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CAS Number: 111-63-7
SMILES : O=C(OC=C)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, ethenyl ester
MOL FOR: C20 H38 O2
MOL WT : 310.52
------------------------------ 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) = 8.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 359.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00247 (Modified Grain method)
Subcooled liquid VP: 7.75E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0103 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0004961
log Kow used: 8.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00036308 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-001 atm-m3/mole (1.10E+004 Pa-m3/mole)
Group Method: 7.56E-002 atm-m3/mole (7.66E+003 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: 1.532E-002 atm-m3/mole (1.552E+003 Pa-m3/mole)
VP: 1.86E-005 mm Hg (source: MPBPVP)
WS: 0.000496 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.59 (KowWin est)
Log Kaw used: 0.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.941
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8823
Biowin2 (Non-Linear Model) : 0.9893
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9515 (weeks )
Biowin4 (Primary Survey Model) : 3.8978 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9417
Biowin6 (MITI Non-Linear Model): 0.9519
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8059
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): 0.0103 Pa (7.75E-005 mm Hg)
Log Koa (Koawin est ): 7.941
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00029
Octanol/air (Koa) model: 2.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0104
Mackay model : 0.0227
Octanol/air (Koa) model: 0.00171
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 47.7549 E-12 cm3/molecule-sec
Half-Life = 0.224 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.688 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0165 (Junge-Pankow, Mackay avg)
0.00171 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.651E+004 L/kg (MCI method)
Log Koc: 4.937 (MCI method)
Koc : 4.082E+005 L/kg (Kow method)
Log Koc: 5.611 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.336E-001 L/mol-sec
Kb Half-Life at pH 8: 60.060 days
Kb Half-Life at pH 7: 1.644 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.751 (BCF = 563.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5075 days (HL = 3.218 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.234 (BCF = 17.16)
Log BAF Arnot-Gobas method (upper trophic) = 2.500 (BAF = 316.3)
log Kow used: 8.59 (estimated)
Volatilization from Water:
Henry LC: 0.0756 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.812 hours
Half-Life from Model Lake : 167.5 hours (6.98 days)
Removal In Wastewater Treatment:
Total removal: 94.05 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.13 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.64 5.2 1000
Water 25.5 360 1000
Soil 70.7 720 1000
Sediment 3.17 3.24e+003 0
Persistence Time: 425 hr