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CAS Number: 115-83-3

SMILES : O=C(OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCC

CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC

CHEM : Octadecanoic acid, 2,2-bis[[(1-oxooctadecyl)oxy]methyl]-1,3-propanedi

yl ester

MOL FOR: C77 H148 O8

MOL WT : 1202.03

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

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

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

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 32.28

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

Boiling Pt (deg C): 1072.16 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.5E-027 (Modified Grain method)

VP (Pa, 25 deg C) : 2E-025 (Modified Grain method)

Subcooled liquid VP: 7.67E-024 mm Hg (25 deg C, Mod-Grain method)

: 1.02E-021 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.624e-030

log Kow used: 32.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.202e-006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.51E-004 atm-m3/mole (5.59E+001 Pa-m3/mole)

Group Method: 1.09E-004 atm-m3/mole (1.11E+001 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: 4.364E+014 atm-m3/mole (4.422E+019 Pa-m3/mole)

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

WS: 3.62E-030 mg/L (source: WSKOWWIN)

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

Log Kow used: 32.28 (KowWin est)

Log Kaw used: -1.647 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 33.927

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1218

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0849 (months )

Biowin4 (Primary Survey Model) : 3.9522 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.9406

Biowin6 (MITI Non-Linear Model): 0.9993

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3674

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): 1.02E-021 Pa (7.67E-024 mm Hg)

Log Koa (Koawin est ): 33.927

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

Mackay model : 2.93E+015

Octanol/air (Koa) model: 2.07E+021

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 = 93.1721 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.378 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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: 19.806 (MCI method)

Koc : 4.456E+018 L/kg (Kow method)

Log Koc: 18.649 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.768E-002 L/mol-sec

Kb Half-Life at pH 8: 212.874 days

Kb Half-Life at pH 7: 5.828 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) = 4.7222 days (HL = 5.275e+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: 32.28 (estimated)

Volatilization from Water:

Henry LC: 0.000109 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 22.16 hours

Half-Life from Model Lake : 532.5 hours (22.19 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 0.0657 2.76 1000

Water 13.1 1.44e+003 1000

Soil 86.9 2.88e+003 1000

Sediment 1.1e-018 1.3e+004 0

Persistence Time: 1.74e+003 hr

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