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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