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CAS Number: 71185-87-0
SMILES : O=C(CCCCCCCCCCCCCCCCC)OCC(COCC(COCC(COCC(COCC(COCC(CO)OC(=O)CCCC)OC(=
O)CC)O)OC(=O)CCC)O)O
CHEM : Octadecanoic acid, triester with hexaglycerol
MOL FOR: C48 H90 O17
MOL WT : 939.24
------------------------------ 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) = 5.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 928.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.36E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 5.82E-028 (Modified Grain method)
Subcooled liquid VP: 2.24E-026 mm Hg (25 deg C, Mod-Grain method)
: 2.98E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.79e-006
log Kow used: 5.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.038732 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-026 atm-m3/mole (1.44E-021 Pa-m3/mole)
Group Method: 2.08E-042 atm-m3/mole (2.11E-037 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: 7.936E-025 atm-m3/mole (8.041E-020 Pa-m3/mole)
VP: 4.36E-030 mm Hg (source: MPBPVP)
WS: 6.79E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.97 (KowWin est)
Log Kaw used: -24.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.206
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1121
Biowin2 (Non-Linear Model) : 0.0475
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8776 (weeks )
Biowin4 (Primary Survey Model) : 4.4157 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.3225
Biowin6 (MITI Non-Linear Model): 0.9404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2969
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.99E-024 Pa (2.24E-026 mm Hg)
Log Koa (Koawin est ): 30.206
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1E+018
Octanol/air (Koa) model: 3.94E+017
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 = 137.5491 E-12 cm3/molecule-sec
Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.933 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 : 2.604E+007 L/kg (MCI method)
Log Koc: 7.416 (MCI method)
Koc : 661 L/kg (Kow method)
Log Koc: 2.820 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.864E-001 L/mol-sec
Kb Half-Life at pH 8: 43.039 days
Kb Half-Life at pH 7: 1.178 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.232 (BCF = 170.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.7216 days (HL = 1.898e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.032 (BCF = 10.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.032 (BAF = 10.77)
log Kow used: 5.97 (estimated)
Volatilization from Water:
Henry LC: 1.42E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.264E+023 hours (5.265E+021 days)
Half-Life from Model Lake : 1.378E+024 hours (5.744E+022 days)
Removal In Wastewater Treatment:
Total removal: 92.02 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.25 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 0.0628 1.87 1000
Water 3.53 360 1000
Soil 28.8 720 1000
Sediment 67.6 3.24e+003 0
Persistence Time: 1.29e+003 hr