EPISUITE oleylamine 20150702.doc

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EPI Suite Results For Oleylamine HCL CAS 112-90-3

H3C

NH2

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

------------------------------ EPI SUMMARY (v4.11) --------------------------

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): 7.50

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 15 | -CH2- [aliphatic carbon] | 0.4911 | 7.3665

Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672

Frag | 1 | -NH2 [aliphatic attach] |-1.4148 | -1.4148

Const | | Equation Constant | | 0.2290

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

Log Kow = 7.4952
EPISUITE oleylamine 20150702.doc

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MPBPVP (v1.43) Program Results:

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

Experimental Database Structure Match:

Name : cis-9-Octadecenylamine

CAS Num : 000112-90-3

Exp MP (deg C): 246

Exp BP (deg C): ---

Exp VP (mm Hg): ---

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Boiling Point: 345.55 deg C (Adapted Stein and Brown Method)

Melting Point: 97.64 deg C (Adapted Joback Method)

Melting Point: 88.11 deg C (Gold and Ogle Method)

Mean Melt Pt : 92.87 deg C (Joback; Gold,Ogle Methods)

Selected MP: 92.87 deg C (Mean Value)

Vapor Pressure Estimations (25 deg C):

(Using BP: 345.55 deg C (estimated))

(Using MP: 246.00 deg C (exp database))

VP: 3.32E-007 mm Hg (Antoine Method)

: 4.43E-005 Pa (Antoine Method)

VP: 6.73E-007 mm Hg (Modified Grain Method)

: 8.98E-005 Pa (Modified Grain Method)

VP: 2.15E-006 mm Hg (Mackay Method)

: 0.000287 Pa (Mackay Method)

Selected VP: 6.73E-007 mm Hg (Modified Grain Method)

: 8.98E-005 Pa (Modified Grain Method)

Subcooled liquid VP: 0.000168 mm Hg (25 deg C, Mod-Grain method)

: 0.0224 Pa (25 deg C, Mod-Grain method)

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

TYPE | NUM | BOIL DESCRIPTION | COEFF | VALUE

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

Group | 1 | -CH3 | 21.98 | 21.98

Group | 15 | -CH2- | 24.22 | 363.30

Group | 2 | =CH- | 27.95 | 55.90

Group | 1 | -NH2 | 61.98 | 61.98

* | | Equation Constant | | 198.18

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

RESULT-uncorr| BOILING POINT in deg Kelvin | 701.34

RESULT- corr | BOILING POINT in deg Kelvin | 618.71

| BOILING POINT in deg C | 345.55

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

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

TYPE | NUM | MELT DESCRIPTION | COEFF | VALUE

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

Group | 1 | -CH3 | -5.10 | -5.10

Group | 15 | -CH2- | 11.27 | 169.05

Group | 2 | =CH- | 8.73 | 17.46
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Group | 1 | -NH2 | 66.89 | 66.89

* | | Equation Constant | | 122.50

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

RESULT | MELTING POINT in deg Kelvin | 370.80

| MELTING POINT in deg C | 97.64

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

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

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

Water Sol: 0.07639 mg/L

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Log Kow (estimated) : 7.50

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.50

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

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

Amine, aliphatic 1.008

Log Water Solubility (in moles/L) : -6.544

Water Solubility at 25 deg C (mg/L): 0.07639

WATERNT Program (v1.01) Results:

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

Water Sol (v1.01 est): 0.034387 mg/L

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

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

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

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

Frag | 15 | -CH2- [aliphatic carbon] |-0.5370 | -8.0553

Frag | 2 | =CH- or =C< [olefinc carbon] |-0.3646 | -0.7292

Frag | 1 | -NH2 [aliphatic attach] | 1.9656 | 1.9656

Const | | Equation Constant | | 0.2492

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

Log Water Sol (moles/L) at 25 dec C = -6.8909

Water Solubility (mg/L) at 25 dec C = 0.034387
EPISUITE oleylamine 20150702.doc

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ECOSAR Program (v1.11) Results:

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

ECOSAR Version 1.11 Results Page

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

CAS Num:

ChemID1:

MOL FOR: C18 H37 N1

MOL WT : 267.50

Log Kow: 7.495 (EPISuite Kowwin v1.68 Estimate)

Log Kow: (User Entered)

Log Kow: (PhysProp DB exp value - for comparison only)

Melt Pt: (User Entered for Wat Sol estimate)

Melt Pt: 246.00 (deg C, PhysProp DB exp value for Wat Sol est)

Wat Sol: 0.0007759 (mg/L, EPISuite WSKowwin v1.43 Estimate)

Wat Sol: (User Entered)

Wat Sol: (PhysProp DB exp value)

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

Values used to Generate ECOSAR Profile

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

Log Kow: 7.495 (EPISuite Kowwin v1.68 Estimate)

Wat Sol: 0.0007759 (mg/L, EPISuite WSKowwin v1.43 Estimate)

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

ECOSAR v1.11 Class-specific Estimations

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

Aliphatic Amines

Predicted

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

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

Aliphatic Amines : Fish 96-hr LC50 0.013 *

Aliphatic Amines : Daphnid 48-hr LC50 0.003 *

Aliphatic Amines : Green Algae 96-hr EC50 0.000663

Aliphatic Amines : Fish ChV 0.000105

Aliphatic Amines : Daphnid ChV 0.000435

Aliphatic Amines : Green Algae ChV 0.000349

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

Neutral Organic SAR : Fish 96-hr LC50 0.003 *

(Baseline Toxicity) : Daphnid 48-hr LC50 0.002 *

: Green Algae 96-hr EC50 0.015 *

: Fish ChV 0.000454

: Daphnid ChV 0.000963 *

: Green Algae ChV 0.012 *

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

measure this predicted effect. If the effect level exceeds the

water solubility by 10X, typically no effects at saturation (NES)

are reported.
EPISUITE oleylamine 20150702.doc

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

Class Specific LogKow Cut-Offs

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

If the log Kow of the chemical is greater than the endpoint specific cut-offs

presented below, then no effects at saturation are expected for those endpoints.

Aliphatic Amines:

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

Maximum LogKow: 6.0 (Fish, Mysid LC50)

Maximum LogKow: 5.0 (Daphnid LC50)

Maximum LogKow: 7.0 (Green Algae EC50)

Maximum LogKow: 8.0 (Fish, Daphnid ChV)

Maximum LogKow: 7.0 (Green Algae ChV)

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)

HENRYWIN (v3.20) Program Results:

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

Bond Est : 8.23E-004 atm-m3/mole (8.34E+001 Pa-m3/mole)

Group Est: 5.73E-004 atm-m3/mole (5.81E+001 Pa-m3/mole)

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

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

CLASS | BOND CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

HYDROGEN | 33 Hydrogen to Carbon (aliphatic) Bonds | | -3.9493

HYDROGEN | 2 Hydrogen to Carbon (olefinic) Bonds | | -0.2010

HYDROGEN | 2 Hydrogen to Nitrogen Bonds | | 2.5670

FRAGMENT | 14 C-C | | 1.6283

FRAGMENT | 2 C-Cd | | 0.1269

FRAGMENT | 1 C-N | | 1.3010

FRAGMENT | 1 Cd=Cd | | 0.0000

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

RESULT | BOND ESTIMATION METHOD for LWAPC VALUE | TOTAL | 1.473

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

HENRYs LAW CONSTANT at 25 deg C = 8.23E-004 atm-m3/mole

= 3.37E-002 unitless

= 8.34E+001 Pa-m3/mole

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

| GROUP CONTRIBUTION DESCRIPTION | COMMENT | VALUE

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

| 1 CH3 (X) | | -0.62
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| 12 CH2 (C)(C) | | -1.80

| 2 CH2 (C)(Cd) | | -0.46

| 1 CH2 (C)(N) | | -0.08

| 2 CdH (C) | | 0.44

| 1 NH2 (C) | | 4.15

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

RESULT | GROUP ESTIMATION METHOD for LOG GAMMA VALUE | TOTAL | 1.63

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

HENRYs LAW CONSTANT at 25 deg C = 5.73E-004 atm-m3/mole

= 2.34E-002 unitless

= 5.81E+001 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: 3.101E-006 atm-m3/mole (3.142E-001 Pa-m3/mole)

VP: 6.73E-007 mm Hg (source: MPBPVP)

WS: 0.0764 mg/L (source: WSKOWWIN)

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

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

Log Koa: 8.973

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Log Koa (octanol/air) estimate: 8.973

Koa (octanol/air) estimate: 9.398e+008

Using:

Log Kow: 7.50 (KowWin est)

HenryLC: 0.000823 atm-m3/mole (HenryWin est)

Log Kaw: -1.473 (air/water part.coef.)

LogKow : ---- (exp database)

LogKow : 7.50 (KowWin estimate)

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

Henry LC: 0.000823 atm-m3/mole (HenryWin bond estimate)

Log Koa (octanol/air) estimate: 8.973 (from KowWin/HenryWin)

BIOWIN (v4.10) Program Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

--------------------------- BIOWIN v4.10 Results ----------------------------
EPISUITE oleylamine 20150702.doc

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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): Biodegrades 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 | 1 | Aliphatic amine [-NH2 or -NH-] | 0.1538 | 0.1538

MolWt| * | Molecular Weight Parameter | | -0.1274

Const| * | Equation Constant | | 0.7475

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

RESULT | Biowin1 (Linear Biodeg Probability) | | 0.8825

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

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

TYPE | NUM | Biowin2 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 1.1099 | 1.1099

MolWt| * | Molecular Weight Parameter | | -3.7985

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

RESULT | Biowin2 (Non-Linear Biodeg Probability) | | 0.8969

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

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

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

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

TYPE | NUM | Biowin3 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0244 | 0.0244

MolWt| * | Molecular Weight Parameter | | -0.5911

Const| * | Equation Constant | | 3.1992

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

RESULT | Biowin3 (Survey Model - Ultimate Biodeg) | | 2.9308

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

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

TYPE | NUM | Biowin4 FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0433 | 0.0433

MolWt| * | Molecular Weight Parameter | | -0.3859

Const| * | Equation Constant | | 3.8477

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

RESULT | Biowin4 (Survey Model - Primary Biodeg) | | 3.7741

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

Result Classification: 5.00 -> hours 4.00 -> days 3.00 -> weeks
EPISUITE oleylamine 20150702.doc

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

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

TYPE | NUM | Biowin5 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aliphatic amine [-NH2 or -NH-] | 0.0333 | 0.0333

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

Frag | 15 | -CH2- [linear] | 0.0494 | 0.7412

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0062 | 0.0124

MolWt| * | Molecular Weight Parameter | | -0.7958

Const| * | Equation Constant | | 0.7121

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

RESULT | Biowin5 (MITI Linear Biodeg Probability) | | 0.7036

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

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

TYPE | NUM | Biowin6 FRAGMENT DESCRIPTION | COEFF | VALUE

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

Frag | 1 | Aliphatic amine [-NH2 or -NH-] | -0.2845 | -0.2845

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

Frag | 15 | -CH2- [linear] | 0.4295 | 6.4424

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0285 | 0.0570

MolWt| * | Molecular Weight Parameter | | -7.7225

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

RESULT |Biowin6 (MITI Non-Linear Biodeg Probability)| | 0.7384

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

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 | 1 | Aliphatic amine [-NH2 or -NH-] | 0.1773 | 0.1773

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

Frag | 15 | -CH2- [linear] | 0.0260 | 0.3898

Frag | 2 | -C=CH [alkenyl hydrogen] | -0.0735 | -0.1470

Const| * | Equation Constant | | 0.8361

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

RESULT | Biowin7 (Anaerobic Linear Biodeg Prob) | | 0.8589

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

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
EPISUITE oleylamine 20150702.doc

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Evaluation and Research Institute Japan (CERIJ) database.

BioHCwin (v1.01) Program Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

-------------------------- 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): 0.0224 Pa (0.000168 mm Hg)

Log Koa (Koawin est ): 8.973

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.000134

Octanol/air (Koa) model: 0.000231

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00481

Mackay model : 0.0106

Octanol/air (Koa) model: 0.0181

AOP Program (v1.92) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Hydrogen Abstraction = 29.8413 E-12 cm3/molecule-sec

Reaction with N, S and -OH = 21.0000 E-12 cm3/molecule-sec

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

Addition to Olefinic Bonds = 56.4000 E-12 cm3/molecule-sec [Cis-isomer]

Addition to Olefinic Bonds = 64.0000 E-12 cm3/molecule-sec [Trans-isomer]

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

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

OVERALL OH Rate Constant = 107.2413 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 114.8413 E-12 cm3/molecule-sec [Trans-isomer]

HALF-LIFE = 1.197 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

HALF-LIFE = 1.118 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

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

OVERALL OZONE Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL OZONE Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

HALF-LIFE = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

HALF-LIFE = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
EPISUITE oleylamine 20150702.doc

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NOTE: Reaction with Nitrate Radicals May Be Important!

Experimental Database: NO Structure Matches

Fraction sorbed to airborne particulates (phi):

0.00771 (Junge-Pankow, Mackay avg)

0.0181 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

KOCWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Koc Estimate from MCI:

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

First Order Molecular Connectivity Index ........... : 9.414

Non-Corrected Log Koc (0.5213 MCI + 0.60) .......... : 5.5074

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.2127

Corrected Log Koc .................................. : 5.2947

Estimated Koc: 1.971e+005 L/kg <===========

Koc Estimate from Log Kow:

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

Log Kow (Kowwin estimate) ......................... : 7.50

Non-Corrected Log Koc (0.55313 logKow + 0.9251) .... : 5.0736

Fragment Correction(s):

1 Nitrogen to Carbon (aliphatic) (-N-C).. : -0.0218

Corrected Log Koc .................................. : 5.0518

Estimated Koc: 1.127e+005 L/kg <===========

HYDROWIN Program (v2.00) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Currently, this program can NOT estimate a hydrolysis rate constant for

the type of chemical structure entered!!

ONLY Esters, Carbamates, Epoxides, Halomethanes (containing 1-3 halogens),

Specific Alkyl Halides & Phosphorus Esters can be estimated!!
EPISUITE oleylamine 20150702.doc

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When present, various hydrolyzable compound-types will be identified.

For more information, (Click OVERVIEW in Help or see the User's Guide)

***** CALCULATION NOT PERFORMED *****

BCFBAF Program (v3.01) Results:

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

SMILES : CCCCCCCCC=CCCCCCCCCN

CHEM : 9-Octadecen-1-amine, (Z)-

MOL FOR: C18 H37 N1

MOL WT : 267.50

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

Summary Results:

Log BCF (regression-based estimate): 3.28 (BCF = 1.93e+003 L/kg wet-wt)

Biotransformation Half-Life (days) : 21.2 (normalized to 10 g fish)

Log BAF (Arnot-Gobas upper trophic): 5.33 (BAF = 2.12e+005 L/kg wet-wt)

Log Kow (experimental): not available from database

Log Kow used by BCF estimates: 7.50

Equation Used to Make BCF estimate:

Log BCF = -0.49 log Kow + 7.554 + Correction

Correction(s): Value

Alkyl chains (8+ -CH2- groups) -0.596

Estimated Log BCF = 3.285 (BCF = 1927 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 | 1 | Aliphatic amine [-NH2 or -NH-] | 0.4067 | 0.4067

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

Frag | 15 | -CH2- [linear] | 0.0242 | 0.3628

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0988 | 0.1977

Frag | 2 | -C=CH [alkenyl hydrogen] | 0.0000 | 0.0000

L Kow| * | Log Kow = 7.50 (KowWin estimate) | 0.3073 | 2.3036

MolWt| * | Molecular Weight Parameter | | -0.6860

Const| * | Equation Constant | | -1.5371

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

RESULT | LOG Bio Half-Life (days) | | 1.3270

RESULT | Bio Half-Life (days) | | 21.23

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

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

Biotransformation Rate Constant:

kM (Rate Constant): 0.03264 /day (10 gram fish)

kM (Rate Constant): 0.01836 /day (100 gram fish)

kM (Rate Constant): 0.01032 /day (1 kg fish)

kM (Rate Constant): 0.005805 /day (10 kg fish)
EPISUITE oleylamine 20150702.doc

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

Estimated Log BCF (upper trophic) = 2.999 (BCF = 996.7 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 5.326 (BAF = 2.118e+005 L/kg wet-wt)

Estimated Log BCF (mid trophic) = 3.146 (BCF = 1401 L/kg wet-wt)

Estimated Log BAF (mid trophic) = 5.406 (BAF = 2.55e+005 L/kg wet-wt)

Estimated Log BCF (lower trophic) = 3.191 (BCF = 1553 L/kg wet-wt)

Estimated Log BAF (lower trophic) = 5.456 (BAF = 2.856e+005 L/kg wet-wt)

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

Estimated Log BCF (upper trophic) = 3.812 (BCF = 6480 L/kg wet-wt)

Estimated Log BAF (upper trophic) = 7.160 (BAF = 1.446e+007 L/kg wet-wt)

Volatilization From Water

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

Chemical Name: 9-Octadecen-1-amine, (Z)-

Molecular Weight : 267.50 g/mole

Water Solubility : -----

Vapor Pressure : -----

Henry's Law Constant: 0.000573 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) : 3.34 173.6

HALF-LIFE (days ) : 0.1392 7.232

STP Fugacity Model: Predicted Fate in a Wastewater Treatment Facility

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

(using 10000 hr Bio P,A,S)

PROPERTIES OF: 9-Octadecen-1-amine, (Z)-

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

Molecular weight (g/mol) 267.5

Aqueous solubility (mg/l) 0

Vapour pressure (Pa) 0

(atm) 0

(mm Hg) 0

Henry 's law constant (Atm-m3/mol) 0.000573

Air-water partition coefficient 0.023434

Octanol-water partition coefficient (Kow) 3.16228E+007

Log Kow 7.5

Biomass to water partition coefficient 6.32456E+006

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 9999.21 10000.00

-Aeration tank 0.00 9999.21 10000.00

-Settling tank 0.00 9999.21 10000.00
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STP Overall Chemical Mass Balance:

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

g/h mol/h percent

Influent 1.00E+001 3.7E-002 100.00

Primary sludge 5.98E+000 2.2E-002 59.85

Waste sludge 3.33E+000 1.2E-002 33.34

Primary volatilization 7.37E-005 2.8E-007 0.00

Settling volatilization 1.63E-004 6.1E-007 0.00

Aeration off gas 1.34E-003 5.0E-006 0.01

Primary biodegradation 1.75E-002 6.5E-005 0.18

Settling biodegradation 4.26E-003 1.6E-005 0.04

Aeration biodegradation 5.60E-002 2.1E-004 0.56

Final water effluent 6.02E-001 2.3E-003 6.02

Total removal 9.40E+000 3.5E-002 93.98

Total biodegradation 7.78E-002 2.9E-004 0.78

Level III Fugacity Model (Full-Output):

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

Chem Name : 9-Octadecen-1-amine, (Z)-

Molecular Wt: 267.5

Henry's LC : 0.000573 atm-m3/mole (Henrywin program)

Vapor Press : 6.73e-007 mm Hg (Mpbpwin program)

Liquid VP : 3.16e-006 mm Hg (super-cooled)

Melting Pt : 92.9 deg C (Mpbpwin program)

Log Kow : 7.5 (Kowwin program)

Soil Koc : 1.97e+005 (KOCWIN MCI method)

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.101 1.12 1000

Water 13.8 360 1000

Soil 58.1 720 1000

Sediment 28 3.24e+003 0

Fugacity Reaction Advection Reaction Advection

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

Air 1.29e-012 1.12e+003 18.2 37.4 0.606

Water 9.3e-010 481 250 16 8.33

Soil 2.64e-011 1.01e+003 0 33.7 0

Sediment 5.73e-010 108 10.1 3.61 0.338

Persistence Time: 603 hr

Reaction Time: 664 hr

Advection Time: 6.5e+003 hr

Percent Reacted: 90.7

Percent Advected: 9.27

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

Air: 1.123

Water: 360

Soil: 720
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Sediment: 3240

Biowin estimate: 2.931 (weeks )

Advection Times (hr):

Air: 100

Water: 1000

Sediment: 5e+004

....