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CAS Number: 101-34-8
SMILES : O=C(OC(CC=CCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC=CCC(OC(=O)C)CCCCCC)COC(=O)C
CCCCCCC=CCC(OC(=O)C)CCCCCC)CCCCCC)C
CHEM : 9-OCTADECENOIC ACID, 12-(ACETYLOXY)-, 1,2,3-POR*
MOL FOR: C63 H110 O12
MOL WT : 1059.57
------------------------------ 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) = 21.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 956.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.89E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 3.86E-022 (Modified Grain method)
Subcooled liquid VP: 1.48E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.98E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.823e-020
log Kow used: 21.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0596e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-011 atm-m3/mole (1.31E-006 Pa-m3/mole)
Group Method: 3.46E-015 atm-m3/mole (3.50E-010 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: 3.647E+004 atm-m3/mole (3.695E+009 Pa-m3/mole)
VP: 1E-015 mm Hg (source: MPBPVP)
WS: 3.82E-020 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 21.69 (KowWin est)
Log Kaw used: -9.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.965
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6135
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5939 (weeks-months)
Biowin4 (Primary Survey Model) : 4.5000 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4853
Biowin6 (MITI Non-Linear Model): 0.9839
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3976
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): 1.97E-018 Pa (1.48E-020 mm Hg)
Log Koa (Koawin est ): 30.965
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.52E+012
Octanol/air (Koa) model: 2.26E+018
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 = 241.8488 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 264.6488 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.531 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.099 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 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: 16.976 (MCI method)
Koc : 6.184E+012 L/kg (Kow method)
Log Koc: 12.791 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.325E-001 L/mol-sec
Kb Half-Life at pH 8: 34.509 days
Kb Half-Life at pH 7: 345.095 days
(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) = 0.2424 days (HL = 1.747 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: 21.69 (estimated)
Volatilization from Water:
Henry LC: 3.46E-015 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.508E+011 hours (2.295E+010 days)
Half-Life from Model Lake : 6.009E+012 hours (2.504E+011 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 0.0186 0.424 1000
Water 17.7 900 1000
Soil 82.3 1.8e+003 1000
Sediment 4.31e-008 8.1e+003 0
Persistence Time: 1.07e+003 hr