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CAS Number: 139-44-6
SMILES : CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCC
CCC(O)CCCCCC)O
CHEM : Octadecanoic acid, 12-hydroxy-, 1,2,3-propanetriyl ester
MOL FOR: C57 H110 O9
MOL WT : 939.51
------------------------------ 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) = 19.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 916.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.14E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 1.52E-027 (Modified Grain method)
Subcooled liquid VP: 5.85E-026 mm Hg (25 deg C, Mod-Grain method)
: 7.8E-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): 1.208e-017
log Kow used: 19.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.3951e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.90E-011 atm-m3/mole (6.99E-006 Pa-m3/mole)
Group Method: 5.60E-018 atm-m3/mole (5.68E-013 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: 1.023E+002 atm-m3/mole (1.037E+007 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.21E-017 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.73 (KowWin est)
Log Kaw used: -8.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6243
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9185 (weeks )
Biowin4 (Primary Survey Model) : 4.3747 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.5528
Biowin6 (MITI Non-Linear Model): 0.9963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1162
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): 7.8E-024 Pa (5.85E-026 mm Hg)
Log Koa (Koawin est ): 28.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E+017
Octanol/air (Koa) model: 4.68E+015
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 = 99.7356 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.287 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: 12.161 (MCI method)
Koc : 7.661E+010 L/kg (Kow method)
Log Koc: 10.884 (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) = 0.8600 days (HL = 7.245 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: 19.73 (estimated)
Volatilization from Water:
Henry LC: 6.9E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.601E+007 hours (1.084E+006 days)
Half-Life from Model Lake : 2.837E+008 hours (1.182E+007 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 0.219 2.57 1000
Water 23.4 360 1000
Soil 76.4 720 1000
Sediment 2.57e-006 3.24e+003 0
Persistence Time: 493 hr