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CAS Number: 1070-35-5
SMILES : CC(=O)CCC(=O)OCC=C
CHEM : prop-2-enyl 4-oxopentanoate
MOL FOR: C8 H12 O3
MOL WT : 156.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 208.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.237 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 31.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.013e+004
log Kow used: 0.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19928 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 : 2.06E-007 atm-m3/mole (2.08E-002 Pa-m3/mole)
Group Method: 3.01E-008 atm-m3/mole (3.05E-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: 2.419E-006 atm-m3/mole (2.452E-001 Pa-m3/mole)
VP: 0.237 mm Hg (source: MPBPVP)
WS: 2.01E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.64 (KowWin est)
Log Kaw used: -5.075 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.715
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8542
Biowin2 (Non-Linear Model) : 0.9881
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9718 (weeks )
Biowin4 (Primary Survey Model) : 3.8291 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8762
Biowin6 (MITI Non-Linear Model): 0.9364
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3939
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): 29.1 Pa (0.218 mm Hg)
Log Koa (Koawin est ): 5.715
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-007
Octanol/air (Koa) model: 1.27E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.73E-006
Mackay model : 8.26E-006
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.8872 E-12 cm3/molecule-sec
Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.295 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
5.99E-006 (Junge-Pankow, Mackay avg)
1.02E-005 (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 : 25.65 L/kg (Kow method)
Log Koc: 1.409 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.281E-001 L/mol-sec
Kb Half-Life at pH 8: 62.630 days
Kb Half-Life at pH 7: 1.715 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) = -2.0665 days (HL = 0.00858 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.004 (BCF = 1.009)
Log BAF Arnot-Gobas method (upper trophic) = 0.004 (BAF = 1.009)
log Kow used: 0.64 (estimated)
Volatilization from Water:
Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.431E+004 hours (1013 days)
Half-Life from Model Lake : 2.653E+005 hours (1.105E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.345 6.25 1000
Water 34.7 360 1000
Soil 64.9 720 1000
Sediment 0.0782 3.24e+003 0
Persistence Time: 486 hr