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CAS Number: 8007-40-7

SMILES : O(CC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCCCCC)C(=O)CCCC

CCCC=CCC=CCCCCC

CHEM : Oils, mustard

MOL FOR: C61 H110 O6

MOL WT : 939.55

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 25.04

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 879.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.16E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 5.55E-020 (Modified Grain method)

Subcooled liquid VP: 2.13E-018 mm Hg (25 deg C, Mod-Grain method)

: 2.85E-016 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 3.505e-022

log Kow used: 25.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.3955e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.62E-003 atm-m3/mole (2.66E+002 Pa-m3/mole)

Group Method: 1.54E-005 atm-m3/mole (1.56E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

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

HLC: 3.527E+006 atm-m3/mole (3.574E+011 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 3.5E-022 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 25.04 (KowWin est)

Log Kaw used: -0.970 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.010

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1481

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4385 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9863 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2214

Biowin6 (MITI Non-Linear Model): 0.9361

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6012

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 2.84E-016 Pa (2.13E-018 mm Hg)

Log Koa (Koawin est ): 26.010

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

Mackay model : 1.06E+010

Octanol/air (Koa) model: 2.51E+013

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 290.6204 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 321.0204 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 26.499 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 23.989 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1E+010 L/kg (MCI method)

Log Koc: 15.223 (MCI method)

Koc : 4.408E+014 L/kg (Kow method)

Log Koc: 14.644 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec

Kb Half-Life at pH 8: 55.135 days

Kb Half-Life at pH 7: 1.510 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 4.0178 days (HL = 1.042e+004 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 25.04 (estimated)

Volatilization from Water:

Henry LC: 1.54E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 119.7 hours (4.986 days)

Half-Life from Model Lake : 1562 hours (65.1 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0147 0.331 1000

Water 17.7 900 1000

Soil 82.3 1.8e+003 1000

Sediment 1.93e-011 8.1e+003 0

Persistence Time: 1.07e+003 hr

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