Vaporization. Heat of vaporization values were 

estimated using the Sastri method as described in the Handbook of 

Chemical Property Estimation Methods. which relies on the 

chemical structure of the chemical. 

Sastri's formula for estimating the heat of vaporization is 

AHvb = Hvo (1-Tb/Tc)

n 

where 

AHvb = the heat of vaporization 

Hvo = the sum of the structural increments for the 

heat of vaporization 

Tb/Tc = 2/3 f°r most organic substances 

Tb is boiling point temperature and Tc is the 

critical temperature; and 

n = a function of /Tc « .3773, in this case. 

Using the Sastri method, an estimate for the heat of vaporization 

for HAP's is obtained from the equation: 

AHvb = H.0 (1-.667)-3773 

which is equivalent to: 

AHvb = HTM (.66) 

The Handbook of Chemical Properties Estimation Methods provides 

the necessary values for Hvo. The resulting estimate is in 

cal/mole and must then be converted to Btu/lb. An illustration 

of this conversion is: 

cal Btu 11 mole 453.592 g 

x x x Z 

mole 252 cal Molecular Weight g lb 
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If the chemical structure was hot available the Sastri method 

could not be used to estimate the heat of combustion; instead the 

average of real data (135.6 Btu/lb) was used. 

Heat Capacity. The default value for heat capacity is 

23 Btu/lb-mole-°F. This value was obtained by averaging a 

typical low value and a typical high value of existing data. 

5.0 OTHER DATA 

Other data were also needed to support the estimation of 

emissions and control impacts. These data were developed using 

readily available chemical references (e.g., Hawley's Condensed 

Chemical Dictionary) and engineering judgment. Specific data 

needs and uses are discussed below for each kind of emission 

point. 

For estimating storage tank emissions and control impacts, 

other data needs included a chemical's compatibility with 

aluminum and chemical price. Data related to chemical 

compatibility with aluminum affected decisions concerning the 

type of storage tank and type of control used. The HON BID, 

Volume IA, Chapter 4, "Estimation Methodology" provides more 

information on how these data were used. These data are stored 

in the "halogen" and "specialty" data base fields. All 

haiogenated chemicals as well as some other chemicals are not 

compatible with aluminum. These chemicals are identified in 

the "specialty" field with the phrase "AL INCOM." The 

"specialty" field was also used to identify chemicals that are 

solids at ambient temperature and therefore would not be stored 

in storage tanks. Chemical price was used to estimate the 

recovery credit earned by reducing product loss by reducing 

emissions. Chemical price data was collected from one of two 

sources—either the "Chemical Profiles" included in the Chemical 

Marketing Reporter or the "Chemical Products Synopsis" 

21 

included in the Mannsville Chemical Products. These data are 

stored in the "avg_price" field. 
P.9 

For estimating process vent and transfer loading operation 

control impacts, other data needs included identifying the 

presence of and, if applicable, type of halogen atoms, and the 

presence of nitrogen atoms in the vent stream. Chemical 

structures were found in standard chemical references such as 

Hawley's Condensed Chemical Dictionary. The fields storing this 

data are listed below. The data in these fields was determined 

from the chemical structure for each compound. 

Data Base Field Description 

halogen Is this chemical haiogenated? Yes 

or No. 

struct_for Chemical structure. 

num_f Number of fluorine atoms. 

num_cl Number of chlorine atoms. 

num_br Number of bromine atoms. 

hal_type Predominant type of halogen atom. 

Determined by this order: bromine, 

fluorine, chlorine. 

hal_num Total number of halogen atoms. 

For purposes of the HON impacts analysis, haiogenated vent 

streams were assigned an incinerator with an acid gas scrubber as 

the appropriate control device. The number and type of halogen 

atoms affected the operating conditions (temperature) of the 

incinerator. 

The field "nitrogen" indicates which chemicals contain 

nitrogen atoms. The presence of nitrogen affects the estimation 

of nitrogen oxide emissions from the combustion device. 

Finally, a combination of chemical price and chemical 

throughput (gallons per year transferred) was used to distribute 

estimates of transfer control impacts from a loading rack basis 

to an individual chemical basis. 
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REFERENCES 

1. Memorandum from Zukor, C , Radian Corporation, to 

Lassiter, P., EPA/CPB. Assignment of Henry's Law Constants 

to Volatile Organic Compounds Identified in Wastewater 

Streams under the Hazardous Organic NESHAP. March 3, 1992. 

2. U. S. Department of Transportation, U. S. Coast Guard. 

Chemical Hazardous Response Information System (CHRIS). 

Washington, DC, June 1985. 

3. Weast, R. C., M. J. As + Le, and W. H. Beyer, eds. RC 

Handbook of Chemistry & Physics/A Ready-Reference Book of 

Chemical and Physical Data, 65th Edition (1984-85). Boca 

Raton, FL. 

4., U. S. Environmental Protection Agency. Estimating Releases 

and Waste Treatment Efficiencies for the Toxic Chemical 

Release Inventory Form. EPA 560/4-88-002. Washington, DC. 

December 1987. 

5. Hawley's Condensed Chemical Dictionary, Eleventh Edition. 

New York, NY, Von Nostrand Reinhold Co. 1978. 

6. Budavari, S., ed. The Merck Index, Eleventh Edition. 

Rahway, NJ, Merck & Co., Inc. 1989. 

7. Riddick, J. A., W. Bunger, and T. K. Sakano. Organic 

Solvents: Physical Properties and Methods of Purification, 

Fourth Edition, Vol. II. New York, John Wiley & Sons. 

1986. 

8. American Chemical Society. Physical Properties of Chemical 

Compounds, Vol. I, 1955, II, 1959, III, 1961. Washington, 

DC. 

9. Linke, W., ed. Solubilities of Inorganic and Metal Organic 

Compounds, Fourth Edition. New York, Von Nostrand Reinhold 

Co. 1958. 

10. Boublik, T., ed. Vapor of pure Substances. Amsterdam, 

Elsevier Scientific Publishing Co. 1973. 

11. Dostel, K., creator. The WERL Treatability Database, 

Version 2.0. Water Engineering Research Laboratory. 

Additional information: (513) 569-7503 FTS: 8-684-7503. 

12. U. S. Environmental Protection Agency. Hazardous Waste 

Treatment, Storage, & Disposal Facilities (TSDF). Air 

Emissions Models. EPA 450/3-87-026. Research Triangle 

Park, December 1987. 
P.11 

13. Nunez, C. N., creator. CAT Database of Compounds (Based on 

EPA HAPS Manual, EPA 625/6-86-014). Additional information: 

(919)541-4005. 

14. Chem 7 Database (Compound Property Processes). Detailed 

information in the U. S. Environmental Protection Agency Air 

Emissions Model Report, Appendix A and D, and Chapter 4, EPA 

450/3-87-0266. April 1989. 

15. Dean. J. A., ed. Lange's Handbook of Chemistry, Twelfth 

Edition. New York, McGraw-Hill Book Co. 1979. 

16. The National Library of Medical (NLM) Toxicology Data 

Network (TOXNET). 

17. Perry, R. H., D. W. Green, and J. 0. Maloney, eds. Perry's 

Chemical Engineer (Dictionary) Handbook, Sixth Edition. New 

York, McGraw-Hill Book Co. 1984. 

18. Lyman, Warren J. et al. Handbook of Chemical Property 

Estimation Methods, Environmental Behavior of Organic 

Compounds. New York, NY, McGraw-Hill Book Co. 1982. 

19. Memorandum from Probert, J. A., Radian Corporation, to HON 

project file. Compatibility of select HAP's with aluminum. 

August 8, 1991. 

20. Chemical Marketing Report. Schnell Publishing Company, Inc. 

New York. (Published Weekly). 

21. Mannsville Chemical Products. New York. (Published 

Monthly). 

22. Memorandum from Olsen, T., and K. Scott, Radian Corporation, 

to HON project file. Estimating secondary impacts for HON 

transfer and process vents. February 6, 1992. 
P.12 

Attachment 1 

Chemical Data Base 
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Chemical Data Base Structure 

Field Name Type 

CAS_NO Character 

CHEM_NAME Character 

ORGAN_HAP Logical 

SPECIALTY Character 

MOL_WEIGHT 

QMOL_WEIGH 

VAP_PR_25C 

QVAP_PR_25 

S_GRAV 

QS_GRAV 

HALOGEN 

HT_OF_COMB 

QHT_OF_COM 

HT_VAP 

QHT_VAP 

HT_CAP 

QHT_CAP 

BOILING_PT 

AVG_PRICE 

QAVG_PRICE 

STRUCT_FOR 

NUM_F 

NUM_CL 

NUM_BR 

NUM_CARB 

CARBON 

NITROGEN 

HAL_TYPE 

HAL NUM 

Numeric 

Character 

Numeric 

Character 

Numeric 

Character 

Logical 

Numeric 

Character 

Numeric 

Character 

Numeric 

Character 

Numeric 

Numeric 

Character 

Character 

Numeric 

Numeric 

Numeric 

Numeric 

Logical 

Logical 

Character 

Numeric 

Description 

Chemical Abstract Service number 

Chemical name 

Organic HAP? 

Contains information about aluminum 

compatibility 

Molecular weight (g/mol) 

Data quality field 

Vapor pressure at 25°C (mmHg) 

Data quality field 

Specific gravity (unitless) 

Data quality field 

Haiogenated chemical? 

Heat of combustion (Btu/lb) 

Data quality field 

Heat of vaporization (Btu/lb) 

Data quality field 

Heat capacity (Btu/lb-mole-degree F) 

Data quality field 

Boiling point (°C) 

Average chemical price ($/kg) 

Data quality field 

Structural formula 

Number of fluorine atoms 

Number of chlorine atoms 

Number of bromine atoms 

Number of carbon atoms 

Is carbon present? 

Is nitrogen present? 

Type of halogen atom is this order: 

bromine, fluorine, chlorine 

Total number of halogen atoms 
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Attachment 2 

SOCMI Organic HAP's 
Acenaphthene 

Acetaldehyde 

Acetamide 

Acetone cyanohydrin 

Acetonitrile 

Acetophenone 

Acrolein 

Acrylamide 

Acrylic acid 

Acrylonitrile 

Alizarin 

Allyl chloride 

Allyl cyanide 

Aniline 

Anisidine (o-) 

Anthracene 

Anthraquinone 

Benzene 

Benzil 

Benzilic acid 

Benzoin 

Benzophenone 

Benzotrichloride 

Benzyl benzoate 

Benzyl chloride 

Biphenyl 

Bisphenol A 

Bis(Chloromethyl)Ether 

Bromoform 

Bromonaphthalene 

Butadiene (1,3-) 

Caprolactam 

Carbaryl 

Carbon disulfide 

CHEMICAL NAME 

Carbon tetrachloride 

Chloroacetic acid 

Chloroacetophenone (2-) 

Chlorobenzene 

Chloroform 

Chloronaphthalene 

Chloroprene 

Chrysene 

Cresol (m-) 

Cresols (o-) 

Cresols (p-) 

Cresols/cresylic acid (mixed) 

Cumene 

Cyanoacetic acid 

Cyanoformamide 

Dichlorobenzene (1,4-),(p-) 

Dichlorobenzidine (3,3'-) 

Dichloroethane (1,2-) 

Dichloroethyl ether 

Dichloropropene (1,3-) 

Diethanolamine 

Diethyl sulfate 

Diethylene glycol dibutyl ether 

Diethylene glycol diethyl ether 

Diethylene glycol dimethyl ether 

Diethylene glycol monobutyl ether acetate 

Diethylene glycol monobutyl ether 

Diethylene glycol monoethyl ether acetate 

Diethylene glycol monoethyl ether 

Diethylene glycol mononexyi ether 

Diethylene glycol monomethyl ether acetate 

Diethylene glycol monomethyl ether 

Dimethyl benzidine (3,3-) 

Dimethyl formamide 

1 

• 
CHEMICAL NAME 

Dimethyl hydrazine (1,1-) 

Dimethyl phthalate 

Dimethyl sulfate 

Dimethylaniline (N,N) 

Dinitrophenol (2,4-) 

Dinitrotoluene (2,4-) 

Dioxane 

Diphenyl oxide 

Diphenyl thiourea 

Diphenylamine 

Epichlorohydrin 

Ethyl acryiate 

Ethyl benzene 

Ethyl chloride 

Ethylcyanoacetate 

Ethylene dibromide 

Ethylene glycol 

Ethylene glycol dibutyl ether 

Ethylene glycol diethyl ether 

Ethylene glycol dimethyl ether 

Ethylene glycol monobutyl ether acetate 

Ethylene glycol monobutyl ether 

Ethylene glycol monoethyl ether acetate 

Ethylene glycol monoethyl ether 

Ethylene glycol monohexyl ether 

Ethylene glycol monomethyl ether acetate 

Ethylene glycol monomethyl ether 

Ethylene glycol monooctyl ether 

Ethylene glycol monophenyl ether 

Ethylene glycol monopropyl ether 

Ethylene oxide 

Fluoranthene 

Formaldehyde 

Glycol ethers 

Hexachlorobenzene 

Hexachlorobutadiene 

Hexachloroethane 

Hexane 

Hydroquinone 

Isophorone 

Maleic anhydride 

Methanol 

Methyl bromide 

Methyl chloride 

Methyl ethyl ketone 

Methyl hydrazine 

Methyl isobutyl ketone 

Methyl isocyanate 

Methyl methacrylate 

Methyl tert butyl ether 

Methylene chloride 

Methylene dianiline (4,4-isomer) 

Methylene diphenyl diisocyanate 

Naphthalene 

Naphthalene sulfonic acid (a-) 

Naphthalene sulfonic acid (b-) 

Naphthol (a-) 

Naphthol (b-) 

Naphtholsulfonic acid (1-) 

Naphthylamine sulfonic acid (1,4-) 

sulfonic acid (2,1-) 

(1-) 

(2-) 

Naphthylamine 

Naphthylamine 

Naphthylamine 

Nitrobenzene 

Nitronaphthalene 

Nitrophenol (4-) 

Nitropropane (2-) 

Perchloroethylene 

(1-) 

(P-) 

0) 
CHEMICAL NAME 

Phenanthrene Xylenes (o-) 

Phenol Xylenes (p-) 

Phenylenediamine (p-) 

Phosgene 

Phthalic anhydride 

Propiolactone (b-) 

Prop ionaldehyde 

Propylene dichloride 

Propylene oxide 

Pyrene 

Quinone 

Styrene 

Tetrachloroethane (1,1,2,2-) 

Tetrahydronapthalene 

Toluene 

Toluene 2,4 diamine 

Toluene 2,4 diisocyanate 

Toluene diisocyanates (mixture) 

Toluidine (o-) 

Trichlorobenzene (1,2,4-) 

Trichloroethane (1,1,1-) 

Trichloroethane (1,1,2-) 

Trichloroethylene 

Trichlorophenol (2,4,5-) 

Triethylamine 

Triethylene glycol dimethyl ether 

Triethylene glycol monoethyl ether 

Triethylene glycol monomethyl ether 

Trimethylpentane (2,2,4-) 

Vinyl acetate 

Vinyl chloride 

Vinylidene chloride 

Xylene (m-) 

Xylenes (mixtures)