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CAS Number: 140-03-4
SMILES : O=C(OC(CCCCCC)CC=CCCCCCCCC(=O)OC)C
CHEM : 9-Octadecenoic acid, 12-(acetyloxy)-, methyl ester, R-(Z) -
MOL FOR: C21 H38 O4
MOL WT : 354.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 378.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00374 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002368
log Kow used: 7.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0055922 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.42E-005 atm-m3/mole (3.46E+000 Pa-m3/mole)
Group Method: 4.77E-006 atm-m3/mole (4.83E-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: 5.516E-003 atm-m3/mole (5.589E+002 Pa-m3/mole)
VP: 2.8E-005 mm Hg (source: MPBPVP)
WS: 0.00237 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.48 (KowWin est)
Log Kaw used: -2.854 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.334
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0356
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9945 (weeks )
Biowin4 (Primary Survey Model) : 4.0632 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9502
Biowin6 (MITI Non-Linear Model): 0.9417
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6483
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): 0.00373 Pa (2.8E-005 mm Hg)
Log Koa (Koawin est ): 10.334
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000804
Octanol/air (Koa) model: 0.0053
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0282
Mackay model : 0.0604
Octanol/air (Koa) model: 0.298
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.0431 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.6431 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.645 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.499 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):
0.0443 (Junge-Pankow, Mackay avg)
0.298 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.048E+004 L/kg (MCI method)
Log Koc: 4.311 (MCI method)
Koc : 8.537E+004 L/kg (Kow method)
Log Koc: 4.931 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.914E-002 L/mol-sec
Kb Half-Life at pH 8: 135.634 days
Kb Half-Life at pH 7: 3.713 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.291 (BCF = 1954 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5772 days (HL = 0.2648 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.201 (BCF = 15.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.228 (BAF = 16.9)
log Kow used: 7.48 (estimated)
Volatilization from Water:
Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 233 hours (9.71 days)
Half-Life from Model Lake : 2700 hours (112.5 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.19 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 0.126 1.29 1000
Water 22.9 360 1000
Soil 71.4 720 1000
Sediment 5.53 3.24e+003 0
Persistence Time: 486 hr