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CAS Number: 8008-74-0

SMILES : CCCCCCCCC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC

CCCCCCC

CHEM : Oils, glyceridic, sesame

MOL FOR: C56 H102 O6

MOL WT : 871.43

------------------------------ 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) = 22.80

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

Boiling Pt (deg C): 817.63 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 2.09E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 2.79E-018 (Modified Grain method)

Subcooled liquid VP: 1.07E-016 mm Hg (25 deg C, Mod-Grain method)

: 1.43E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.342e-020

log Kow used: 22.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.7143e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.24E-004 atm-m3/mole (7.33E+001 Pa-m3/mole)

Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 1.375E+004 atm-m3/mole (1.393E+009 Pa-m3/mole)

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

WS: 8.34E-020 mg/L (source: WSKOWWIN)

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

Log Kow used: 22.80 (KowWin est)

Log Kaw used: -1.529 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 24.329

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1805

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5891 (weeks-months)

Biowin4 (Primary Survey Model) : 4.0846 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.2634

Biowin6 (MITI Non-Linear Model): 0.9646

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6703

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): 1.43E-014 Pa (1.07E-016 mm Hg)

Log Koa (Koawin est ): 24.329

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

Mackay model : 2.1E+008

Octanol/air (Koa) model: 5.24E+011

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 = 230.5097 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 253.3097 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.557 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 0.458 Hrs (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: 13.920 (MCI method)

Koc : 2.543E+013 L/kg (Kow method)

Log Koc: 13.405 (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) = 3.2336 days (HL = 1712 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: 22.80 (estimated)

Volatilization from Water:

Henry LC: 1.04E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 169.2 hours (7.05 days)

Half-Life from Model Lake : 2093 hours (87.22 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 0.019 0.432 1000

Water 17.7 900 1000

Soil 82.3 1.8e+003 1000

Sediment 3.34e-009 8.1e+003 0

Persistence Time: 1.07e+003 hr

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