vyEPA
United States
Environmental Protection
Agency
Office of Pesticides
and Toxic Substances
Washington DC 20460
EPA-560/13-80-027
July 1980
Toxic Substances
Perspectives on the
Top 50 Production
Volume Chemicals
July 1980
-------
Other Publications in the Toxics Integration Information Series
EPA Chemical Activities Status Report—First Edition—EPA 560/13-79-003
(June 1979)
Directory of Federal Coordinative Groups for Toxic Substances--First Ed.
(June 1979)
Directory of Federal Coordinative Groups for Toxic Substances—Second Ed,
(March 1980)
For further information or to order copies contact;
Industry Assistance Office (TS-799)
U.S. Environmental Protection Agency
401 M Street, S.W.
Washington, D.C. 20460
Telephone Toll-free 800-424-9065
or in Washington, D.C.. 554-1404
-------
EPA 560/13-80-027
July 1980
PERSPECTIVES ON THE TOP 50 PRODUCTION
VOLUME CHEMICALS
Prepared by
Program Integration Division
(J. Fitzgerald, D. Viviani, C. Berlin, D. Sterling)
With the Support of
Chemical Information Division
Office of Program Integration and Information
-------
TABLE OF CONTENTS
PAGE
List of Tables i
List of Figures ii
Foreword iii
PART I
A. Introduction 1
B. Discussion of Information Sources 3
1. CHEMTRAX 3
2. TSCA Inventory 6
PART II
C. Discussion of the Top 50 17
D. General Analysis 19
PART III
E. Sample Analysis 27
1. Cumene Profile 27
2. Acrylonitrile Profile 31
PART IV
F. Sample Analysis Using Physical/Chemical
Properties of a Homologous Series
(Benzene, Toluene, Ethylbenzene, and
Cumene) 33
Appendices
A-Evaluation of Information Sources 38
B-Illustrative Histograms 47
-------
LIST OF FIGURES
FIGURES PAGE
List Derivation Structural Elements 7
Chemical Geneological Tree for Top 50 20
Alternative Feedstock Production for
Some Top 50 Chemicals 22
11
-------
LIST OF TABLES
TABLES PAGE
Top 50 "List" Membership 4
Analysis of Production Volume Statistics 12
Cumene Profile 29
Physical Chemical Properties of a Homologous
Series 36
111
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FOREWORD
In spring, 1980 the Program Integration Division created
the Chemical Information and Analysis Project. By combining
a knowledge of chemistry and chemical manufacturing processes
with regulatory analysis and chemical marketing information,
the Project is intended to review topical issues related to
chemicals and identify trends and subject areas of interest
to managers of chemical regulatory processes.
As an initial effort, a well-known list of chemicals
(Chemical and Engineering News Top 50) was chosen to help
illustrate the kinds of information that could be utilized
and analyzed for the benefit of the policymaker. This brief
report has four sections — each illustrative of the use of
data bases to analyze selected chemicals.
Part I examines the Top 50 in light of the Federal regulatory
and other "lists" containing them, with specific emphasis on
the TSCA Inventory of Chemicals in Commerce. A comparison
of this data base and two others is then made with regard to
production volume.
Part II contains a general discussion of the chemical
"trees" in which these chemicals are found and the implica-
tions of higher energy prices on their manufacture.
Part III illustrates the use of the specific regulatory
status and other lists summarized in Part I (as well as
generally available production and use information) to
characterize four members of the Top 50 list.
Part IV briefly examines the applicability of certain
physical/chemical properties as indicators of exposure. The
extent to which regulatory and other listings reflect these
exposure indications is then discussed. Again, four Top 50
chemicals were selected for illustrative purposes.
In sum, this document is a collection of four papers
designed to illustrate the kinds of readily available data
and analysis that can be employed to provide insights (chemical
process, marketing, and regulatory) into chemicals of interest
to decisionmakers. We trust that an awareness of these
insights, though incomplete, will be of interest to others
as well.
Walter W. Kovalick, Jr.
Director
Program Integration Division
v
-------
PART I
-------
A. INTRODUCTION
Each year the Chemical and Engineering News (C&EN) publishes a
report entitled "Facts and Figures for the U.S. Chemical
Industry". Included in this report is a listing of the fifty
largest volume production chemicals in the U.S. for the preceding
year. This paper presents information profiles of these
"Top 50"* chemicals using easily accessible (primarily ADP)
information, and presents profile analyses for a subgroup of the
top fifty. This paper will illustrate the types of information
available to the Agency that can provide a gestalt of where a
chemical(s) fits into the federal and industrial "hierarchy of
concern," and demonstrates some of the different ways in which
these general kinds of profiles can be viewed to yield more
specific insights.
To accomplish the first objective, the Top 50 chemicals were:
(a) individually screened** to determine their membership on
various regulatory/chemical priority lists, and (b) examined in
terms of their production volume distribution by means of the
TSCA [Sec. 8(b)] Inventory.
* Chemical and Engineering News, May 5, 1980.
** Using CHEMTRAX which is an on-line data base and software
system designed to help track Federal government decisions and
actions on chemical substances. CHEMTRAX uses data from a
variety of sources, including assessment reports, test results,
criteria documents, and rules promulgated.
-------
Both kinds of information are necessary to accomplish the second
objective, namely, drawing insights or recognizing trends from
those readily accessible information sources.
The resulting information profiles are, the "Federal Pedigree" of
each of the chemicals (along with its geographic/volume
distribution). This Federal Pedigree indicates which regulatory
agency and/or professional or international group has
investigated the chemical, and whether conclusions were reached
or actions taken. This, along with production/site information
provides a "picture" of how the federal complex views the
chemical. In actuality, these profiles must be used with caution
because of the limitations and biases inherent in the various
data sources. For instance, membership of a chemical on a list
indicates only that the chemical meets the listing criteria, not
that it is necessarily a hazard. Absence of a. chemical from a
list provides no information, without first considering the
candidate pool from which the list was drawn. Additionally, the
production/volume information from the TSCA Section 8b Inventory,
is incomplete due to claims of confidentiality.
In order to best utilize these profiles, it is first necessary to
examine the limitations and biases in the data bases.
-------
B. DISCUSSION OF INFORMATION SOURCES
1. CHEMTRAX; A search of CHEMTRAX yielded the various lists
of which the Top 50 were members. The results are presented in
Table 1. Before any analysis of the "hits" (list membership) for
each chemical was performed, the genesis of some selected lists
were investigated (see Appendix A). This investigation yielded
several interesting observations:
-- All lists must have a beginning; the easiest way to
generate a list of "dangerous" chemicals is to start from
a candidate pool of all other lists of "dangerous"
chemicals. While this approach makes sense, it tends to
exclude newer products and inhibit the discovery of newly
discovered toxic effects of established products. Early
omissions, therefore, tend to be perpetuated. (e.g., the
ITC list is based on other lists of priority substances
developed by other agencies and organizations.)
— Once a candidate pool is gathered, some culling
criteria are needed. All the lists examined use some of
the same criteria. For example, almost all use volume
(either explicitly or implicitly in exposure estimates)
as a criterion. Although volume is very important, its
pervasive use in a Boolean format with other criteria
make it next to impossible for the smaller volume
-------
TABLE I
I
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CHEMICAL !
SULFURIC ACID
LIME
OXYGEN
AMMONIA
NITROGEN
ETHYLENE
CHLORINE
SODIUM HYDROXIDE
PHOSPHORIC ACID
NITRIC ACID
SODIUM CARBONATE
AMMONIUM NITRATE
PROPYLENE
BENZENE
UREA
ETHYLENE BICHLORIDE
TOLUENE
ETHYL BENZENE
VINYL CHLORIDE
STYftENE
FORMALDEHYDE
METHANOL
XYLENES
TEHEPHTHALIC ACID
HYDROCHLORIC ACID
ETHYLENE OXIDE
CARBON DIOXIDE
ETHYLENE GLYCOL
AMMONIUM SULFATE
BUTADIENE
P-XYLENE
CARBON BLACK
CUMENE
ACETIC ACID
PHENOL
SODIUM SULFATE
CALCIUM CHLORIDE
ALUMINUM SULFATE
CYCLOHEXANE
ACETONE
PROPYLENE OXIDE
ACRYLONITRILE
ISOPROPYL ALCOHOL
AOIPIC ACID
VINYL ACETATE
SODIUM SILICATE
ACETIC ANHYDRIDE
SODIUM TRIPOLYPHOSPHATE
TITANIUM DIOXIDE
ETHANOL
| ITC MASTER LIST
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-------
chemical (or the chemical contaminant by-product) to gain
admission to most regulatory or prioritization lists.
Most lists rely on the open literature for toxicity
information; few listing entities conduct independent
experimentation on considered chemicals. If there are no
toxicity data in the open literature, the substance is
often treated as if it is not toxic. It is therefore a
serious misinterpretation for the layman to conclude that
the absence of a substance on a list indicates it is not
a hazard, since in this case toxic or potentially toxic
chemicals are selected "out" because they do not meet the
listing criteria, i.e. "toxicity information in the open
literature" (e.g., IARC and CAG only prepare reports on
substances for which there is adequate toxicity
information available in the open literature.)
— Conversely, many lists will exclude a chemical if
the hazard presented by the chemical is well
established. Since the presence of a chemical on a list
is often used as an index of the hazard of the chemical,
this selecting out of well-characterized substances might
result in the erroneous conclusion that the chemical is
not a hazard. The ITC selection process, for example,
takes this into account, and does not recommend for
testing chemicals for which the hazards are well
established.
-------
The situation then, as to the meaning of list membership can be
summed up as "them that has, gets - sometimes!" The extent of
inbreeding and reinforcing duplication is clearly illustrated in
Figure 1. As is apparent from this diagram, all but 2 (IARC and
Sec. 311) of the 10 listing entities investigated use volume as a
criterion (explicitly or implicitly)* and only one, NIOSH, draws
its candidate pool from a broad base, Any analysis of a chemical
that uses "list membership" as a factor must take into account
this inbreeding and duplication with the resultant distortion and
bias inherent in these listings.
2. TSCA Inventory; This section reviews the uses and
limitations of the TSCA Inventory, as discussed in other
reports**, within the context of applying Inventory data to the
Top 50 analysis.
Under the authority of TSCA, manufacturers processors and
importers of chemical substances are required to: (1) report the
identity of each chemical substance manufactured or imported at
each site for a commercial purpose, (2) estimate the amount
*Although OSHA TLV (pre-1972) and CAG do not use volume
explicitly as a criterion, it is used implicitly by the manner in
which they draw their candidate pools.
**See especially "Illustrative Uses of the TSCA Inventory",
Bob Janney and Ed Brooks, Unpublished Paper, Dec., 1979.
-------
CRITEBIAL
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-------
imported or manufactured during calendar year 1977*, and (3) to
indicate whether the substance is used only within one site.
There are idiosyncratic aspects of the inventory which inhibit
efficient use of the information: The confidential business
information restrictions and the use of reporting ranges
(particularly the Po and Pn ranges.)
a) Confidential Business Information; The most serious
limitation of the Inventory in this type of analysis is the
requirement to exclude confidential infO'rraation. The problem
is exacerbated when a large proportion of manufacturing sites
are non-reporting, the severity of which is dependent on the
site distribution for both the reporting and non-reporting
sites.
Manufacturers may claim their production volume and/or their
name and location confidential. The former claim would
result in an inaccurate portrayal of the "size", ie. volume,
of the sites, while the latter would result in an incomplete
*The reporting ranges used are as follows;
PO - less than 1000 Ib.
PI - 1,000 to 10,000 Ib.
P2 - 10,000 to 100,000 Ib.
P3 - 100,000 to 1 million Ib.
P4 - 1 million to 10 million Ib.
P5 - 10 million to 50 million Ib.
P6 - 50 million to 100 million Ib.
P7 - 100 million to 500 million Ib,.
P8 - 500 million to 1 billion Ib.
P9 _ over 1 billion Ib.
PN - No 1977 production
PBlank - confidential
-------
picture of the geographic distribution of the sites. (TSCA
confidential inventory figures represented significant
amounts of the total volume in 19 of the top 50 chemicals.)
For example, a comparison of the number of reporting sites
producing acrylonitrile by location gave the following
information:
(1) it was producted at 9 (reporting) sites within 4
regions (Regions: 24, 5, and 6).
(2) it was produced within six states (Georgia (I),
Louisiana (1), New York (2), Ohio (1), Tennessee (1), and
Texas (3)).
A comparison of reporting sites by production range gave the
following results: 2 (reporting) sites reported in the Pn range,
1 site in Po, 1 site in P4, 3 (reporting) sites in P7 and 3 in P
blank, for a total of ten sites.
Clearly, one site reported its production volume (P4), but
withheld information on its name and whereabouts — More
disconcerting is that, in some cases, no information on a site is
available through the public inventory. In general, sorts of
this type become futile although a few trends do emerge. (See
Section D)
-------
b) Reporting Range; A second limitation is the use of the
Pn, Po and Pblank ranges in reporting. The Pn entry is used
when a substance was not manufactured or imported during
calendar year 1977. Because the Inventory is static (only
for 1977) and because it is not unusual for a company to
manufacture large amounts of a chemical one year and none
the next (depending on marketing factors, s.a. stockpiles,
demand, etc.), it may be misleading to use the Inventory to
establish a profile of the chemical industry.
The Po entry is used when a company has manufactured or
imported less than 1000 pounds in 1977. It seems
uneconomical for a company to manufacture or import a high
volume chemical, s.a. a Top 50, in less than thousand pound
quantities, yet such a range was reported for about 80% of
the Top 50. This might indicate that the substance in
question is part of a mixture, or that the respondent did
not understand the reporting requirements.
The Pblank entry is used when a company does not wish to
disclose volume information. Analysis of volume figures can
indicate certain characteristics of the producing
industry. Some of this information would be helpful for
regulatory strategy. The Pblank range inhibits these
uses.
10
-------
c) TSCA Inventory versus Other Estimates; The Agency has
several sources available for estimating production
volume. These include: the TSCA inventory, The
International Trade Commission, C&EN, the Stanford Research
Institutes Chemical Economics Handbook, and information
contained in the responses to Sec. 308 letters under the
Clean Water Act. Table 2 displays the production volume
figures from several of these sources. Volume figures for
C&EN were compared to the Public and non-Public Inventory.
In 48% of the cases, the C&EN figure fell within the
Inventory 98% confidence interval. In 42% of the cases, the
C&EN figures were higher than the upper limit on the
confidence interval of the TSCA Public Inventory. In 10% of
the cases, the C&EN was lower than the lower limit of the
confidence interval on the TSCA Public Inventory. For the
Top 50 it appears that the Inventory tends to report lower
volumes than C&EN. The C&EN figures are derived from other
government and industry sources. Explanation of the
production volume discrepancies may be due to idiosyncracies
in the reporting requirements mandated under different
statutes (i.e., International Trade Commission).
The TSCA Public Inventory does not contain complete
information on many chemicals. Some information is
classified confidential. The International Trade Commission
and Sec. 308 letters are future sources of production volume
11
-------
CAS#
TABLE 2
ANALYSIS OF PRODUCTION VOLUME STATISTICS
NAME (A) (B) (C)
(D)
7644939
1305788
7664417
7782447
7727379
74851
1310732
7782505
7644382
7697372
497198
6484522
115071
Col A -
SULFURIC ACID
LIME
AMMONIA
OXYGEN
NITROGEN
ETHYLENE
SODIUM HYDROXIDE
CHLORINE
PHOSPHORIC ACID
NITRIC ACID
SODIUM CARBONATE
AMMONIUM NITRATE
PROPYLENE
83.98 50 44xl09
(38-70)
38.78 6
36.24 6
(2-6)
35.35 0.7
(0.3-0.9)
29.92 4
(2-7)
29.19 20 7.45xl09
(15-30)
24.78 30
(20-30)
24.22 10
(10-20)
20.27 10
(10-20)
17.13 10
(10-20)
16.51 20
(20-30)
15.60 10
14.30 20
(13-30)
Production volume, Chemical Engineering News Information
17.7%
8.7%
11.1%
65.0%
30.0%
12.9%
8.4%
7.0%
6.5%
17.8%
11.1%
20.0%
9.7%
in C & EN
is derived from the International Trade Commission, Bureau of Mines,
Census Bureau & Industry Reports (billions of Ibs.)
Col B -
Col C -
Production Volume, TSCA
mean aggregate volume.
(billions of Ibs.)
public inventory. First figure represents th
95% Confidence Interval is within parentheses
Production Volume, Stanford Chemical Economics Handbook
(1976)
(billions of Ibs.)
Col D -
The % of reporting sites reporting in the P-blank category.
Company reports production but does not disclose production
volume,
12
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CAS #
NAME
(A)
(B)
(C)
(D)
57136
71432
108883
107062
100414
75014
100425
067561
100210
124389
1330207
50000
Col A -
UREA
BENZENE
TOLUENE
ETHYLENE
DICHLORIDE
ETHYLBENZENE
VINYL CHLORIDE
STYRENE
METHANOL
TEREPHTHALIC
ACID
CARBON DIOXIDE
XYLENE
FORMALDEHYDE
Production volume, Chemical
13.53
12.72
11.86
11.82
8.53
7.54
7.48
7.41
7.26
7.07
6.89
6.45
10
(8-10)
10
(10-20)
10
(10-20)
10
(9-20)
7
(5.3-15)
6
(5-7)
5
(3.7-11)
6
(4.2-10)
0.500
(0.201-0.800)
4
(3-4)
10
(8.4-20)
3
(2-7)
1.44xl09 gal
10.66x10 Ibs,
1.14xl09
0.143xl09
8.04xl09
e.iixio9
6.24xl09
1.53xl09
IxlO9
5.62xl09
Engineering News Information in C
14.0%
7.1%
18.7%
21.4%
17.2%
12.5%
21.9%
30.3%
62.5%
24.5%
11.7%
18.0%
& EN
is derived from the International Trade Commission, Bureau of Mines,
Census Bureau & Industry Reports (billions of Ibs.)
Col B - Production Volume, TSCA public inventory. First figure represents the
mean aggregate volume. 95% Confidence Interval is within parentheses
(billions of Ibs.)
Col C - Production Volume, Stanford Chemical Economics Handbook (1976)
(billions of Ibs.)
Col D - The % of reporting sites reporting in the P-blank category.
Company reports production but does not disclose production volume.
13
-------
CAS #
NAME
(A)
(B)
(C)
(D)
764010
75218
107211
106423
98828
7783202
106990
64197
7740448
108952
67461
10043013
110827
Col A -
HYDROCHLORIC
ACID
ETHYLENE
OXIDE
ETHYLENE
GLYCOL
P-XYLENE
CUMENE
AMMONIUM SULFATE
BUTADIENE, (1,3-)
ACETIC ACID
CARBON BLACK
PHENOL
ACETONE
ALUMINUM SULFATE
CYCLOHEXANE
Production volume, Chemical
5.95
5.28
4.60
4.18
4.00
3.94
3.55
3.33
3.33
2.95
2.50
2.46
2.41
7
(4-10)
3
(2-4)
4 3.4xl09
(2-4)
5 3.2xl09
(3.7-11)
4
(2-7)
5
(4-5)
4 3.2xl09
(3-5)
4 0.538xl09
(3-4)
0.7
(0.3-0.8)
2 3.13xl09
(2-3)
1 2.1xl09
(1-2)
2
(1-2)
2
(2-3)
Engineering News Information in C
24.0%
17.6%
24.5%
16.0%
18.0%
22.7%
24.6%
32.5%
26.5%
26.7%
38.2%
30.5%
9.5%
& EN
is derived from the International Trade Commission,, Bureau of Mines,
Census Bureau & Industry Reports (billions of Ibs.)
Col B - Production Volume, TSCA public inventory. First figure represents the
mean aggregate volume. 95% Confidence Interval is within parentheses
(billions of Ibs.)
Col C - Production Volume, Stanford Chemical Economics Handbook (1976)
(billions of Ibs.)
Col D - The % of reporting sites reporting in the P-blank category.
Company reports production but does not. disclose production volume.
14
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CAS I
NAME
(A)
(B)
(O
(D)
7757826
75569
10043524
107131
108054
67630
124049
6834920
7758294
108247
13463677
64175
Col A -
SODIUM SULFATE
PROPYLENE OXIDE
CALCIUM CHLORIDE
ACRYLONITRILE
VINYL ACETATE
ISOPROPYL ALCOHOL
ADIPIC ACID
SODIUM SILICATE
SODIUM TRI-
POLYPHOSPHATE
ACETIC ANHYDRIDE
TITANIUM DIOXIDE
ETHANOL
Production volume, Chemical
2.34
2.25
2.03
2.02
1.98
1.97
1.80
1.55
1.51
1.51
1.48
1.31
4
(3-4)
1 1.87xl09
1
(0-6-1)
0.7 1.64xl09
(0.4-1.1)
1
(.7-1)
0.7 1.72xl09
(0.511-1)
(1-2) 1.5xl09
.1
(0.1-0.2)
2
(1-2)
1
(1-2)
.8
(0.5-1)
1 0.508xl09
(1-2)
Engineering News Information in C
16.3%
37.5%
34.0%
37.0%
20.0%
46.4%
12.5%
13.0%
0%
33.3%
23.4%
27.5%
& EN
is derived from the International Trade Commission, Bureau of Mines,
Census Bureau & Industry Reports (billions of Ibs.)
Col B - Production Volume, TSCA public inventory. First figure represents the
mean aggregate volume. 95% Confidence Interval is within parentheses
(billions of Ibs.)
Col C - Production Volume, Stanford Chemical Economics Handbook (1976)
(billions of Ibs.)
Col D - The % of reporting sites reporting in the P-blank category.
Company reports production but does not disclose production volume.
15
-------
information although certain (confidentiality) constraints
exist. This matter needs further exploration.
The TSCA Inventory production figures were compared to
production figures from the Stanford Research Institutes
(S.R.I.) Chemical Economics Handbook. 62% of the Stanford
figures fell within the 95% confidence interval on the TSCA
inventory. (5% were higher, and 28.5% were lower.) SRI's
figures represent 1976 production. TSCA Inventory
represents 1977 production figures.
16
-------
PART II
-------
C. DISCUSSION OF THE TOP 50
Table 2 lists the C&EN Top 50 chemicals along with their
production volume*. The C&EN's definition of a "chemical" is not
congruent with TSCA's definition. This becomes apparent when the
Section 8(b) Inventory's 50 highest volume products are matched
with the C&EN's list. There is a 50% overlap of the two lists
(i.e., 25 Top 50 chemicals are found in the TSCA inventory's 50
highest volume products). Certain classes of substances are not
considered for purposes of the C&EN listing. Those classes of
substances excluded are: fuels (s.a., hydrogen, methane, and
propane), minerals (e.g., copper, sulfur, and sodium chloride),
and polymers (e.g., stryene-butadiene). To complicate matters
further, the list does include oxygen, nitrogen, ethylene,
calcium chloride, and carbon dioxide (but not carbon monoxide).
The C&EN Top 50 is composed of twenty inorganic and thirty
organic chemicals. The organic chemicals are mostly monomers of
plastics, rubbers or fibers and, to a lesser extent, solvents,
fertilizers, and antifreeze (almost all are intermediates of some
kind). The inorganics run the spectrum of elements, acids,
bases, and salts, both used directly or used as intermediates.
Many of the organics are of recent origin and not naturally found
in the environment (e.g. vinyl chloride, acrylonitrile). This is
not true of the C&EN Top 50 inorganics which are all found in
* C&EN lists their sources as: Bureau of the Census, Bureau of
Mines, International Trade Commission, and C&EN's own estimates.
17
-------
nature in much greater than trace amounts (with the exception of
sodium tripolyphosphate).
A voluminous amount of information is available on the Top 50
chemicals owing to the quantities in which they are produced. As
mentioned in a previous section, one major criterion for
inclusion of a chemical for investigation (by a government agency
or private association) is its potential for exposure (i.e.,
volume). The Top 50 chemicals are, therefore, well studied.
Because of the large quantities of easily accessed information on
the Top 50, it provides an excellent opportunity to gain a better
perspective on the TSCA inventory figures. That these chemicals
are well studied also makes them useful candidates for profile
analysis, since their profiles are replete with information. On
the debit side, it must be acknowledged that large volume
chemicals are not representative of the many families of
chemicals that TSCA is likely to deal with as a general rule,
since they are mostly synthetic intermediates. Chemicals* with
other uses* (i.e., plasticizers, insulators, etc.,) will be
profiled in the future in order to "fine tune" the profile and
analysis procedure on other chemicals typical of OPTS concern.
* And therefore other physical-chemical properties, and by
extension risks.
18
-------
D. GENERAL ANALYSIS
Since all of the organics in the Top 50 have oil/gas feedstocks,
the largest factor which will affect the future of the organic
chemical industry will be increased oil/gas prices and the loss
of the competitive advantage the industry has enjoyed because of
artificially low U.S. petroleum prices. Eventual deregulation
will hit the organic chemical industry harder than most. Not
only is energy needed for normal production, maintenance, etc,
but the feedstocks for most products are directly derived from,
and in many cases, directly usable as fuel. [Figure 2
illustrates the dependence of the industry on oil and gas for
feedstock.] This state of affairs from an economical and
engineering viewpoint provides the Agency with another method of
prioritizing chemicals for future analyses. The expected rise in
the cost of oil and gas should overwhelm most other economic
factors. Based on this, it is expected that chemicals meeting
the following specifications will undergo either shifts in
market-share or be subject to process change:
1) Chemicals for which alternative feedstocks are available.
All organics in the Top 50 presently are dependent upon petroleum
or natural gas for feedstocks. Presently natural gas is both
cheaper and more abundant. Its market condition is also more
stable since most of its supply is domestic. Consequently,
natural gas liquids have been substituted as much as possible for
oil-based naphtha as feedstock. In addition, this shift is also
19
-------
20
-------
occurring for natural gas-based organics (e.g., a shift from
ethylene to methanol as a feedstock for acetic acid).
Figure 3 illustrates how Kodak intends to use coal to produce
three Top 50 organics*. While coal gasification is presently
more expensive than oil or gas production, it does not present
the same availability problems, and as oil/gas prices increase,
it will become more competitive. An extension of this point is
the use of alternate processes to circumvent the problem of
feedstock availability. This can be illustrated using ethylene
glycol.
Presently, almost all ethylene glycol is produced by the
oxidation of ethylene (to ethylene oxide) and subsequent
hydration to the diol. Only 60% of the oxide is used for the
production of the glycol. This is because the sale of nonglycol
derivatives is more profitable, meaning that the key factor in
glycol production, other than demand, is oxide production, not
glycol capacity. The dependence on the oxide was predicted to
change with the recent addition of Oxirane into the glycol
market. A new 800 million Ib. capacity plant for Oxirane
Chemicals recently came on-stream which uses a new process
(liquid-phase acetoxylation of ethylene) to convert ethylene
directly to ethylene glycol without going through the ethylene
oxide intermediate. This plant was supposed to slow down the
demand for ethylene oxide, but it has recently shut down due to
* C & E News, January 14, 1980
21
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corrosion problems. Other manufacturers are currently pushed to
capacity in order to meet strong demand and the loss of the
Oxirane plant has increased the problem.
2) Chemicals for which more than one type of petroleum feedstock
is needed. These will be proportionately affected and more
susceptible to feedstock availability fluctuations. An example
of this is styrene-butadiene rubber (SBR, Figure 2), which is
made from benzene, ethylene, and butadiene: feedstocks derived
from different energy sources. Ethylene is primarily produced
from the cracking of natural gas, while benzene and butadiene
primarily from petroleum fractions (benzene from the BTX
reformate and butadiene from cracking).
3) Chemicals which do not have petroleum/natural gas feedstocks
or which use a petroleum product not directly usable as fuel.
Furfural (an intermediate in the production of furan and
tetrahydrofuran compounds) made fron agricultural residues s.a.
corncobs and cornstalks is an example of the former, formaldehyde
and its subsequents is an example of the latter (Figure 2).
Formaldehyde and urea are manufactured mainly from carbon dioxide
which is petroleum-derived but carbon dioxide is a non-fuel
byproduct, i.e. it does not compete as a fuel.
This point can be extended to chemicals that are made fron
petroleum feedstocks not in heavy demand (e.g. petroleum
t
residuals versus distillates).
23
-------
Two final observations can be made. The energy crisis is causing
chemical companies to integrate backwards, i.e. towards
feedstocks rather than toward retailing. This is done to ensure
adequate supplies. This may have the effect of forcing out the
smaller manufacturer (except those producing speciality
chemicals) and favor processes which show greater economies of
scale.
Lastly, all the synthetics produced from organic monomers in the
Top 50 replace natural products; these natural products may
become more competitive as the cost of synthetics rise. Also,
many plastics compete with each other while others, because of
unique properties, have no other synthetic competitors (e.g.
styrene-butadiene rubber*). The latter may have a less elastic
demand and will therefore retain its place in the market.
Several other general observations on the top 50 are manifest
from manipulation of Inventory data (see Appendix B for
illustrative histograms):
The inorganic chemicals in the Top 50 are manufactured throughout
the ten regions. Sulfuric acid is produced in 42 states. This
is not the case for the production of the organic chemicals in
the Top 50. Some, like formaldehyde and urea, are manufactured
throughout the country, while others such as vinyl chloride
*As claimed by the manufacturer.
24
-------
(region 6) and terephathalic acid (region 4) are produced almost
entirely in one region. Benzene and ethylene, though produced
throughout the U.S. (except region one for ethylene), are mainly
concentrated in region six and to a lesser extent region two.
Sulfuric acid is produced in the most states (42); propylene
oxide is produced in the least number of states (4).
25
-------
PART III
-------
E. SAMPLE PROFILE ANALYSIS
This section will attempt to demonstrate ways in which the
available data/information can be analyzed for decision-making
purposes.
1. Cumene Profile
a) Commercial Use; Cumene is a high volume chemical, ranked
thirtieth (4.00 billion Ib.) according to C&EN's Top 50 list. It
is produced at 22 manufacturing sites* with 32% of the sites and
52% of the total production volume reporting in the one hundred
million to five hundred million (PI)** range. There are 9 cumene
producing sites in Texas, 3 producing sites in Illinois,
Pennsylvania, and New York. Curaene is produced in only 10 of the
50 states, but in 6 of the 10 Federal regions.
It is commercially produced from the reaction of benzene and
propene over an appropriate catalyst. It is used primarily for
the production of phenol and acetone by hydroperoxidation. It is
a component in aviation fuels and a catalyst for acrylic and
polyester-type resins.
* Only includes sites reporting non-confidential figures for
1977.
**
8(b) Inventory.
27
-------
b) Federal Profile and Analysis; Cumerie has undergone ITC
Phase I and Phase II evaluation. In addition, an OSHA TLV
(threshold limit value) and standard exist. The data show that
there is some evidence of teratogenicity (though not conclusive)
and, possibly, carcinogenicity. Except for ITC analysis, cumene
has essentially undergone no regulatory investigation for
oncogenic activity, despite the structural similarity it shares
with benzene, toluene, xylene, and ethylbenzene. The high
production volume has led to investigation of the chemical by the
EPA Office of Water Planning and Standards. Given the broad base
of the spill regulation candidates (under Sec. 311 of the Clean
Water Act) (see Figure 1) and the breadth of the investigation
(by that office), it is surmised that cumene does not present an
important aquatic risk* since it is not listed under either
source.
* Cumene is a very high volume chemical, often transported. Its
absence on the Sec. 311, CWA list means that there have been no
serious accidents (s.a., fish kills) resulting from its
transport. It apparently does not meet the Sec. 311 aquatic
toxicity cut-off since it was surely in the initial toxicity 311
candidate pool. This suggests it is of low aquatic toxicity.
28
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Table 3
CUMENE PROFILE
CAS#: 98-82-8
Inventory Volume: 4.0 billion Ib
CHEMTRAX:
000711 - Cunene
ITC* Phase I: NO. Exposed: 000.016
ITC Phase I: Exposure Frequency: 000.049
ITC Phase I: Exposure Intensity: 000.016
ITC Phase I: Penetrability: 000.166
ITC Phase I: Quantity Released: 000.166
ITC Phase I: Persistence: 000.033
ITC Phase II: Carcinogenicity: -01.000
ITC Phase II: Mutagenicity: -01.000
ITC Phase II: Teratogenicity: 001.000
ITC Phase II: Acute Toxicity: 001.000
ITC Phase II: Other Toxic Effects: -00.930
ITC Phase II: Ecological Effects: 000.670
ITC Phase II: Bioaccumulation: -01.000
* Generally, for ITC Phase I and Phase II, the higher the score,
the more pronounced the effect. For Phase II, the scores range
from -3.0 to 3.0. Positive scores denote weak (low number) to
strong (high number) evidence for the effect, while negative
scores denote weak (low number) to strong (high number) suspicion
of the effect (based on structure/activity, etc.) A zero score
indicates negative results were found when tested.
29
-------
OTS Mutagenicity Tested Chemicals: No
CAG Chemicals: No
IARC Monographs: No
NAS Report Availability: No
NTP Executive Summary: No
OSHA TLV: Yes
OSHA Standards: Yes
Water Pollution Control Federation: No
AD Pre-Chip: Source: Interagency Testing Committee Scores
AD Pre-Chip: Disposition:
TSCA Sec. 8e Actions: No
ITC Testing Recommendations: No
Data Sources:
ITC Master File
ITC Phase I Score File
ITC Phase II Score File
ITCPhase III Score File
OSHA TLV
OSHA Standards
A D Pre-CHIP Screenings
Preliminary List Chemicals
Highest Production Volume Chemicals
30
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2. Acrylonitrile Profile
a. Commercial Use; Acrylonitrile is a high volume chemical,
ranked forty-second (2.02 billion pounds) according to the C&EN
survey. According to the Inventory, acrylonitrile was produced
at 8 sites in 1977, with three of these sites claiming
confidential volume figures. Two additional sites reported no
1977 production. Discrepancies became apparent when the number
of sites per state/region were examined. There were nine sites
(in total) within the ten regions and within the 50 states. This
indicates that one manufacturer (or importer) claimed its name
and location confidential, but not their production volume.
Acrylonitrile is a flammable liquid with a boiling point of 77°C
(1 atmosphere) and a vapor pressure of 80 mm (20°C). It is
commercially produced by the catalytic oxidation of propene and
ammonia over a catalyst. It is used primarily in the production
of acrylic and modacrylic fibers. It is also used in
acrylonitrile-butadiene-styrene (ABS) and styrene-acrylonitrile
resins (SAN).
b) Federal Profile and Analysis: Acrylonitrile has
undergone ITC Phase I and Phase III evaluation. There are both
Federal air (OSHA and EPA) and water (EPA) standards (Water
Programs 65 Chemicals and Sec. 311) promulgated and being
considered for its control, as well as product standards
(CPSC). FDA has banned the use of acrylonitrile in plastic
31
-------
beverage containers. From the physical/chemical properties,
acrylonitrile would be expected to be found in both the
hydrosphere and atmosphere and to transport easily into the air
from water. (Acrylonitrile has a vapor pressure of 100 torr
(20°C), diffuses through air quickly and is soluble to 7% in
water at 20°C.) Given its high volume production, widespread use
and widespread exposure (i.e. via entrained monomers) could be
reasonably expected, barring easy decomposition. As to the
sister element of exposure in the risk equation (i.e. effect),
acrylonitrile is presently being investigated by Cancer
Assessment Group, OPTS, and National Toxicological Program.
32
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PART IV
-------
F. Sample Analysis Using Physical/Chemical Properties of A
Homologous Series (Benzene, Toluene/ Ethylbenzene, and Cumene)
There are several ab initio methods to analyze or project
potential environmental exposure of a chemical for which there is
minimal or no empirical exposure information. Methods presently
being employed include: (1) the structural analogue approach
(chemicals with similar or identical structural elements may
"behave" in a similar manner) and (2) ranking schemes in which
known properties of the chemical are assigned weighted values and
these values are applied to an algorithm, and the chemical ranked
accordingly.
An alternative method of forecasting potential environmental
exposure is by categorizing according to similarities over a wide
range of physical/chemical (p/c) properties. (This differs from
*
present methods which use p/c properties in weighted ranking
schemes in that it categorizes chemicals into groups, rather than
assigning values or prioritizing them.) Physical/chemical
properties are quantitative measures of how chemicals behave
under standardized conditions. These conditions are often
analogous to environmental conditions. By searching available
33
-------
data bases for chemicals with a "close fit", p/c property
profile, to the compound of interest, a list of chemicals would
emerge which:
a) Are likely to "behave" the same as the compound of
interest relative to transport through the environment,
lifetime, etc.
b) Are likely to have some of the same uses as the compound
of interest (p/c properties often define potential uses).
The lists could then be scanned for chemicals with either high
production volume, or widely dispersive* use. The presence (or
absence) of these p/c "doppelganger" chemiccils in the monitoring
literature (or data bases, s.a., WATERDROP** and AIRDROP***)
would be suggestive of the potential environmental dispersion of
chemical of interest. In this way, potential exposure, could be
estimated.
Obviously, this type of analysis is not entirely relevant to the
Top 50, since the Top 50 chemicals have been well studied
empirically. However, there is a series of analogs within the
*i.e., released to the environment as a function of use such as a
detergent.
**Component of CIS. Distribution Registry of Organic Pollutants
(in water).
***Distribution Registry of Organic Pollutants (in air). Not yet
on-line (CIS).
34
-------
Top Fifty which are illustrative of how this process works;
Benzene, toluene, ethylbenzene and curaene are a homologous
aromatic series, each differing by the addition of one alkyl
carbon. Table 4 lists the p/c properties for this series. These
properties highlight the following trends.
Given the same production and use circumstances* the following
would be predicted:
Likelihood of air exposure from the series analogs decreases
from benzene to cumene. (Vapor pressure decreases and
molecular weight increases in this direction.)
Likelihood of water exposure from the series analogs
decreases from benzene to cumene. (Water solubility**
decreases even though dipole moment increases in this
direction.)
These trends are further supported by the fact that the
autoignition temperature decreases from benzene to cumene (which
acts as a crude indicator of potential for decomposition). Also
the vapor densities are well above unity, and in the same range,
* Production volumes are all similar as are types of uses
(solvents or intermediates)
**Entropy effect from flickering water cluster overrides enthalpy
effect from solvation.
35
-------
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and the acute toxicities are similar so these two properties will
exert no relative effect on the predicted trends.
If the information profile is analyzed in terms of these
predictions, the following is manifest:
1) As a first estimate, it becomes apparent from the ranking
of these Top 50 chemicals relative to list membership
(benzene on 27 CHEMTRAX lists, toluene-26 lists,
ethylbenzene-19 lists, cumene-8 lists), that the amount of
"interest" elicited from regulatory and other groups
parallels the projected exposure trends.
2) Benzene, toluene, and ethylbenzene are on the water
programs list of 65 chemicals*, while cumene is not. Also,
cumene is not included in Section 311, while the others
are. This parallels the predicted sequence.
Again, it must be stressed that the above only illustrates how
these p/c trends are harbingers of exposure. Typical future
exercises would involve extensive searches for the p/c (and, if
possible, use) doppelganger of the compound of interest and a
search for empirical exposure data.
*List of 65/129 chemicals and chemical categories that the Office
of Water Planning and Standards is required to address in the
consent decree (NRDC v. Costle).
37
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APPENDIX A
EVALUATION OF INFORMATION SOURCES
The purpose of this Appendix is to evaluate the various
information sources mentioned in this report for the purpose of
pinpointing the biases inherent in each source. The information
sources are examined in terms of the procedures used for (1)
targetting a chemical for consideration and (2) the criteria used
for setting priorities.
38
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ITC Phase I and Phase II Evaluation; The ITC initial list
was derived from other lists of prioritized potentially hazardous
substances developed by other agencies or organizations. Phase I
evaluates a substance in terms of its potential for human
exposure and environmental release cohite. Phase II examines its
potential for adverse human and/or environmental effects.
Two points need to be nade in connection with the
interpretation of this information. First of all, chemicals that
have not appeared on other lists, those not in commercial
production or those covered by other regulations such as drugs,
food additives, and pesticides will not have undergone Phase I
evaluations. In addition, substances where use-information was
unavailable will also not have undergone Phase I evaluation,
though the committee will attempt to ascertain the missing
details.
The second pitfall has to do with the elimination from
consideration for Phase II evaluation of certain substances based
on professional judgement. Substances that are (1) currently
under regulation or considered for regulation, such as benzene
and vinyl chloride, (2) reasonably well characterized hazards,
such as mercury, (3) (essentially inert materials, such as
polymers, and (4) natural products that would be difficult to
characterize, such as wood or gasoline, would be dropped from
Phase II evaluation.
39
-------
In general, chemicals that have never been looked at will not
have undergone Phase I evaluation while substances that are
thought of as inert and those that are well-characterized will
have undergone Phase I evaluation but not Phase II.
ITC Phase III, ITC Phase IV; These batteries of assigned
tests are primarily updates of ITC Phase I and Phase II. First a
Phase III exposure analysis is done and with the results the
Phase IV biologic tests are performed. The chemicals studied
come primarily from the ITC Master list. Chemicals are chosen
for study by the ITC members. Members have the option to
nominate new substances, not on the Master list, to receive Phase
III and Phase IV testing.
Cancer Assessment Group Chemicals; The Cancer Assessment
Group (CAG) assesses chemicals for the purpose of providing a
judgement concerning the weight of evidence that an agent is a
potential human carcinogen and if so, how great an impact is it
likely to have on public health. Substances are recommended to
CAG for assessment by the various program offices. Normally, the
program offices use potential for exposure, i.e. volume, as the
main criteria for recommendation. Once a recommendation is made,
the chemical is assessed using information available in the open
literature. Frequently, the IARC monographs serve as a guide
into the literature on carcinogenicity. Available data are
reviewed not only in terms of the actual results but also on the
quality of the evidence.
40
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Three types of evidence are used to identify substances that
may pose a carcinogenic hazard. They are: (1) epidemiological
evidence, (2) long-term bioassays on animals, and (3) suggestive
evidence from structure-activity studies or from short-term or
other tests known to correlate with carcinogenic activity.
Normally, if a well designed epidemiology study shows a clear
hazard, the substance is considered a CAG carcinogen. In the
absence of epidemiological results, a substance may be classified
as a potential human carcinogen on the basis of animal studies.
A substance is classified as a suggestive carcinogen on the basis
of structure or a positive Ames test when no other information is
available.
OSHA TLV* and OSHA Standards; The Occupational Safety and
Health Act of 1970 allowed OSHA to set standards by consensus for
the first two years. This means a rulemaking process was not
required to put any standard either public or private into law
prior to 1972.
The OSHA TLVs, the recommended upper limit (ceiling) or time-
weighed average concentration of a substance to which most
workers can be exposed without adverse effect were adopted from
the American Council of Government Industrial Hygenists
(ACGIH). These TLVs were 1968 values. After 1972 a formal
* These were modified to mean permitted exposure limits as
opposed to threshold level values.
41
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rulemaking process was necessary for making changes or additions,
i.e. setting standards.
A chemical becomes a candidate for consideration by one of
three mechanisms: (1) results are recommendations from NIOSH
(criteria document) (2) petition by an employer or representative
of an employee/ and (3) findings that the chemical in question is
a carcinogen (by NIOSH, GAG, NCI, IARC, etc.)
This .list is prioritized by evaluating the chemical in terras
of toxicity, worker exposure, and the feasibility of implementing
the regulation. (The OSHA carcinogen program has just undergone
extensive changes.)
This list is biased towards chemicals that are highly toxic
and/or carcinogenic and to which workers are exposed.
NIOSH Criteria Documents; NIOSH's initial list of substances
is derived from: recommendations by government agencies and
trade associations, the open literature, and the presence of a
substance on a "list". The criteria used for prioritizing these
substances are: worker exposure, volume, and toxicity. Criteria
documents are written for the highest priority chemicals. The
open literature is evaluated and from that a standard is
recommended, though it is not binding. NIOSH's function is
currently undergoing change.
42
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Water Section 311 Chemicals; Section 311 of the Clean Water
Act prohibits the discharge of hazardous chemicals into the
navigable and coastal-shore waters of the U.S. The initial list
contained all substances in commerce. A substance was eliminated
from consideration if (1) there was no available date on its LC50
and (2) professional judgements indicated that the chemical was
not of concern.
The remaining substances underwent a two phase selection
process. The first phase consisted of evaluating substances in
terms of their aquatic toxicity (96 hr. LC50 500 mg/1). Those
substances meeting this criteria were deemed hazardous if it (1)
had a spill history, (2) had a production volume of greater than
one billion pounds and (3) was used primarily as a pesticide
(even if it was produced in less than 1 billion Ib.
quantities). Substances produced in less than 1 billion Ib.
quantities for which the use was unknown or limited to research,
medicinals, food additives, or analytical regents, were not
considered. All other candidate substances not explicitly
included in the Phase 2 criteria were judged in terms of their
selling price. A candidate substance was eliminated from
consideration if it had a high selling price. This was done to
ensure that materials of relatively low market price and high
toxicity (met toxicological selection criteria) were given
priority (i.e., deemed hazardous).
43
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Certain biases are apparent in this list. Chemicals not in
commerical production and those without a 96 hr. LC50 in the open
literature were eliminated from consideration along with those
eliminated due to professional judgement. Those chemicals
produced in less than one billion pound quantities for which no
use was known were also systematically eliminated. Of greater
concern was the use of market price as a criteria for judging
chemicals produced in less than one billion pound quantities.
Substances that met toxicological criteria were systematically
eliminated if the selling price was high.
International Agency for Research on Cancer (IARC)
Monographs; The IARC monographs provide critical reviews of data
on carcinogenicity of groups of chemicals for which human
exposure has been demonstrated. Besides evaluating the data in
terms of human risk, areas in which additional research is needed
are indicated.
Two main criteria are used in the selection of chemicals:
(1) evidence of human exposure and (2) experimental evidence of
carcinogenicity and/or evidence or suspicion of risk to humans.
Inclusion in the monographs does not imply that a chemical is
carcinogenic, only that it has been examined. On the other hand,
absence does not indicate non-hazard.
NCI BioAssays; NCI uses as an initial data source (input)
all substances in commerce. For the purpose of setting
44
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priorities, all these substances are evaluated according to the
following criteria: (1) production volume, (2) distribution and
use, (3) structural relationship to other substances known to be
toxic, (4) number and kinds of people exposed, (5) physiochemical
properties, and (6) legislative history/status. Chemicals are
picked for testing by a chemical selection workgroup using
profess ion-judgement and federal agency recommendations. Certain
substances are considered high priority for testing purposes due
to their use and exposure such as: Pharmaceuticals, food
additives, pesticides, and household products. Due to the high
cost and lengthy time span required for animal bioassays, only
the highest priority chemicals can be tested.
Chemical Industry Institute of Technology (CUT) ; CUT uses
for their initial data source all chemicals in commerce. For the
purpose of setting priorities the chemicals are evaluated
according to the following criteria: (1) commodity volume (high
volume and several manufacturers), (2) pattern of distribution,
(3) human exposure, (4) toxicological suspicion, (5) public
interest, and (6) commercial significance (the benefits
associated with the substance and the ease to which it could be
replaced, i.e. cost).
One of the biases inherent in the CUT list is that
chemicals produced by only one manufacturer are eliminated from
consideration. The other is that the benefit vs. risk of a
45
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chemical is a value-judgement reflecting the mandate of the
organization.
AD Pre-Chip Report; Chemicals evaluated by the Chemical
Hazard Identification Branch came from a variety of sources.
Examples of the sources include government research reports,
structure activity analysis, chemical technology reviews, general
literature scans and an original list of 15 chemicals designated
by the Administrator. A document, describing this process is in
draft in the Chemical Hazard Identification Branch. Chemicals
being considered for Chip analysis are reviewed by the Chemical
Hazard Information Branch. Professional judgement is used to
decide which chemicals will go through the Chip evaluation.
46
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APPENDIX B
ILLUSTRATIVE HISTOGRMS
This section contains illustrative histograms of geographic and
volume distributions for selected chemicals.
47
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