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CAS Number: 106-91-2
SMILES : O=C(OCC(O1)C1)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, oxiranylmethyl ester
MOL FOR: C7 H10 O3
MOL WT : 142.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 172.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.622 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 82.9 (Mean VP of Antoine & Grain methods)
BP (exp database): 189 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.652e+004
log Kow used: 0.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49113 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.14E-007 atm-m3/mole (3.18E-002 Pa-m3/mole)
Group Method: 1.14E-007 atm-m3/mole (1.16E-002 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: 7.043E-006 atm-m3/mole (7.136E-001 Pa-m3/mole)
VP: 0.622 mm Hg (source: MPBPVP)
WS: 1.65E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.81 (KowWin est)
Log Kaw used: -4.892 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.702
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5067
Biowin2 (Non-Linear Model) : 0.8376
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0166 (weeks )
Biowin4 (Primary Survey Model) : 3.8619 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7288
Biowin6 (MITI Non-Linear Model): 0.7980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4695
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): 75.5 Pa (0.566 mm Hg)
Log Koa (Koawin est ): 5.702
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.98E-008
Octanol/air (Koa) model: 1.24E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.44E-006
Mackay model : 3.18E-006
Octanol/air (Koa) model: 9.89E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.4623 E-12 cm3/molecule-sec
Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.273 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
2.31E-006 (Junge-Pankow, Mackay avg)
9.89E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 16.48 L/kg (Kow method)
Log Koc: 1.217 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.000E-003 L/mol-sec
Kb Half-Life at pH 8: 3.138 years
Kb Half-Life at pH 7: 31.376 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 2.214E-004 L/mol-sec
Ka Half-Life at pH 7: 992.160 years
(Total Ka applies to epoxide(s) only)
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) = -1.8591 days (HL = 0.01383 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.054 (BCF = 1.132)
Log BAF Arnot-Gobas method (upper trophic) = 0.054 (BAF = 1.132)
log Kow used: 0.81 (estimated)
Volatilization from Water:
Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2224 hours (92.68 days)
Half-Life from Model Lake : 2.437E+004 hours (1015 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.869 8.26 1000
Water 38.7 360 1000
Soil 60.3 720 1000
Sediment 0.0872 3.24e+003 0
Persistence Time: 395 hr