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CAS Number: 2846-04-0
SMILES : CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC
CCCCCC
CHEM : [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
MOL FOR: C57 H108 O6
MOL WT : 889.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 23.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 822.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.58E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 2.11E-018 (Modified Grain method)
Subcooled liquid VP: 8.1E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.08E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.028e-020
log Kow used: 23.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8949e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-003 atm-m3/mole (1.26E+002 Pa-m3/mole)
Group Method: 2.13E-004 atm-m3/mole (2.16E+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: 1.139E+005 atm-m3/mole (1.154E+010 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 1.03E-020 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 23.72 (KowWin est)
Log Kaw used: -1.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.015
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1719
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5492 (weeks-months)
Biowin4 (Primary Survey Model) : 4.0585 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4320
Biowin6 (MITI Non-Linear Model): 0.9920
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0944
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): 1.08E-014 Pa (8.1E-017 mm Hg)
Log Koa (Koawin est ): 25.015
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.78E+008
Octanol/air (Koa) model: 2.54E+012
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 = 125.7824 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 133.3824 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.020 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 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: 14.181 (MCI method)
Koc : 8.206E+013 L/kg (Kow method)
Log Koc: 13.914 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1959 days (HL = 1570 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: 23.72 (estimated)
Volatilization from Water:
Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 11.24 hours
Half-Life from Model Lake : 372.7 hours (15.53 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 0.0433 1.04 1000
Water 17.4 900 1000
Soil 82.6 1.8e+003 1000
Sediment 3.96e-010 8.1e+003 0
Persistence Time: 1.09e+003 hr