1

Physical Properties, Environmental Fate and Distribution, and Ecotoxicity 

Estimations made using EPISuite v4.10 (USEPA, 2011) for Ferro Product Santicizer 

Platinum P1400 (Benzyl Butyl Cyclohexane-1,2-Dicarboxylate, CAS RN 1200806-

67-2)

May 31, 2011

Charles A. Staples, Ph.D.

Assessment Technologies, Inc.

for Alan Olson, PE

Ferro Corporation

SYNOPSIS

In order to support an environmental assessment of Ferro product Santicizer Platinum 

P1400 (S-P1400), structure-activity models were used to estimate many key properties. 

The name of the compound is benzyl butyl cyclohexane-1,2-dicarboxylate. The 

calculated physical properties, environmental fate and distribution results, and ecotoxicity

values are shown in Table1. 

Based on the property estimates made using EPISuite v4.10 (USEPA, 2011) modeling, SP1400 is a liquid material at ambient temperatures that is of low water solubility and low 

volatility. It easily degrades in air, is hydrolytically stable in water, but is readily

biodegradable and so is not persistent. It has low bioaccumulation potential in fish and 

other aquatic organisms. Calculated ecotoxicity values for fish and daphnids exceed the 

water solubility. 

Table 1. Physical properties, environmental fate characteristics, and ecotoxicity 

predictions for Santicizer Platinum P1400

Parameter Calculated Values Submodel

CAS Registry Number 1200806-67-2

Physical Properties

Molecular formula C19H26O4 

Molecular weight 318.42 g/mol

Melting point Liquid at ambient temperature

Boiling point 374.72 C MPBPVP v1.43

Vapor pressure 3.06 E-5 mm Hg (25 C) MPBPVP v1.43

Water solubility 0.29 mg/L WSKOW v1.42

Henry’s law constant 4.419 E-5 atm m3/mol

4.478 Pa m3/mol

HENRYWIN v3.20

Log Kow 5.29 KOWWIN v1.68

Bioaccumulation 

factor

13.2 L/kg (upper trophic level)

17.9 L/kg (mid trophic level)

21.5 L/kg (lower trophic level)

BCFBAF v3.01

Environmental Fate
2

Table 1. Physical properties, environmental fate characteristics, and ecotoxicity 

predictions for Santicizer Platinum P1400

Atmospheric photooxidationKphot 18.38 E-12 cm3/molec sec

t1/2 = 7 h (12-h day, 1.5E6 HO 

molecules/cm3)

AOP v1.92

Hydrolysis t1/2 (pH 8) = 167 days

t1/2 (pH 7) = 4.57 years

HYDROWIN v2.00

Biodegradation Ready biodegradation prediction: 

“yes”

BIOWIN v4.10

Overall persistence 33 days Level III Fugacity model

Sewage treatability 85% removal STP Fugacity model

Ecotoxicity Endpoint Toxicity Result1

Fish (freshwater) Acute 96-h LC50

14-d LC50

32/33-d chronic value

>WS

>WS

<WS

Fish (marine) Acute 96-h LC50

32/33-d chronic value

>WS

<WS

Invertebrates 

(freshwater)

Daphnid 48-h EC50

Daphnid 21-d chronic value

>WS

<WS

Invertebrates (marine) Mysid shrimp 96-h LC50

Mysid shrimp chronic value

<WS

<WS

Green algae 96-h EC50

Chronic value

>WS

<WS

1 Values in bold marked <WS indicates that the ECOSAR model calculated value is less 

than the water solubility of P1400. 

INTRODUCTION

The physical properties, environmental fate and distribution characteristics, and 

ecotoxicity of Ferro product Santicizer P1400 (S-P1400, benzyl butyl cyclohexane-1,2-

dicarboxylate, CAS RN 1200806-67-2) are not known. These types of data are needed to 

conduct an environmental assessment. In order to support the design of the studies 

needed for an environmental assessment, structure-activity models can be used to 

estimate many key properties. 

A suite of environmental properties models has been developed and assembled by the US 

Environmental Protection Agency (USEPA, EPISuite v4.10). These models calculate 

basic physical properties such as melting point, boiling point, vapor pressure, and water 

solubility and partitioning properties such as Henry’s Law constant, octanol-water 

partition coefficient, and sorption to soil/sediment. The suite of models also includes the 

estimation of hydrolysis (for certain chemical groups only), atmospheric photo-oxidation, 

biodegradation, and bioaccumulation. These data are used to estimate the environmental 

distribution in a simulated environment. Fate in a wastewater treatment plant can be 

simulated. Acute and chronic toxicity values to aquatic organisms and earthworms can be 
3

calculated. Many of the property and fate characteristics are calculated using the 

structural features of the models, while others may rely on other properties such as 

octanol-water partition coefficient. In addition, EPISuite v4.10 has a database of physical 

properties that were obtained from scientific literature, standard references, and other 

sources. The purpose of this report is to summarize the results that have been generated 

from EPISuite v4.10 modeling using the molecular structure of the Ferro product P1400. 

The molecular formula, molecular structure and SMILES notation that are used to 

estimate the various properties using the structure-based models are shown in the 

attached EPISuite v4.10 output file. The formal name of the molecule is benzyl butyl 

cyclohexane-1,2-dicarboxylate, but will be referred to by its trade name (S-P1400) 

throughout this document. 

PHYSICAL PROPERTIES 

The key physical properties that are estimated using EPISuite v4.10 are melting point, 

boiling point, vapor pressure, and water solubility. The results are shown in Table 1 and 

in the attached modeling output file. 

Melting Point (MP)

Using the submodel MPBPVP v1.43, melting points were calculated using two methods. 

Melting points of 14.95 C and 105.14 C were calculated using the Adapted Joback 

Method and the Gold and Ogle Method, respectively. The submodel selected the 

weighted value, based on the two calculate values, of 29.98 C as the representative 

melting point for S-P1400. However, the material is known to be liquid at ambient 

temperatures, so it appears that the model somewhat overestimates the melting point. 

Boiling Point (BP)

Using the submodel MPBPVP v1.43, a boiling point was calculated using the Adapted 

Stein and Brown Method. The calculated value of 374.72 C is selected as the 

representative boiling point for S-P1400.

Vapor Pressure (VP)

Using the submodel MPBPVP v1.43 vapor pressure was calculated at 25 C by three 

methods. Each method used melting and boiling points of 29.98 and 374.72 C to 

calculate vapor pressure. Vapor pressures of 1.34 E-3 Pa (1.0 E-5 mm Hg), 4.08 E-3 Pa 

(3.06 E-5 mm Hg), and 8.17 E-3 Pa (6.13 E-5 mm Hg) were calculated using the Antoine 

method, the Modified Grain Method, and the Mackay Method, respectively. The 

submodel selected 4.08 E-3 Pa (3.06 E-5 mm Hg) that was calculated using the Modified 

Grain Method as the representative vapor pressure for S-P1400.
4

Water Solubility (WS)

Water solubility can be estimated using two submodels within EPISuite v4.10. The first 

submodel (WSKOW v1.42) relies on the octanol-water partition coefficient that is 

introduced below and the compound’s molecular weight to estimate water solubility. 

Using this submodel, an estimated Log Kow value of 5.29, and a molecular weight of 

318.42 g/mol, a water solubility of 0.29 mg/L is calculated. The second submodel 

(WATERNT v1.01) calculates a water solubility based on structural features of the 

molecule. Using this submodel, a water solubility of 0.68 mg/L is calculated. The results 

from the two submodels agree well. The model selected a water solubility for S-P1400 of 

0.29 mg/L.

PARTITIONING PROPERTIES 

The key partitioning properties that are estimated using EPISuite v4.10 are octanol-water 

partition coefficient, Henry’s Law Constant, and soil/sediment partition coefficient. The 

results are shown in Table 1 and in the attached modeling output file. 

Octanol-Water Partition Coefficient (Log Kow)

Octanol-water partition coefficients are calculated using the submodel KOWWIN v1.68 

that calculates Log Kow values based on structural features of the molecule. For SP1400, a Log Kow value of 5.29 is calculated. 

Henry’s Law Constant (Hc)

Henry’s Law Constants are calculated using three methods. Two methods rely on 

structural features of the molecule. The third method calculates an Hc value from the 

ratio of the vapor pressure and water solubility in molar units. Hc values of 1.45 E-2 Pam3/mol (1.43 E-7 atm m3/mol and 2.48 E-4 Pa m3/mol (2.45 E-9 atm m3/mol) were 

calculated using Bond Estimation and Group Estimation methods, respectively. Using the 

vapor pressure of 4.08 E-3 Pa (3.06 E-5 mm Hg) and water solubility of 0.29 mg/L, an 

Hc value of 4.48 Pa m3/mol (4.42 E-5 atm m3/mol) was calculated for S-P1400. 

Soil/Sediment Partition Coefficient (Koc)

Soil/sediment partition coefficients are calculated using the submodel KOCWIN v 2.00. 

The submodel calculated Koc values using structural features of the molecule. A Koc 

value of 7155 L/kg was estimated for S-P1400.

ENVIRONMENTAL FATE 

The key environmental fate characteristics that are estimated using EPISuite v4.10 

include both abiotic and biological processes. Abiotic processes include atmospheric 
5

photo-degradation and hydrolysis. Biological processes include biodegradation and 

bioaccumulation. The results are shown in Table 1 and in the attached modeling output 

file.

Atmospheric Photodegradation

Vapor-phase photo-oxidation is mediated by reaction with hydroxyl radicals (HO) using 

submodel AOP v1.92. An overall HO-mediated rate constant of 18.3786 E-12 

cm3/molecule sec was calculated. Using an assumed HO concentration of 1.5 E6 HO 

molecules/cm3 and 12 hours daylight per day, an atmospheric photo-oxidation half-life of 

7 hours was calculated for S-P1400. Note that a fraction of this compound (3.69 to 39.6% 

by two estimation methods) may become adsorbed to airborne particulates including 

aerosols and be resistant to atmospheric photo-oxidation. 

Hydrolysis

The stability of S-P1400 in water as controlled by hydrolysis is calculated using the 

submodel HYDROWIN v2.00. The submodel calculates hydrolysis rates using structural 

features of the molecule. Using the submodel, a second-order rate constant at 25 C for 

pH >8 of 4.804 E-2 L/mol sec is calculated. Half-lives at pH 7 and pH 8 of 4.6 years and 

167 days, respectively, were also calculated for S-P1400.

Biodegradation

EPISuite v4.0 contains a submodel BIOWIN v4.10 that is composed of seven calculation 

methods. Each of the methods relies on structural features of the molecule to make its 

calculation. Five of the models predict generalized rates of biodegradation (e.g., 

“biodegrades fast” or “does not biodegrade fast”). Two models give results for primary or 

ultimate biodegradation in a timeframe (e.g., “weeks” or “days”). One model estimates 

biodegradability under anaerobic conditions. 

All four models that estimate aerobic degradation as a relative rate conclude that S-P1400 

“biodegrades fast”. Primary and ultimate biodegradation half-lives are predicted to be 

“days” and “weeks”, respectively. Under anaerobic conditions, the prediction for SP1400 is that it “does not biodegrade fast”. 

BIOWIN v4.10 then gives an overall concluding estimate of ready biodegradability. If 

the BIOWIN3 model (ultimate survey model) gives a timeline of “weeks” or faster and if 

the BIOWIN5 model (MITI linear model) gives a probability ≥0.5, then the prediction is 

“yes” the compound is readily biodegradable. Based on this approach, the concluding 

prediction regarding the ready biodegradability of SP1400 is “yes”, it should pass the 

ready biodegradation test. 
6

Bioaccumulation

The BCFBAF Program v3.01 is used to estimate bioconcentration factors (BCF) and 

bioaccumulation factors (BAF). BCFBAF v3.01 uses the Arnot-Gobas BCF and BAF 

Method that include calculation of biotransformation rates for various aquatic trophic 

levels (lower, mid, upper). The model relies on structural features of the molecule to 

make the calculations. BCF are calculated for aquatic organisms assuming exposure is 

via the surrounding water only. BAF are calculated for aquatic organisms assuming 

exposure is via the surrounding water and food. 

For S-P1400, BCF of 13, 18, and 20 L/kg were calculated for organisms inhabiting lower, 

mid, and upper trophic levels, respectively. BAF of 13, 18, and 21.5 L/kg were calculated 

for organisms inhabiting lower, mid, and upper trophic levels, respectively. 

Wastewater Treatability

The sewage treatment plant fugacity model (STP Fugacity Model) is used to predict the 

fate of substances in wastewater treatment facilities. The STP Fugacity Model estimates 

the fate of a substance in a generic defined facility. The calculated overall removal rate 

for S-P1400 was 85%, with the remaining 15% discharged. Nearly all of the removal was 

via adsorption to primary and secondary sludges.

Level III Distribution Modeling

The Level III fugacity-based distribution model that is part of EPISuite v4.10 relies on 

the physical properties that are calculated by the various submodels described above. The 

model calculates the distribution of a substance among all compartments of a 

hypothetical environmental region. Also calculated are the relative masses that are lost 

through degradation processes and the masses that are removed due to advection from the 

modeled system. An overall persistence (Pov) is calculated that accounts for all 

degradation, transport, diffusive, and partitioning processes together and is expressed as 

an overall half-life. 

The model used an Hc value of 2.45 E-9 atm m3/mol, a VP of 3.06 E-5 mm Hg, a 

supercooled liquid VP of 3.43 E-5 mm Hg, an MP of 30 C, a Log Kow of 5.29, and a 

soil Koc of 7160 L/kg. Calculated half-lives for S-P1400 that were used in the modeling 

were 14, 360, 720, and 3240 hours in air, water, soil, and sediment, respectively. 

The model was run assuming that missions to air, water, and soil are equal. The resulting 

distribution was <1% in air, 15.6% in water, 81% in soil, and 3.34% in sediment. The 

overall percent that was reacted was 87.3%, with the remaining 12.7% advected from the 

system. The Pov half-life of S-P1400 was calculated to be 789 hours or 33 days. 

ECOTOXICITY 
7

The submodel ECOSAR Program v1.00 is used to calculate the potential toxicity of 

substances using the log Kow value and structure activity relationships developed for 

various taxa of aquatic organisms. For the class of compounds “esters”, SARs are 

available for acute and chronic freshwater and marine fish, invertebrates, and green algae 

(freshwater only). For compounds like P1400 with a Log Kow greater than 5.0 (Log Kow 

is calculated to be 5.29 for S-P1400), no effects at saturation are predicted for acute fish 

and invertebrates. A freshwater fish chronic value of 0.023 mg/L, a daphnid chronic 

value of 0.207 mg/L, a green algae chronic value of 0.168 mg/L, and mysid shrimp acute 

and chronic values of 0.145 and 0.011 mg/L, respectively, were calculated and are below 

the predicted water solubility of 0.29 mg/L. 

PBT ASSESSMENT 

Internationally recognized criteria have been developed to assess a compound’s potential 

to be a persistent, bioaccumulation, and toxic compound (PBT). Persistence is defined by 

either comparing environmental compartment specific criteria to measured or modeled 

data or to an overall persistence value. For persistence, cutoff values of 2 days in air, 60 

days in water or soil, and 180 days in sediment are often used. The overall persistence 

cutoff is 180 days. For bioaccumulation, a BCF or BAF of 5000 L/kg are used. Toxicity

cutoff values vary depending on the data availability (i.e., acute or chronic). A chronic 

toxicity cutoff value of 0.1 mg/L is often used. 

Half-lives in air, water, soil, and sediment were calculated for S-P1400 to be 0.58, 15, 30, 

and 135 days, respectively. The Pov was calculated to be 33 days, indicating that SP1400 would not meet the persistence criteria. The BAF for the upper trophic level 

aquatic organisms was calculated to be 13 L/kg for P1400 and would not meet the 

threshold for bioaccumulation potential. The modeled ecotoxicity values showed no 

toxicity at saturation with most of the SAR. However, four chronic SAR predicted 

toxicity values (fish, daphnids, green algae, mysids) were below the aqueous solubility of 

0.29 mg/L. The uncertainty in the calculated ecotoxicity results do not enable comparison 

to toxicity thresholds. However, since S-P1400 does not meet either the internationally 

recognized persistence or bioaccumulation cutoff values, it cannot be considered a PBT. 

REFERENCE

US EPA. (2011). Estimation Programs Interface SuiteTM for Microsoft® Windows, v 

4.10. United States Environmental Protection Agency, Washington, DC, USA.
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

8

EPI Suite Results For CAS 

O

O

O

O

CH3

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 5.29

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 1 | -CH3 [aliphatic carbon] | 0.5473 | 0.5473

Frag | 8 | -CH2- [aliphatic carbon] | 0.4911 | 3.9288

Frag | 2 | -CH [aliphatic carbon] | 0.3614 | 0.7228

Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640

Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 5.2909
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

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MPBPVP (v1.43) Program Results:

===============================

Experimental Database Structure Match: no data

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

------------------------ SUMMARY MPBVP v1.43 --------------------

Boiling Point: 374.72 deg C (Adapted Stein and Brown Method)

Melting Point: 14.95 deg C (Adapted Joback Method)

Melting Point: 105.14 deg C (Gold and Ogle Method)

Mean Melt Pt : 60.04 deg C (Joback; Gold,Ogle Methods)

Selected MP: 29.98 deg C (Weighted Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 374.72 deg C (estimated))

(Using MP: 29.98 deg C (estimated))

VP: 1E-005 mm Hg (Antoine Method)

: 0.00134 Pa (Antoine Method)

VP: 3.06E-005 mm Hg (Modified Grain Method)

: 0.00408 Pa (Modified Grain Method)

VP: 6.13E-005 mm Hg (Mackay Method)

: 0.00817 Pa (Mackay Method)

Selected VP: 3.06E-005 mm Hg (Modified Grain Method)

: 0.00408 Pa (Modified Grain Method)

Subcooled liquid VP: 3.39E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00452 Pa (25 deg C, Mod-Grain method)

-------+-----+--------------------+----------+---------

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 1 | -CH3 | 21.98 | 21.98

Group | 4 | -CH2- | 24.22 | 96.88

Group | 4 | -CH2- (ring) | 26.44 | 105.76

Group | 2 | >CH- (ring) | 21.66 | 43.32

Group | 2 | -COO- (ester) | 78.85 | 157.70

Group | 5 | CH (aromatic) | 28.53 | 142.65

Group | 1 | -C (aromatic) | 30.76 | 30.76

Corr | 1 | Diester-type | -35.00 | -35.00

* | | Equation Constant | | 198.18

=============+====================+==========+=========

RESULT-uncorr| BOILING POINT in deg Kelvin | 762.23

RESULT- corr | BOILING POINT in deg Kelvin | 647.88

| BOILING POINT in deg C | 374.72

-------------------------------------------------------

-------+-----+--------------------+----------+---------

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------+----------+---------

Group | 1 | -CH3 | -5.10 | -5.10
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

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Group | 4 | -CH2- | 11.27 | 45.08

Group | 4 | -CH2- (ring) | 7.75 | 31.00

Group | 2 | >CH- (ring) | 19.88 | 39.76

Group | 2 | -COO- (ester) | 53.60 | 107.20

Group | 5 | CH (aromatic) | 8.13 | 40.65

Group | 1 | -C (aromatic) | 37.02 | 37.02

Corr | 1 | Diester-type | -130.00 | -130.00

* | | Equation Constant | | 122.50

=============+====================+==========+=========

RESULT | MELTING POINT in deg Kelvin | 288.11

| MELTING POINT in deg C | 14.95

-------------------------------------------------------

Water Sol from Kow (WSKOW v1.42) Results:

========================================

Water Sol: 0.2901 mg/L

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.29

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.29

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

Correction(s): Value

-------------------- -----

No Applicable Correction Factors

Log Water Solubility (in moles/L) : -6.041

Water Solubility at 25 deg C (mg/L): 0.2901

WATERNT Program (v1.01) Results:

===============================

Water Sol (v1.01 est): 0.68345 mg/L

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

-------+-----+--------------------------------------------+----------+---------

TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+----------+---------

Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213

Frag | 4 | -CH2- [aliphatic carbon] |-0.5370 | -2.1481

Frag | 2 | -CH [aliphatic carbon] |-0.5285 | -1.0570
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

11

Frag | 5 | Aromatic Carbon (C-H type) |-0.3359 | -1.6793

Frag | 2 | -C(=O)O [ester, aliphatic attach] | 0.5757 | 1.1515

Frag | 1 | Aromatic Carbon (C-substituent type) |-0.5400 | -0.5400

Frag | 4 | -CH2- [aliphatic carbon, cyclic] |-0.3308 | -1.3233

Const | | Equation Constant | | 0.2492

-------+-----+--------------------------------------------+----------+---------

Log Water Sol (moles/L) at 25 dec C = -5.6683

Water Solubility (mg/L) at 25 dec C = 0.68345

ECOSAR Program (v1.00) Results:

==============================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

CAS Num:

ChemID1:

ChemID2:

ChemID3:

MOL FOR: C19 H26 O4

MOL WT : 318.42

Log Kow: 5.29 (KowWin estimate)

Melt Pt:

Wat Sol: 0.2901 mg/L (WskowWin estimate)

ECOSAR v1.00 Class(es) Found

------------------------------

Esters

Predicted

ECOSAR Class Organism Duration End Pt mg/L (ppm)

=========================== ================== ======== ====== ==========

Esters : Fish 96-hr LC50 0.569 *

Esters : Fish 14-day LC50 0.589 *

Esters : Daphnid 48-hr LC50 0.765 *

Esters : Green Algae 96-hr EC50 0.229

Esters : Fish 32/33-d ChV 0.023

Esters : Daphnid 21-day ChV 0.207

Esters : Green Algae ChV 0.168

Esters : Fish (SW) 96-hr LC50 0.611 *

Esters : Mysid Shrimp 96-hr LC50 0.145

Esters : Fish (SW) ChV 0.166 !

Esters : Mysid Shrimp (SW) ChV 0.011

Esters : Earthworm 14-day LC50 360.752 *

=========================== ================== ======== ====== ==========

Neutral Organic SAR : Fish 96-hr LC50 0.403 *

(Baseline Toxicity) : Daphnid 48-hr LC50 0.346 *

: Green Algae 96-hr EC50 0.575 *

: Fish ChV 0.036

: Daphnid ChV 0.057

: Green Algae ChV 0.380 *

Note: * = asterisk designates: Chemical may not be soluble

enough to measure this predicted effect.

Note: ! = exclamation designates: The toxicity value was determined from

a predicted SAR using established acute-to-chronic ratios and ECOSAR
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

12

regression techniques which are documented in the supporting Technical

Reference Manual. When possible, this toxicity value should be

considered in a weight of evidence approach.

Esters:

------

For Fish LC50 (96-h), Daphnid LC50, Mysid: If the log Kow is greater

than 5.0, or if the compound is solid and the LC50 exceeds the water

solubility by 10X, no effects at saturation are predicted.

For Fish LC50 (14-day) and Earthworm LC50: If the log Kow is greater

than 6.0, or if the compound is solid and the LC50 exceeds the water

solubility by 10X, no effects at saturation are predicted.

For Green Algae Acute Toxicity Values: If the log Kow of the chemical is

greater than 6.4, or if the compound is solid and the EC50 exceeds the water

solubility by 10X, no effects at saturation are predicted for these endpoints.

For All Chronic Toxicity Values: If the log Kow of the chemical is greater

than 8.0, or if the compound is solid and the ChV exceeds the water solubility

by 10X, no effects at saturation are predicted for these endpoints.

ECOSAR v1.00 SAR Limitations:

----------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50, Mysid LC50)

Maximum LogKow: 6.0 (Fish 14-day LC50; Earthworm LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Maximum Mol Wt: 1000

Baseline Toxicity SAR Limitations:

---------------------------------

Maximum LogKow: 5.0 (Fish 96-hr LC50; Daphnid LC50)

Maximum LogKow: 6.4 (Green Algae EC50)

Maximum LogKow: 8.0 (ChV)

Maximum Mol Wt: 1000

HENRYWIN (v3.20) Program Results:

=============================

Bond Est : 1.43E-007 atm-m3/mole (1.45E-002 Pa-m3/mole)

Group Est: 2.45E-009 atm-m3/mole (2.48E-004 Pa-m3/mole)

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------- HENRYWIN v3.20 Results --------------------------

----------+---------------------------------------------+---------+----------

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

----------+---------------------------------------------+---------+----------

HYDROGEN | 21 Hydrogen to Carbon (aliphatic) Bonds | | -2.5132

HYDROGEN | 5 Hydrogen to Carbon (aromatic) Bonds | | -0.7715
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

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FRAGMENT | 9 C-C | | 1.0467

FRAGMENT | 1 C-Car | | 0.1619

FRAGMENT | 2 C-CO | | 3.4114

FRAGMENT | 2 C-O | | 2.1709

FRAGMENT | 6 Car-Car | | 1.5828

FRAGMENT | 2 CO-O | | 0.1429

----------+---------------------------------------------+---------+----------

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 5.232

----------+---------------------------------------------+---------+----------

HENRYs LAW CONSTANT at 25 deg C = 1.43E-007 atm-m3/mole

= 5.86E-006 unitless

= 1.45E-002 Pa-m3/mole

--------+-----------------------------------------------+------------+--------

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

--------+-----------------------------------------------+------------+--------

| 2 CH (C)(C)(CO) | ESTIMATE | 0.26

| 1 CH2 (Car)(O) | ESTIMATE | 0.02

| 1 CH3 (X) | | -0.62

| 6 CH2 (C)(C) | | -0.90

| 1 CH2 (C)(O) | | -0.13

| 5 Car-H (Car)(Car) | | 0.55

| 1 Car (C)(Car)(Car) | | 0.70

| 2 CO (C)(O) | | 8.18

| 2 O (C)(CO) | | -1.06

--------+-----------------------------------------------+------------+--------

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 7.00

--------+-----------------------------------------------+------------+--------

HENRYs LAW CONSTANT at 25 deg C = 2.45E-009 atm-m3/mole

= 1.00E-007 unitless

= 2.48E-004 Pa-m3/mole

For Henry LC Comparison Purposes:

Exper Database: none available

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.419E-005 atm-m3/mole (4.478E+000 Pa-m3/mole)

VP: 3.06E-005 mm Hg (source: MPBPVP)

WS: 0.29 mg/L (source: WSKOWWIN)

Log Octanol-Air (KOAWIN v1.10) Results:

======================================

Log Koa: 10.523

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------- KOAWIN v1.10 Results --------------------------

Log Koa (octanol/air) estimate: 10.523

Koa (octanol/air) estimate: 3.335e+010

Using:
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14

Log Kow: 5.29 (KowWin est)

HenryLC: 1.43e-007 atm-m3/mole (HenryWin est)

Log Kaw: -5.233 (air/water part.coef.)

LogKow : ---- (exp database)

LogKow : 5.29 (KowWin estimate)

Henry LC: --- atm-m3/mole(exp database)

Henry LC: 1.43e-007 atm-m3/mole (HenryWin bond estimate)

Log Koa (octanol/air) estimate: 10.523 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

==============================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------- BIOWIN v4.10 Results ----------------------------

Biowin1 (Linear Model Prediction) : Biodegrades Fast

Biowin2 (Non-Linear Model Prediction): Biodegrades Fast

Biowin3 (Ultimate Biodegradation Timeframe): Weeks

Biowin4 (Primary Biodegradation Timeframe): Days

Biowin5 (MITI Linear Model Prediction) : Biodegrades Fast

Biowin6 (MITI Non-Linear Model Prediction): Biodegrades Fast

Biowin7 (Anaerobic Model Prediction): Does Not Biodegrade Fast

Ready Biodegradability Prediction: YES

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin1 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.1084 | 0.1084

Frag | 2 | Ester [-C(=O)-O-C] | 0.1742 | 0.3484

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.1281 | 0.1281

MolWt| * | Molecular Weight Parameter | | -0.1516

Const| * | Equation Constant | | 0.7475

============+============================================+=========+=========

RESULT | Biowin1 (Linear Biodeg Probability) | | 1.1808

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 1.8437 | 1.8437

Frag | 2 | Ester [-C(=O)-O-C] | 4.0795 | 8.1590

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 1.7991 | 1.7991

MolWt| * | Molecular Weight Parameter | | -4.5215

============+============================================+=========+=========

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 1.0000

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

------+-----+--------------------------------------------+---------+---------
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15

TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2983 | 0.2983

Frag | 2 | Ester [-C(=O)-O-C] | 0.1402 | 0.2804

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0220 | 0.0220

MolWt| * | Molecular Weight Parameter | | -0.7037

Const| * | Equation Constant | | 3.1992

============+============================================+=========+=========

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 3.0963

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.2691 | 0.2691

Frag | 2 | Ester [-C(=O)-O-C] | 0.2290 | 0.4579

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.0049 | 0.0049

MolWt| * | Molecular Weight Parameter | | -0.4594

Const| * | Equation Constant | | 3.8477

============+============================================+=========+=========

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 4.1202

============+============================================+=========+=========

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks

(Primary & Ultimate) 2.00 -> months 1.00 -> longer

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Ester [-C(=O)-O-C] | 0.3437 | 0.6875

Frag | 1 | Aromatic-CH2 | -0.0557 | -0.0557

Frag | 5 | Aromatic-H | 0.0082 | 0.0411

Frag | 1 | Methyl [-CH3] | 0.0004 | 0.0004

Frag | 3 | -CH2- [linear] | 0.0494 | 0.1482

Frag | 4 | -CH2- [cyclic] | 0.0197 | 0.0789

Frag | 2 | -CH - [cyclic] | 0.0124 | 0.0249

MolWt| * | Molecular Weight Parameter | | -0.9473

Const| * | Equation Constant | | 0.7121

============+============================================+=========+=========

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.6902

============+============================================+=========+=========

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 2 | Ester [-C(=O)-O-C] | 2.4462 | 4.8923

Frag | 1 | Aromatic-CH2 | -0.1246 | -0.1246

Frag | 5 | Aromatic-H | 0.1201 | 0.6007

Frag | 1 | Methyl [-CH3] | 0.0194 | 0.0194

Frag | 3 | -CH2- [linear] | 0.4295 | 1.2885

Frag | 4 | -CH2- [cyclic] | 0.2365 | 0.9461

Frag | 2 | -CH - [cyclic] | -0.1295 | -0.2589

MolWt| * | Molecular Weight Parameter | | -9.1923

============+============================================+=========+=========

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.6675

============+============================================+=========+=========
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16

A Probability Greater Than or Equal to 0.5 indicates --> Readily Degradable

A Probability Less Than 0.5 indicates --> NOT Readily Degradable

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | Biowin7 FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | -0.3177 | -0.3177

Frag | 2 | Ester [-C(=O)-O-C] | 0.1719 | 0.3437

Frag | 1 | Unsubstituted phenyl group (C6H5-) | 0.2182 | 0.2182

Frag | 1 | Aromatic-CH2 | -0.0073 | -0.0073

Frag | 5 | Aromatic-H | -0.0954 | -0.4772

Frag | 1 | Methyl [-CH3] | -0.0796 | -0.0796

Frag | 3 | -CH2- [linear] | 0.0260 | 0.0780

Frag | 4 | -CH2- [cyclic] | -0.1200 | -0.4801

Frag | 2 | -CH - [cyclic] | 0.0395 | 0.0789

Const| * | Equation Constant | | 0.8361

============+============================================+=========+=========

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.1930

============+============================================+=========+=========

A Probability Greater Than or Equal to 0.5 indicates --> Biodegrades Fast

A Probability Less Than 0.5 indicates --> Does NOT Biodegrade Fast

Ready Biodegradability Prediction: (YES or NO)

----------------------------------------------

Criteria for the YES or NO prediction: If the Biowin3 (ultimate survey

model) result is "weeks" or faster (i.e. "days", "days to weeks", or

"weeks" AND the Biowin5 (MITI linear model) probability is >= 0.5, then

the prediction is YES (readily biodegradable). If this condition is not

satisfied, the prediction is NO (not readily biodegradable). This method

is based on application of Bayesian analysis to ready biodegradation data

(see Help). Biowin5 and 6 also predict ready biodegradability, but for

degradation in the OECD301C test only; using data from the Chemicals

Evaluation and Research Institute Japan (CERIJ) database.

BioHCwin (v1.01) Program Results:

==============================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

-------------------------- BioHCwin v1.01 Results ---------------------------

NO Estimate Possible ... Structure NOT a Hydrocarbon

(Contains atoms other than C, H or S (-S-))

AEROWIN Program (v1.00) Results:

===============================

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00452 Pa (3.39E-005 mm Hg)

Log Koa (Koawin est ): 10.523
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Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000664

Octanol/air (Koa) model: 0.00818

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0234

Mackay model : 0.0504

Octanol/air (Koa) model: 0.396

AOP Program (v1.92) Results:

===========================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

------------------- SUMMARY (AOP v1.92): HYDROXYL RADICALS (25 deg C) --------

Hydrogen Abstraction = 13.5336 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 0.0000 E-12 cm3/molecule-sec

Addition to Triple Bonds = 0.0000 E-12 cm3/molecule-sec

Addition to Olefinic Bonds = 0.0000 E-12 cm3/molecule-sec

**Addition to Aromatic Rings = 4.8451 E-12 cm3/molecule-sec

Addition to Fused Rings = 0.0000 E-12 cm3/molecule-sec

OVERALL OH Rate Constant = 18.3786 E-12 cm3/molecule-sec

HALF-LIFE = 0.582 Days (12-hr day; 1.5E6 OH/cm3)

HALF-LIFE = 6.984 Hrs

........................ ** Designates Estimation(s) Using ASSUMED Value(s)

------------------- SUMMARY (AOP v1.91): OZONE REACTION (25 deg C) -----------

****** NO OZONE REACTION ESTIMATION ******

(ONLY Olefins and Acetylenes are Estimated)

Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):

0.0369 (Junge-Pankow, Mackay avg)

0.396 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

KOCWIN Program (v2.00) Results:

==============================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------- KOCWIN v2.00 Results ---------------------------

Koc Estimate from MCI:

---------------------

First Order Molecular Connectivity Index ........... : 11.220

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 6.4485

Fragment Correction(s):

2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -2.5939

Corrected Log Koc .................................. : 3.8546
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Estimated Koc: 7155 L/kg <===========

Koc Estimate from Log Kow:

-------------------------

Log Kow (Kowwin estimate) ......................... : 5.29

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 3.8512

Fragment Correction(s):

2 Ester (-C-CO-O-C-) or (HCO-O-C) ...... : -0.1312

Corrected Log Koc .................................. : 3.7200

Estimated Koc: 5248 L/kg <===========

HYDROWIN Program (v2.00) Results:

================================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------- HYDROWIN v2.00 Results ---------------------------

NOTE: Fragment(s) on this compound are NOT available from the fragment

library. Substitute(s) have been used!!! Substitute R1, R2, R3,

or R4 fragments are marked with double astericks "**".

ESTER: R1-C(=O)-O-R2 ** R1: -cyclohexyl

R2: -CH2-Phenyl

Kb hydrolysis at atom # 2: 3.833E-002 L/mol-sec

ESTER: R1-C(=O)-O-R2 ** R1: -cyclohexyl

R2: n-ButylKb hydrolysis at atom # 17: 9.712E-003 L/mol-sec

Total Kb for pH > 8 at 25 deg C : 4.804E-002 L/mol-sec

Kb Half-Life at pH 8: 166.991 days

Kb Half-Life at pH 7: 4.572 years

BCFBAF Program (v3.01) Results:

==============================

SMILES : O=C(OCc1ccccc1)C2CCCCC2C(=O)OCCCC

CHEM :

MOL FOR: C19 H26 O4

MOL WT : 318.42

--------------------------------- BCFBAF v3.01 --------------------------------

Summary Results:

Log BCF (regression-based estimate): 3.16 (BCF = 1.44e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 0.0301 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 1.12 (BAF = 13.2 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 5.29
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19

Equation Used to Make BCF estimate:

Log BCF = 0.6598 log Kow - 0.333 + Correction

Correction(s): Value

No Applicable Correction Factors

Estimated Log BCF = 3.158 (BCF = 1439 L/kg wet-wt)

===========================================================

Whole Body Primary Biotransformation Rate Estimate for Fish:

===========================================================

------+-----+--------------------------------------------+---------+---------

TYPE | NUM | LOG BIOTRANSFORMATION FRAGMENT DESCRIPTION | COEFF | VALUE

------+-----+--------------------------------------------+---------+---------

Frag | 1 | Linear C4 terminal chain [CCC-CH3] | 0.0341 | 0.0341

Frag | 2 | Ester [-C(=O)-O-C] | -0.7605 | -1.5211

Frag | 1 | Unsubstituted phenyl group (C6H5-) | -0.6032 | -0.6032

Frag | 1 | Aromatic-CH2 | -0.3365 | -0.3365

Frag | 5 | Aromatic-H | 0.2664 | 1.3319

Frag | 1 | Methyl [-CH3] | 0.2451 | 0.2451

Frag | 3 | -CH2- [linear] | 0.0242 | 0.0726

Frag | 4 | -CH2- [cyclic] | 0.0963 | 0.3850

Frag | 2 | -CH - [cyclic] | 0.0126 | 0.0252

Frag | 1 | Benzene | -0.4277 | -0.4277

L Kow| * | Log Kow = 5.29 (KowWin estimate) | 0.3073 | 1.6261

MolWt| * | Molecular Weight Parameter | | -0.8165

Const| * | Equation Constant | | -1.5058

============+============================================+=========+=========

RESULT | LOG Bio Half-Life (days) | | -1.5221

RESULT | Bio Half-Life (days) | | 0.03006

NOTE | Bio Half-Life Normalized to 10 g fish at 15 deg C |

============+============================================+=========+=========

Biotransformation Rate Constant:

kM (Rate Constant): 23.06 /day (10 gram fish)

kM (Rate Constant): 12.97 /day (100 gram fish)

kM (Rate Constant): 7.293 /day (1 kg fish)

kM (Rate Constant): 4.101 /day (10 kg fish)

Arnot-Gobas BCF & BAF Methods (including biotransformation rate estimates):

Estimated Log BCF (upper trophic) = 1.121 (BCF = 13.22 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 1.121 (BAF = 13.22 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 1.252 (BCF = 17.86 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 1.253 (BAF = 17.93 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 1.292 (BCF = 19.6 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 1.331 (BAF = 21.45 L/kg wet-wt)

Arnot-Gobas BCF & BAF Methods (assuming a biotransformation rate of zero):

Estimated Log BCF (upper trophic) = 4.087 (BCF = 1.222e+004 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 5.497 (BAF = 3.143e+005 L/kg wet-wt)

Volatilization From Water
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20

=========================

Chemical Name:

Molecular Weight : 318.42 g/mole

Water Solubility : -----

Vapor Pressure : -----

Henry's Law Constant: 2.45E-009 atm-m3/mole (estimated by Group SAR Method)

RIVER LAKE

--------- ---------

Water Depth (meters): 1 1

Wind Velocity (m/sec): 5 0.5

Current Velocity (m/sec): 1 0.05

HALF-LIFE (hours) : 4.264E+005 4.652E+006

HALF-LIFE (days ) : 1.777E+004 1.938E+005

HALF-LIFE (years) : 48.65 530.7

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility

======================================================================

(using 10000 hr Bio P,A,S)

PROPERTIES OF:

-------------

Molecular weight (g/mol) 318.42

Aqueous solubility (mg/l) 0

Vapour pressure (Pa) 0

(atm) 0

(mm Hg) 0

Henry 's law constant (Atm-m3/mol) 2.45E-009

Air-water partition coefficient 1.00198E-007

Octanol-water partition coefficient (Kow) 194984

Log Kow 5.29

Biomass to water partition coefficient 38997.7

Temperature [deg C] 25

Biodeg rate constants (h^-1),half life in biomass (h) and in 2000 mg/L MLSS (h):

-Primary tank 0.00 9873.41 10000.00

-Aeration tank 0.00 9873.41 10000.00

-Settling tank 0.00 9873.41 10000.00

STP Overall Chemical Mass Balance:

---------------------------------

g/h mol/h percent

Influent 1.00E+001 3.1E-002 100.00

Primary sludge 5.31E+000 1.7E-002 53.13

Waste sludge 3.11E+000 9.8E-003 31.14

Primary volatilization 1.52E-007 4.8E-010 0.00

Settling volatilization 3.51E-007 1.1E-009 0.00

Aeration off gas 8.65E-007 2.7E-009 0.00

Primary biodegradation 1.57E-002 4.9E-005 0.16

Settling biodegradation 4.01E-003 1.3E-005 0.04

Aeration biodegradation 5.28E-002 1.7E-004 0.53
D:\My Documents\Ferro - P1400 - v4.10 - May13 2011 full.doc

21

Final water effluent 1.50E+000 4.7E-003 15.01

Total removal 8.50E+000 2.7E-002 84.99

Total biodegradation 7.25E-002 2.3E-004 0.73

Level III Fugacity Model (Full-Output):

=======================================

Chem Name :

Molecular Wt: 318.42

Henry's LC : 2.45e-009 atm-m3/mole (Henrywin program)

Vapor Press : 3.06e-005 mm Hg (Mpbpwin program)

Liquid VP : 3.43e-005 mm Hg (super-cooled)

Melting Pt : 30 deg C (Mpbpwin program)

Log Kow : 5.29 (Kowwin program)

Soil Koc : 7.16e+003 (KOCWIN MCI method)

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0408 14 1000

Water 15.6 360 1000

Soil 81 720 1000

Sediment 3.34 3.24e+003 0

Fugacity Reaction Advection Reaction Advection

(atm) (kg/hr) (kg/hr) (percent) (percent)

Air 7.21e-013 47.9 9.65 1.6 0.322

Water 1.39e-014 710 369 23.7 12.3

Soil 4.76e-015 1.85e+003 0 61.5 0

Sediment 8.8e-015 16.9 1.58 0.563 0.0527

Persistence Time: 789 hr

Reaction Time: 903 hr

Advection Time: 6.23e+003 hr

Percent Reacted: 87.3

Percent Advected: 12.7

Half-Lives (hr), (based upon Biowin (Ultimate) and Aopwin):

Air: 13.97

Water: 360

Soil: 720

Sediment: 3240

Biowin estimate: 3.096 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

....