800R88100
                          DC 90440
                                     May 1988
                                     SCD# 17
    Wittr
    INTERIM SEDIMENT CRITERIA VALUES FOR
NONPOL AR HYDROPHOBIC ORGANIC CONTAMINANTS

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          INTERIM SEDIMENT CRITERIA VALUES FOR NONPOLAR HYDROPHOBIC
                              ORGANIC COMPOUNDS
INTRODUCTION
     Toxic contaminants in the bottom sediments of lakes,  rivers  and  coastal
waters can degrade the environment.  Available data indicate many locations
where existing sediment contaminant concentrations are now causing significant
adverse environmental effects on aquatic life, even when water column
contaminant concentrations comply with established water quality  criteria
(Malins et al. I960, 1982).  Since 1985, the Criteria and Standards  Division
of EPA has been pursuing the Equilibrium Partitioning (EP) approach  for
estimating sediment quality criteria for nonpolar and metal contaminants.  .In
anticipation of favorable review of the approach by EPA's Science Advisory"
Board, interim sediment criteria values based on the EP approach  for selected
nonpolar, hydrophobic organic compounds were developed.  These interim criteria
values can be used to evaluate the appropriate applications of sediment criteria
in existing regulatory programs.  This report describes how the interim numbers
were developed and briefly how the criteria values can be used to evaluate
the extent of sediment contamination.  Preparation of this report has resulted
in a great deal of discussion regarding choice of partition coefficients and
methods for determining the uncertainty in the interim criteria values.
Therefore, it is very likely that  the  final values that EPA will recommend
will differ from these values although  not substantially.  Any user  of these
numbers should be aware that these numbers are indeed  interim and not  final
criteria values.
     The main part of this report  describes the  development  of interim criteria
values for nonpolar  organic contaminants  for  which chronic  water quality

                                       1

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criteria have been generated.   In Appendix E of the report,  additional  interim
criteria for selected PAHs are given.

EQUILIBRIUM PARTITIONING APPROACH
     Before describing how the interim criteria were estimated,  the  technical
approach that forms the basis for the sediment criteria development  effort
will be discussed.  The approach that is being pursued by the Criteria and
Standards Division for establishing sediment quality criteria, on the
recommendation of participants in the technical workshops and steering
committees, is the EP approach (Neff 1985, Cowan 1986, Cowan 1987).   The EP
approach is based on two interrelated assumptions.  First, that the interstitial
water concentration of the contaminant is controlled by partitioning between
the sediment and the water at contaminant concentrations well below saturation
in both phases.  Thus, the partitioning can be calculated from the quantity
of the sorbent(s) on the sediment and the appropriate sorption coefficient(s).
For nonpolar organic contaminants, the primary sorbent is the organic carbon
on the sediment; therefore, the  partition coefficient is called the organic
carbon normalized partition coefficient,  KOC<  Second, the toxicity and
accumulation of the contaminant  by benthic  organisms  is correlated to the
interstitial, or pore water concentration and  not  directly to the total
concentration of the contaminant on the  sediment.
     When  the EP  approach  is  used to  estimate  sediment quality  criteria, chronic
water  quality criteria  (WQC)  are used to establish the  "no-effect"  concentration,
in the interstitial  water.   Chronic water quality criteria  are  used to  protect
benthic  organisms  from  effects  due to their long-term exposure  to low ambient
concentrations  in  the  sediment.   The  use of WQC assumes  that the sensitivities-

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of water column and benthic species to a compound are similar.   This  assumption
is being evaluated.  This interstitial water concentration (Cw)  is  then  used
with the partition coefficients (KQ(.)  and the following equation
              Csed * *oc
to calculate the concentration of the contaminant on the sediment (C  .,)  that
                                                                    sed
at equilibrium will result in this interstitial water concentration.   This
concentration on the sediment will be the numerical criteria value (SQC).
For compounds when, chronic water quality criteria are not available, the EP
approach can still be useful.  For example, using upper-bounds effects
concentrations will give comparable (i.e, upper-bounds effects) sediment
concentrations.  The interpretation of such sediment values is analogous to
the interpretations of the comparable water column values used in their
derivation.

DEVELOPMENT OF INTERIM NUMBERS
     To estimate interim sediment criteria values, two sets of data are needed
for each compound for which criteria values are required.  These data are the
water quality criteria and the partition coefficients.

     WATER QUALITY CRITERIA VALUES
     Water Quality Criteria  (WQC) concentrations are available for  17 nonpolar
organic chemicals  (Hansen 1987).  The criteria values are summarized  in  Table 1
The procedures for deriving these criteria are described  in Appendix  A.  The
WQC concentrations consist of the Criteria Maximum  Concentration  (CMC) and

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the Criteria Continuous Concentration (CCC).   The CMC is  not  applicable  for
derivation of SQC concentrations because it  protects  aquatic  life  from acutely
lethal effects of a chemical.  The CCC is the lower of the Final Chronic Value
(FCV), the concentration protecting aquatic  life from chronic toxicity,  and
the Final Residue Value (FRV), the concentration protecting uses of aquatic
life.  These uses include marketability of aquatic life based on FDA or  other
action levels or consumption of aquatic life by wildlife.  The CCC is the
appropriate value to use in deriving SQC because it protects  aquatic life
from  effects due to long-term exposure to contaminated sediments.   Both  the
FCV and FRV are presented in Table 1.
      Important limitations of Table  1 should be mentioned.   First, the WQC
concentrations for acenaphthene,  aniline, diethylhexylphthalate, methyl-
parathion, phenanthrene, and  1,2,4-trichlorobenzene must  be  used with caution
                                                                     •
because they are preliminary values  until criteria documents have  been  peer
reviewed  and accepted.  Second, the  PCB  criteria  is  based on the FDA action
level of  5 mg/kg and bioaccumulation factors measured  in  th> laboratory.
Since 1980 when this criteria was developed, the  FDA  action  level  has been
changed to 2 mg/kg.  Furthermore,  the residue  values  do  not  account  for
bioconcentration in the food  chain which results  in  bioaccumulation  factors
for  fish  at  least  10 times higher than  those measured in  the laboratory.
This  bioconcentration  has been  shown to be  important  for DDT and  PCB.

      PARTITION COEFFICIENTS
      For  estimating the interim sediment quality criteria values  presented
here, it  is  assumed that  the sediment organic carbon partition coefficient,

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K  ,  can be accurately calculated from the octanol-water partition  coefficient,
K  ,  using the following equation (DiToro 1985):
 ow
      Log10(Koc) » 0.00028 + 0.983*LoglO(KQw)                              (2)

The K   values used in the regression analysis  were carefully  screened  to
remove data for experiments that were conducted at high particle concentrations
and to ensure that only nonpolar organic compounds were included.  This
screening is important because particle interactions at high particle
concentrations can ,-esult in errors in the K   values (DiToro 1985).  This
relationship is chosen to calculate K   values rather than using tabulated
                                     oc
Koc values because KQw values have been determined by more researchers and
the procedure for determining K   values is simpler than that used for
                               ow
determining K   values because interferences caused by dissolved organic carbon
and particle effects do not have to be considered or accounted for in the
experimental design and data analysis.
     Because K   is used to estimate K   , and ultimately the  interim sediment
              OW                      OC
quality criteria, it is important that both an estimate of the mean K   and a
quantification of its uncertainty be determined.  To provide  a preliminary
estimate of the K   values and their uncertainty, for each compound in Table 1.
the following alternative methods were used.
  •  Review of all measured values and calculation of the geometric mean and
     standard deviation of the mean  from the data
  •  Determine recommended value from Leo-Hanch database
  •  Estimate log K   from correlations with aqueous solubility
  •  Estimate log K   from structure-activity  relationships.
                   OW

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The results of the four methods are presented in Table 2.   The  estimates  derived
from the four methods compared for overall  consistency.
     The review of all measured values was  conducted using the  database
developed by Envirosphere for the report by Pavlou et al.  (1987).   Because
this database has been updated since that report was prepared the  values  in
Table 2 may differ slightly from those presented in that report.   The
recommended value for the log KQw from the Leo and Hanch Log P  Database (Leo
1984) was also tabulated for comparison.
     The methods used for estimating the log KQw values from the solubility
and from the chemical structure of the compound are outlined in Appendices  B
and C, respectively.  Estimates of KQW based on aqueous solubility, which
were corrected for solids melting point  (Bowman and Sans  1983), were calculated
f»om solubility and melting point data reported in the Arizona Database of
Aqueous Solubility (Yalkowsky et al.  1987).  The  log mean  K    for  solubilities
measured in the range of 15 to 25°C  is reported in Table  2.
     PCB Aroclor KQW  values reported  in  the  "measured" column  in Table 2 were
calculated using the  median of the  log mean  K   values for the homologs and
                                             ow
the Aroclor homolog composition  as  illustrated  in Appendix D.  Log mean  K
                                                                         OW
values for the homologs were  compiled from six  sources  (Rapaport  and Eisenrich
1984, Rapaport and Eisenrich  1985,  Shiu  and  MacKay 1986,  Woodburn  et al. 1984,
Miller et  al.  1984, Chiou  et  al.  1977)  and the  median of  the reported values
determined.   The Aroclor homolog composition was  taken  from Verschueren  (1983).
     The K    values  in  Table  2 for the four methods do in general  agree;
however, for  some compounds  the  values range over several orders  of  magnitude.
For these  compounds,  the wide range in uncertainty,  the disagreement between
the recommended value of Leo-Hanch and the geometric mean of  all  reported

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values, or lack of confirmatory data makes it difficult to chose  a  definitive
log KQw value.  Based on the review of all the data,  log K   values for  11  of
the 17 nonpolar compounds,  for which there are WQC,  are considered  acceptable
at this time and are use<3 to calculate interim criteria values.   Further review
is ongoing to determine the most acceptable mean and uncertainty  values  to
represent the Kx  values for these compounds.  The accepted mean, standard
               0"
deviation (S.D.), and the 95% confidence intervals for the log K    value; and
                                                               WWf
the mean, S.D., and 95V confidence intervals for the log K   value  for each
of the 11 compounds are presented in Table 3.  The 95% confidence intervals
for the K   values were calculated assuming a t statistic of 1.96,  which is
the value for large sample size, rather than the statistic for the  specific
sample size used to estimate the mean and S.D. for the compound.   The mean
log K   values in this table were estimated using Equation (2) and  the mean
log K   value.  The S.D. of the log K   value was estimated using the following
     ow                              oc
equation:
     S.D. - y7 (S.D. of log Knjz + (0.3)2
                            OW
where 0.3 represents the standard error due to the regression relationship.
This estimate of the standard error of the regression is large because the
least squares regression method assumes that all uncertainty is in the log
K   value.  As part of the ongoing review, the most appropriate methods for
estimating the mean and S.D. of the log KQw values are being examined.  Also,
alternative regression methods will be used to determine the most appropriate
value for the standard error due to the regression.  As a  result of this  review,
the final log K    values and the final criteria values may change slightly
               OW
from those presented in this report.

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INTERIM SEDIMENT QUALITY CRITERIA
     Table 4 summarizes the interim sediment  criteria  values  calculated  using
Equations (1) and (2) and the FCV and FRV criteria,  respectively,  for  freshwater
(Table 1) as the basis of the interim criteria.   Table 5 summarizes  the  criteria-
values using FCV and FRV criteria,  respectively,  for saltwater (Table  1).
When both FCV and FRV values are available for a compound,  the FCV
concentrations should only be used to calculate SQC when they are lower  than
the corresponding FRV concentrations.  However,  SQC values  derived from  both
FCV and FRV values are presented to permit the user to determine what  end use
is being protected for.
     Estimates of the SQCs are shown for the mean and 95% confidence interval
of the log KQC values.  The confidence interval is reported to illustrate the
uncertainty in the interim criteria values and to permit the user to estimate
the likelihood that the sediment does or does not exceed the criteria value.
The confidence  interval represents the range within which with 95% certainty
the sediment criteria value will fall.  The  lower value of the confidence
interval represents  the concentration which with 97.5% certainty will result
in protection from chronic effects or of uses depending on the WQC  value used
in the SQC derivation.  Any contaminant  in a  sediment at concentrations  less
than this value  would not  be  of  concern; however, the sediment can  not  be
considered  "safe" because  the sediment may contain  other contaminants above
safe levels  but for  which  criteria do not exist.  The upper  value of  the
confidence  interval  represents the concentration  which  with  97.5% certainty
will result  in  hazardous  long-term impacts  on the benthic  fauna.  Thus, any
sediments with  concentrations above  this level  are considered hazardous.
Concentrations  within the  confidence intervals can be considered either "safe"

                                       8

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or hazardous with respect to that compound with  certainties  between  2.5 and
97.5%.

APPLICATION OF INTERIM NUMBERS
     To determine if the sediment concentration  of a nonpolar contaminant
exceeds the sediment criteria values,  the concentration of the contaminant
and the organic carbon content of the sediment must both be known.   The
analytical methodologies for measuring the concentration of nonpolar organic
compounds and the organic carbon content in sediments are described in Cowan
and Riley (1987).   Because the sediment criteria values are presented as
normalized to organic carbon content (i.e., presented on a per organic carbon
weight basis), the normalized sediment concentrations of the contaminants
must be calculated.  These normalized concentrations can then be directly
compared with the interim values in Tables 4 and 5.  Alternatively, the sediment
criteria values could be multiplied by the lowest organic carbon content and
the total concentrations compared with these criteria values.  To facilitate
this second type of comparison, Tables 6 and 7 contain the sediment criteria
values for specific organic carbon contents of 1 and 10% for fresh and
saltwater, respectively.  These organic carbon contents represent the average
range over which the EP approach has been examined  (Karickhoff 1984, DiToro
1985).

SAMPLE CALCULATION
     To  illustrate the use of the  interim  sediment  criteria  values, an example
calculation is presented.

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     For example,  consider a site where  previous  analyses have  indicated that
DOT is present in  the freshwater sediments  at  a concentration of 0.1 mg/kg of
sediment and that  the organic carbon  (fQC)  content  is  2%  or  0.02 kg of C/kg
of sediment.  To calculate the normalized  sediment  concentration in terms of
organic carbon content, the formula is as  follows:
     Normalized Concentration « Sediment Concentration/^
For this specific example,
  Concentration (mg/kg C) - (0.1 mg/kg)/(0.02  kg  C/kg)
                            » 5 mg/kg C
Comparing this value to the values in Table 4, the normalized concentration
exceeds the criteria values based on the FRV for freshwater.
     Alternatively, the criteria value in Table 4 could be multiplied by the
organic carbon content of the sediment to calculate the criteria value for a
specific organic carbon content.  The formula is as follows:
     Sediment Concentration - (SQC)(foc)
The calculation for this  same case (i.e., 2% organic carbon) using the lower
confidence  interval value would be
  SQC at 2V O.C.  (mg/kg)  - 0.183 mg/kg C x 0.02 kg C/kg
                          • 3.66E-3 mg/kg
Comparison of this value  with the measured concentration indicates that the
criteria value  is  again  exceeded.  Using the  upper confidence  interval value
also  indicates  that  the  criteria  are  exceeded.
      The first  calculation method would be most  appropriately  used when several
contaminant concentrations  are  available  across  a  site that varies  in organic
carbon  content.   In  that case,  the calculation of  the organic  carbon normalized
values  and  contours  of concentration  could  be used to indicate the  approximate"

                                      10

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area or sampling sites that are above the criteria value.   The second
calculation method would be most appropriate when several  contaminant
concentrations are available,  but the organic carbon content of the sediment
is constant.
                                      11

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                                 REFERENCES


Bowman,  B. T. and W. W. Sans.   1983.   "Determination of Octanol-Water
Partitioning Coefficients (K  )  of 61 Organophosphorus and Carbamate
Insecticides and Their Relationship to Respective Water Solubility  (S)
Values."  J. Environmental  Science and Health B18(6):  667-683.

Call, D. J., L. T. Brooke,  M.  L. Kasuth,  S.  H.  Poirier,  and M.  0. Hogland.
1985.  "Fish Subchronic Toxicity Prediction  Model for Industrial Organic
Chemicals that Produce Narcosis."  Environ.  Tox.  and Chem. 4:335-341.

Chiou, C. T., V. H. Freed,  D.  W. Schmedding  and R. L. Kohner.   1977.  "Partition
Coefficient and Bioaccumulation of Selected  Organic Chemicals."
Environmental Science and Technology 11:475-478.

Cowan, C. E.  1986.  Updated Sediment Criteria Integrated Work Plan: May 1986.
Prepared by Battelle, Pacific Northwest Laboratories, Richland, Washington.
For Criteria and Standards Division, Environmental Protection Agency,
Washington, D.C.  Submitted by Battelle,  Washington Environmental  Program
Office, Washington, D.C.

Cowan, C. E. 1987   Updated Sediment Criteria Integrated Work Plan: September
19B/.  Prepared by  Battelle, Pacific Northwest Laboratories, Richland,
Washington.  For Criteria and Standards Division, Environmental Protection
Agency, Washington, D.C.  Submitted by Battelle, Washington Environmental
Program Office, Washington, D.C.

Cowan, C. E. and  R. G.  Riley.   1987.  Guidance for  Sampling of and  Analyzing
for Organic  Contaminants in Sediments.  Prepared  by Battelle,  Pacific Northwest
Laboratories,  Richland, Washington.   For Criteria and Standards Division,
Environmental  Protection Agency, Washington, D.C.   Submitted by Battelle,
Washington  Environmental Program Office, Washington,  D.C.

DiToro, D.  M.   1985.   "A Particle  Interaction  Model  of  Reversible Organic
Chemical  Sorption."  Chemosphere 14:  1503-1508.

Hansen, D.  J.   1987.   Memorandum to  Organizers of Presentation to the SAB
[Science  Advisory  Board] on SQC [Sediment Quality Criteria].

Karickhoff,  S.  W.   1984.   "Organic Pollutant Sorption in  Aquatic  Systems."
J. Hydraulic Eng.  110(6):707-735.

Leo,  A.   1984.   Medicinal  Chemistry  Project. Pomona College,  Pomona,  CA.

Lyman, W.  L.,  Reehl,  W. F.  and  D.  H.  Rosenblatt.  1982.  "Handbook  of Chemical
Estimation  Methods."   McGraw-Hill  Book Co.  pp.  16-25.

Mai ins,  D.  C.,  B.  B.  McCain,  D. W. Brown, A. K.  Sparks and H.  0.  Hodgins.
1980.  Chemical  Contaminants  and Biological  Abnormalities in Central and
Southern  Puget  Sound.   NOAA Technical Memo  OMPA-2,  National Oceanic and
Atmospheric Administration,  Boulder,  CO.

                                      12

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Malins, 0. C.r B. B. McCain, 0. W. Brown,  A. K. Sparks,  H.  0.  Hodgins and S.
L. Chan.  1982.  Chemical Contaminants and Abnormalities in Fish and
Invertebrates from Puget Sound.  NOAA Technical Memo OMPA-19,  National  Oceanic
and Atmospheric Administration, Boulder,  CO.

Miller, M. M., S. Ghodbane, S. P. Wasik,  Y. B. Tewari and 0.  E.  Martire.
1984.  "Aqueous Solubilities, Octanol-Water Partition. Coefficients,  and
Entropies of Wetting of Chlorinated Benzenes and Biphenyls."   Journal
of Chemical Engineering Data 29:184-190.

Miller, M. M., Wasik, S. P., Huang, G-L.,  Shiu, W-Y., and D.  McKay.   1985.
"Relationship Between Octanol-Water Partition Coefficient and Aqueous
Solubility."  Environmental Sci and Technol 19(6): 522-529.

Neff, J. M.   1985.  Sediment Criteria Integrated Work Plan. Prepared by
Battelle.  For Criteria and Standards Division, Environmental  Protection Agency,
Washington, D.C.  Submitted by Battelle,  Washington Environmental Program
Office, Washington, D.C.

Pavlou, S., R. Kadeg, A. Turner, and M. Marchlik.  1987.  Sediment Quality
Criteria Methodology Validation: Uncertainty Analysis of Sediment Normalization
Theory for Nonpolar Organic Contaminants.  Prepared by Envirosphers Company,
Bellevue, Washington.  For Criteria and Standards Division, Environmental
Protection Agency, Washington, D.C.  Submitted by Battelle, Washington
Environmental Program Office, Washington, D.C.

Rapaport, R.  A. and S. J.  Eisenrich, 1984.  "Chromatographic Determination
of Octanol-Water Partition Coefficients (K  *s) for  58 Polychlorinated
Biphenyl Congeners."  Environmental Science and Technology 18:163-170.

Rapaport, R.  A. and S. J.  Eisenrich.  1985.   "Corrections."  Environmental
Science and Technology 19:376.

Shiu, W. Y. and D. Mackay.   1986.   "A Critical review of Aqueous
Solubilities, Vapor Pressures, Henry's Law Constants and Octanol Water
Partition Coefficients of  the  Polychlorinated  Biphenyls."  Journal  of
Physical Chemistry, submitted  for  publication.

Stephan, C. E., D.  I. Mount,  D.  J.  Hansen, J.  H.  Gentile,  G. A.  Chapman, and
W. A. Brungs.   1985.  Guidelines  for Deriving  Numerical  National Water Quality
Criteria for  the Protection  of Aquatic Organ-isms  and Their Uses.  National
Technical  Information Service, Springfield, VA.   PB85-227049. 98pp.

Veith, G. D., Call, D. J.,  L.  T.  Brooke.  1983.   "Structure-Toxicity
Relationships for  Fathead  Minnow,  Pimeohales  promelas;  Narcotic Industrial
Chemicals."   Can J. Fish and  Aquatic Sci.  40:743-748.

Verschueren,  K.  1983.   "Handbook  of Environmental  Data on Organic
Chemicals."   Van Nostrand  Reinhold Company, New  York.
                                      13

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l!f!!J2HAnASvS!L0: ^h"1"9*^ 1986'  "SMILES' A Modern Chemical  «>d Language
Information System."  Chemical Design Automation News.

Woodburn, K. B., W. J. Doucette and A. W. Andren.  1984.  Generator Column
Determination of Octanol /Water Partition Coefficients for Selected
                         C°ngeners-"  Environmental Science and
Yalkowsky, S. H.  S. C. Valvani,  W. Y.  Kuu (eds).   1987.   "Arizona Database
of Aqueous Solubility,"  College of Pharmacy,  University  of Arizona
                                     14

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TABLE 1.  Final Residue Values (FRV) and Final Chronic Values (FCV)  for
          Nonpolar Organic Compounds
                                       Freshwater /*g/L   Saltwater
Compound (Pub. Date) C.
Acenaphthene*
Aniline*
Chlordane (1980)
Chlorpyrifos (1986)
DDT (1980)
Dieldrin (1980)
Di ethyl hexy 1 phthal ate*
Endosulfan(1980)
Endrin (1980)
Ethyl Parathion (1986)
Hepatachlor (1980)
Hexach 1 orocycl ohexane
(1980)***
Methyl Parathion*
Phenanthrene*
Polychlorinated Biphenyl
(1980)
Toxaphene (1986)
1 ,2,4-Trichlorobenzene*
A.S. Number
83-32-9
62-53-3
57-74-9
2921-88-2
50-29-3
60-57-1
117-81-7
115-29-7
72-20-8
56-38-2
76-44-8
608-73-1

298-00-0
85-01-8
s

8001-35-2
120-82-1
FCV
57
7.2
0.17
0.041
-
0.29
360
0.056
0.045
0.013
-
0.080

0.15
6.3
-

<0.039
23
FRV -
—
-
0.004
-
0.0010
0.0019
-
.
0.0023
-
0.0038
•

-
-
0.014

0.0002**
•
FCV
—
27
0.0064
0.0056
-
0.084
360
0.0087
0.0093
-
.
-

0.076
4.6
-

0.21
™
FRV
.
_
0.004
.
0.0010
0.0019
.

0.0023
-
0.0036
-

-
.
0.030

0.0002**
•
* Draft criteria documents.
** See criteria document for explanation of this residue-based value.
*** Also known as Lindane
                                      15

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TABLE 2.   K   Values  for Compounds in Table  1
            ow
                                                         LOG K
CHEMICAL (PUB DATE)
ACENAPHTHENE
ANILINE
CHLORDANE(IMB)
CHLORPYRIFOS(1986)
001(1980)
DiaORIN(1980)
OinHYLHEXYLPHTHAUTE
ENDOSULFAH(IMI)
OKMIN(I980)
ETHYL PARAIHION(1966)
HEPTACHLOR
H£XACHLOROCYCLOHEXANE(l«al)*
METHYL PARATHIOM
PHENANTHRENE
POLYCHLORINATED BIPMENVLS:
AROCLOR 1242
AROCLOR 12S4
AROCLOR 1261
TOXAPHfNE(1906)
1.2.4-TRICHLQROBENZENE
C.A.S. Ho
•3-32-0
82-63-3
17-74-9
2921-00-2
60-29-3
60-IM
117-01-7
116-29-7
72-21-8
S0-38-2
78-44-8
008-73-1
296-U-l
86-11-8




6001 36-2
120-02-1
LEO-HANCH
MEASURED
3 92
• 90
-
4 96
• 37
4 32
-
3 83
-
3 83
-
3 72
2.86
4 46

6.10
a 73
694
-
4.02
LEO-HANCH PAVLOU ET AL (1987)
FRAGMENT
ANALYSIS
4.07
0.92
I 14
4.69
6.91
2 92
6 66
4 87
2 92
3 47
4 61
37$
2.79
4.49

-
-
-
-
4.26
AQUEOUS GEOMETRIC
SOLUBILITY MEAN
3 72
0 63
4 76
(.11
6 16
4 40
(70
-
3 01
3 94
6 18
3.41
3 34
4 14

-
-
-
4.77
3 30
4 18
090
4 81
4 98
6.62
4.92


4 44
3 86
4.64
3 36

4.42


0 26

. 3.26

SO
.0032
.03(0
.407
0141
.1479
490


0 366
0 196
8.329
0.063

0.116


0.190

0.1263

9UCI
4 02
0 91
• Ob
4 96
(.73
3 96


3 74
0 47
S 89
3 23

4 19


(.87

3 26

- 4 34
- 1 16
- 4 97
- 6 11
- 6 31
- ( 88


- 6 14
- 4.26
- 6 19
- 3 47

- 4 86


- 6.63

- 4.77

       * Also knoMi •• LindMM

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TABLE 3.  K   and K   Values for Selected Nonpolar Organic Compounds
           ow      oc
                                  Log K
                                       ow
Compound
Acenaphthene
Aniline
Chlorpyrifos
DDT
Dieldrin
Endrin
Ethyl-parathion
Heptachlor
Lindane
Phenanthrene
PCB (1254)
Mean(a)
4.18
0.98
4.98
6.02
4.92
4.44
3.86
4.54
3.35
4.42
6.25
S.D.
0.0832
0.0350
0.0141
0.148
0.490
0.355
0.197
0.329
0.063
0.116
0.196
95% (b)
Confidence
4.02
0.91
4.95
5.73
3.96
3.74
3.47
3.90
3.23
4.19
5.87
Interval
4.34
1.05
5.01
6.31
5.88
5.14
4.25
5.18
3.47
4.65
6.63
Mean
4.11
0.96
4.90
5.92
4.84
4.36
3.79
4.46
3.29
4.35
6.14
S.O.(c)
0.311
0.302
0.300
0.334
0.574
0.465
0.359
0.445
0.306
0.322
0.358
95% (b)
Confidence
3.50
0.37
4.31 *
5.26
3.71
3.45
3.09
3.59
2.69
3.71
5.44
Interval
4.73
1.56
5.49
6.58
5.97
5.29
4.51
5.34
3.90
4.98
6.85
(a)  Geometric Mean*
(b)  95% confidence interval  calculated  assuming log  normal distribution of K   values and 1.96
    for t(P95%).                                                           °"
(c)  Standard error of log K    calculated  using  following  formula:
                          OC
    S.O.  =  V(S.D.  of log KOW)^^0.3F

    where 0.3 *s the standard error  from regression  relationship

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TABLE 4.  Sediment Quality Criteria Values  for  Selected  Nonpolar  Organic  Compounds  for Freshwater
                                Sediment Quality Criteria  (/»g/gC)
Sediment Quality Criteria  (/*g/gC)
Freshwater
Compound FCV
Acenaphthene
Aniline
Chlorpyrifos
DDT
Dieldrin
Endrin
Ethyl Parathion
Heptachlor
Lindane
Phenanthrene
PCB (1254)
57
7.2
0.041
0.29
0.045
0.013
0.08
6.3
Mean
732
0.0662
3.22
19.9
1.04
0.0810
0.157
139
95%
Confidence Interval
180
0.0169
0.831
1.49
0.128
0.0160
0.0394
32.6
3,030
0.262
12.7
273
8.68
0.416
0.636
605
Freshwater
FRV


0.001
0.0019
0.0023
0.0038
0.014
Mean


0.828
0.130
0.0532 .
0.110
19.5
95%
Confidence Interval


0.183
0.00976
0.00654
0.0148
3.87


3.80
1.79
0.443
0.840
99.9

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TABLE 5.  Sediment Quality Criteria  Values  for  Selected  Nonpolar Organic  Compounds  for Saltwater
                                Sediment Quality Criteria  (/ig/gC)
Sediment Quality Criteria  (/ig/gC)
Compound
Acenaphthene
Aniline
Chlorpyrifos
DDT
Dieldrin
Endrin
Ethyl Parathion
Heptachlor
Lindane
Phenanthrene
PCB (1254)
Saltwater
FCV

27
0.0056

0.084
0.0093



4.6

Mean

0.248
0.440

5.77
0.215



102

95%
Confidence

0.0635
0.114

0.431
0.0264



23.8

Interval

0.984
1.73

79.2
1.793



442

Saltwater
FRV



0.001
0.0019
0.0023

0.0038


0.030
Mean



0.828
0.130
0.0532

0.104
"

41.8
95%
Confidence



0.183
0.00976
0.00654

0.0140


8.29
Interval



3.80
1.79
0.443

0.796


214

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TABLE 6.  Sediment Quality Criteria Values for Selected Nonpolar Organic Compounds for Freshwater
          at 1 and 10% Organic Carbon Content (all criteria with units of ppm or mg/kg)
                            FCV                                          FRV
Compound
Acenaphthena
Am 1 in*
Chlorpyrifoa
DDT
Dialdrin
Endrin
Elhyl Par»thion
Hcptachlor
Lindan*
Phenanthrena
PCB (12S4)
Uean
7.33
1 66E-3
1 1322

1 199
1 111
I.616E-3

1 57E-3
1.39

11
961 CI
MI
1 169E-3
I.31E-3

1 Ilk
1 ME 3
9 180E-3

1 394E-S
1.326


si a
J.63E-I
1.127

2 73
1 1667
4.16E-3

6 38E-3
6. IS

Heart
73.3
6 61E-S
1.322

1 M
1 1114
a.iK-s

1.117
13 9

101
951
U.I
l.ME 3
I.M3

1.149
1 II2B
l.«K-3

3 ME 3
3.26

CI
313
1.1262
1.27

27.3
1 666
1 1416

1.6636
61. i

Ha an



6 JBE 3
1 30E-3
1 S33E-3

1.10E-3


I 19S
11
9SICI



1.63E3 1.1366
1 697BE-3 1 1179
1 6664E-3 4.43E-3

I.14IE-3 8 46E-3


1.1387 1.999
Mean



1 1626
1 1131
1.326E-3

1 I116E-3


1 8S
101
961 CI



I. 1112
1 976E-3
1 664E-3

1 466E-3


1 367




1366
1.179
1.1443

6 6841


9 99

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TABLE 7.  Sediment Quality Criteria Values for Selected Nonpolar Organic Compounds for Saltwater
          at 1 and 10% Organic Carbon Content (all criteria with units of ppm or mg/kg)
                              FCV                                           FRV
'expound II III
Item 9SI CI HIM 961 C
Acenaphthcna
AniliM 2.46E-3 1 63SE-S 9 ME-9 1.1248 6.3SE-3
Chlorpynfo* 4.48E-3 1.14E-3 1.1173 1 1441 11114
DOT
Diddrin 8.8577 4 31E-3 0 792 I.t77 1 1431
fndrin J 1SE 3 0 M4E-3 01179 I.I2U 2 64E-3
ithyl Parathion
Heptachlor
I indan*
Phenanthr.n. 1.02 0.231 4.42 11 2 2 36
PCB (12(4)
[ bean
0 OM4
0.173
• ME 3
792 1 30E 3
0 179 I H3E-3

1 04E-3

44 2
0 418
11
9SI CI

1.I3E-3
0 M76E 3
I.MS4E 3

0.14K-3


0 M29


1 0380
1 0179
4 43E-3

7.96E-3


2.14
atean

1 M2I
0 1131
» 328E-3

O.III4E-3


4.11
1M
9Ui

I 1112
0 976C-3
0 6S4E-3

1 40E-3


1 829
CI

• 388
8 179
9 9443

8 8790


21 4

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Appendix A.  Water Quality Criteria Derivation  Procedures

     The water quality criteria listed in Table 1 were obtained from
published or draft aquat'ic-life water quality criteria documents.   These
numerical water quality criteria concentrations were derived using the
"Guidelines for Deriving Numerical National Water Quality  Criteria for
the Protection of Aquatic Organisms and Their Uses" (Stephan et al.
1985).  These "National Guidelines" specify minimum data requirements
and data synthesis procedures which allow calculation of numerical
criteria concentrations to protect the presence and uses of aquatic life.
     Water quality criteria concentrations to protect the presence of
aquatic life are derived using the following procedure.  First, all
available data on the  toxicity of the chemical are collected,  reviewed
for acceptability, and sorted by  test type.  If minimum database
requirements for acute and chronic toxicity  as specified in the "National
Guidelines" are met, Criteria Maximum Concentrations  (CMC)  and Criteria
Continuous Concentrations  (CCC) are  calculated to  protect  important
aquatic  life from acute and chronic  toxicity,  respectively.   If the
toxicity of the chemical  is dependent on  a water  quality characteristic,
then the CMC or CCC  values are  derived  as a  function  of the appropriate
characteristic.   Because  aquatic  ecosystems  can  tolerate  some stress
and occasional adverse additions,  protection of all  species at all  times
and places is  not  necessary.   Therefore,  criteria derivation procedures
result  in  criteria  concentrations intended to protect most species most
of the  time  but  not  all  of the species  all of the time.
                                       22

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     Water quality criteria concentrations  to protect  the  uses  of  aquatic
life are derived using the following procedure.   A Criteria  Continuous
Concentration to limit residues in aquatic  life  can be derived  if  maximum
permissible tissue concentrations and data  on bioaccumulation or
bioconcentration factors are available.   Maximum permissible tissue
concentrations are based on either (a) a FDA action level  for fish oil
or edible portions of fish or shellfish, (b) a maximum acceptable  dietary
intake based on a wildlife feeding study, or (c) residue-effects  data
for aquatic life.  Either bioconcentration or bioaccumulation  factors
are required to calculate the water concentrations expected to limit
chemical uptake by organisms to below the permissible tissue
concentration.  Bioconcentration factors, the concentration of the
chemical in the organism divided by the concentration In the exposure
water, are calculated from laboratory studies where steady-state
conditions are achieved.  Bioaccumulation factors, the concentration of
chemical in the organism from all sources (e.g.,  food, water)  divided by
the concentration in the water, are calculated  from data obtained in
field studies.  It is important to note that if food-chain transfer is
an important uptake route, criteria concentrations derived using
bioconcentration factors, such as those for  DDT and PCBs, will probably
be underprotective.
     The water quality criteria statement contains a  concentration  limit,
averaging period, and return frequency  and  is stated  as follows:  "The
procedures described in the "Guidelines for  Deriving  National Water
Quality Criteria for the Protection of  Aquatic  Organisms  and Their  Uses"
indicate that, except possibly where  a  locally  important  species  is

                                      23

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very sensitive, (1) aquatic organisms and their uses should not be
affected unacceptably if the four-day average concentration of (2) does
not exceed (3) ng/l more than once every three years on the average and
if the one-hour average concentration does not exceed (4) /ig/L more
than once every three years on the average."  In this statement insert
either "freshwater" or "saltwater" at (1), the name of the chemical at
(2), the lower of  the chronic-effect or residue-based concentrations as
the Criteria Continuous Concentration at  (3) and the acute effect-based
Criteria Maximum Concentration at  (4).
     The Criteria  Continuous Concentration based on either chronic effect
or residue data can be used to derive sediment quality criteria for
nonpolar organic chemicals  using  the equilibrium partitioning approach.
Detailed knowledge of the  National Guidelines  and  the  water  quality
criteria document  as a basis for  understanding  the water quality  criteria
that are used  in the derivation of sediment  quality criteria is highly
recommended.
                                       24

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 Appendix B.  Aqueous Solubility and Octanol-Water Partition Coefficient

      Estimates of KQW from solubility are based on a thermodynamically
 inspired correlation developed for 61 organophosphorus and carbamate
 insecticides (Bowman and Sans 1983).  The relationship includes a melting
 point (MP) correction for chemicals that are solids at room temperature.
 The regression analysis using K   and the estimated aqueous solubility
 of the liquid (or supercooled liquid- for solids) yields the following
 relationship (Bowman and Sans 1983):

      Log KQw = 0.280 - 0.839 log S$cl

 where S  , is the molar aqueous solubility of the  supercooled  liquid.
 The relationship between the molar  solubility of the  solid, S   i-d, and
 the supercooled liquid, S   ^,  is given  by the following  relationship
 (Bowman and Sans 1983, Miller  et al . 1985):

                                  W       Tm
                                            (
                                  .      ,
 where AHf"/Tm  « AS,  the  entropy  of  fusion,  is  reported  to  be  13.5  cal/mole
a°K for most low  melting point compounds  and R «  1.987  cal/mole °K.
                                       25

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Appendix C.  Estimating K   using CLOGP
                         ow
     The CLOGP program, based on Leo's Fragment Constant Method (Lyman
et al. 1982), estimates Tog K   using fragment constants (fj)  and
structural factors (F-j) that have been empirically derived for many
molecular groups.  The estimated K   is obtained from the sum of constants
and factors for each of the molecular subgroups comprising the molecule
as follows:
          "ow '   t
     The method assumes that  log  KQw  is a  linear additive  function of
the structure of the  solute and  its constitutive parts,  and  that the
most important structural  effects are described by  available factors.
The structure of the  compound is  specified using the  Simplified Molecular
Interactive  Linear  Entry  System  (SMILES) notation  (Weininger and Weininger
1986).  The  notation  uniquely describes the empirical  formula and
molecular  structure of the compound of interest.
                                       26

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Appendix 0. Example Calculation of Aroclor KQW
Aroclor
                       Aroclor 1242
                         Homo log                Homo log
     Homolog              Fraction               log K
                                                      ow
     mono                 0.03                   4.33
     di                   0.13                   5.12
     tri                  0.28                   5.57
     tetra                0.30                   5.84
     penta                0.22                   6.35
     hexa                 0.04                   7.05

For Aroclor 1242:

     log KQw » log1Q [0.03(104'33) + 0.13(105*12) + 0.28(105'57)

              + 0.30(105'84) + 0.22(106'35) + 0.04(107'05)

            - log1Q [1,270,684]

    log KQw * 6.10
                                      27

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Appendix E.  Interim Sediment Criteria Values for Polycyclic
             Aromatic Hydrocarbons
     In the main part of this report, interim sediment criteria values
are shown for 11 nonpolar organic compounds for which chronic water
quality criteria have been generated.  During visits to regional  Superfund
offices to discuss the application of these interim criteria values,
the need for interim criteria for several of the polycyclic aromatic
hydrocarbons (PAHs) was identified.  The PAHs are Fluoranthene, Pyrene,
Benzo(a)pyrene and Benzo(a)anthracene.  This appendix describes how
those  interim criteria values were developed and provides all supporting
data for their calculation.
     The freshwater chronic water quality criteria values for the four
PAHs given in Table E.I were determined by Mr. Anthony  (Ron) Carlson of
EPA-Duluth using the computer automated method system developed by that
laboratory.  The calculated criteria values for Phenanthrene and
Acenaphthene are given for comparison.  Accepted chronic criteria for
these  compounds are 0.006 mg/L  and 0.057 mg/L, respectively.  The
computerized method which uses  the K  and solubility values for the
compound to calculate  both the  acute and chronic water  quality criteria
is based on the work of Veith et al. (1983)  and Call  et al.  (1985).
The  values given are based on toxicity to  chronically exposed  fathead
minnows.   This method  is  estimated to  provide acute and chronic  toxicity
values that  are within a  factor of 3 and 5,  respectively,  of the actual
values for approximately  80% of the  known  industrial compounds.
      The  log  K   values  for  the four PAHs  given in Table E.2 were developed
           3   ow
as  described  in  the main  part of the report.  The log KQC values and
                                      28

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  Table E.I.  Predicted Fathead Minnow Toxicity Values
Compound
  Name
Phenanthrene
Acenaphthene
Fluoranthene
Pyrene
Benzo(a)pyrene
Benzo(a)anthracene
 I* * A* J •
 Nuaber
 85018
 83329
206440
129000
 50328
 56553
Mode of
Action(a)
NN
NN
NN
NN
NN(?)
NN(?)

L°9 Kow
4.49
4.07
4.95
4.95
6.12
5.66
Solubility
(mg/1)
1.26
4.44
0.24
0.13
0.004
0.014
Acute
Chronic
(mg/1)
0.6
1.3
0.25
0.25
0.025
0.061
0.035
0.086
0.013
0.013
0.0012
0.0030
a) NN = Nonpolarnarcosis.  The question nark indicates that the mode of action is not known with  certainty.

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the 95% confidence interval for the log KOC values given in Tabl$ E.3
were also estimated using the same methods and assumptions described
previously.
     The final criteria values are given in Table E.4 on an organic carbon
normalized basis and for 1% and 10% organic carbon in Table E.5.  These
interim criteria values can be used in the same way as the interim values
in the main part of the report to determine if a sediment sample exceeds
or does not exceed the criteria values.
                                       29

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Table E.2.  Log K   values for the four PAHs in Table 1
                 ow
                                                          Log Kow
Compound
Fluoranthene
Pyrene
Benzo(a)pyrene
Benzo( a) anthracene
Leo-Hanch
Measured
5.2
4.88
5.97
Fragment
Analysis
4.95
4.95
6.12
5.66
Aqueous
Solubil ity
4.61
4.44
5.81
6.34
Geometric
Mean
5.25
5.09
6.05
5.74
S
0
0
0
0
.0.
.139
.187
.168
.264
9f
Confidence
4.98
4.72
5.72
5.22
>V
Interval
5.52
5.46
6.38
6.26

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Table E.3.  Log K   and log K   values for the for PAHs.
                 ow          oc

Compound

Geometric
Mean
Log Kow
s.o.

95%
Confidence Interval
Log Koc
Mean S.D.

95%
Confidence Interval
  Muoranthene          5.25
  Pyrene                5.09
  Bcnzo(a)pyrene        6.05
  Benzo(a)anthracene    5.74
0.139
0.187
0.168
0.264
4.98
4.72
5.72
5.22
5.52
5.46
6.38
6.26
5.16
5.00
5.95
5.64
0.33
0.35
0.34
0.40
4T51
4.31
5.27
4.86
5.81
5.70
6.62
6.43

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  Table E.5.   Interim Sediment Quality Criteria  values  for four PAHs  for  1 and 10% Organic Carbon Contents.
(All  criteria with units of ppm or mg/kg.)
                                     1%                                   10%
Compound
Fluoranthene
Pyrene
Benzo(a)pyrene
Benzo ( a) anthracene
Mean
18.8
13.1
10.6
13.2
95% Confidence Interval Mean
4.24
2.66
2.25
2.17
83.8
64.6
50.2
80.0
188
131
106
132
95% Confidence Interval
42.7
26.6
22.5
21.7
838
646
502
800

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Table E.4.  Interim Sediment Quality Criteria values for four PAHs.

Compound
Fluoranthene
Pyrene
Benzo(a)pyrene
Benzo(a) anthracene

WQC
13
13
1.2
3
Sediment Quality Criteria
(ug/g C)
Mean 95% Confidence Interval
1,883 423 8,375
1,311 265 6,465
1,063 225 5,018
1,317 217 7,999
                                     33

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                       CONTRIBUTORS
Dr. Oom DiToro, Mr. Paul Paquin, and Mr. Benjamin Wu of HydroQual,
Inc., tabulated Kow and K0c values for the nonpolar contaminants,
with assistance from Or. Spyros Pavlou and Mr. Roger Kadeg of
Envirosphere Co, Inc.

Mr. David Hansen of EPA's Narragansett Laboratory, and Mr. Nelson
Thomas and Mr. Ron Carlson of EPA's Duluth Laboratory provided water
quality criteria for nonpolar contaminants, the QSAR based criteria
for PAHs, and the appendix on criteria development procedures.

All of the above people as well as Or. Herb Allen of Drexel
University, Ms. Alexis Steen and Dr. James Fava of Battelle, and
Mr. Chris Zarba, the EPA Work Assignment Manager, provided valuable
comments on the draft of this report.

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