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CAS Number: 52704-36-6
SMILES : CC(=O)C(O)=CC
CHEM :
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0988 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.183e+004
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 493.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.07E-005 atm-m3/mole (5.14E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.962E-007 atm-m3/mole (6.041E-002 Pa-m3/mole)
VP: 0.0988 mm Hg (source: MPBPVP)
WS: 2.18E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -2.683 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.533
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8654
Biowin2 (Non-Linear Model) : 0.9048
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1154 (weeks )
Biowin4 (Primary Survey Model) : 3.8105 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7002
Biowin6 (MITI Non-Linear Model): 0.8235
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3443
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): 11.8 Pa (0.0884 mm Hg)
Log Koa (Koawin est ): 3.533
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E-007
Octanol/air (Koa) model: 8.38E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.19E-006
Mackay model : 2.04E-005
Octanol/air (Koa) model: 6.7E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 78.5880 E-12 cm3/molecule-sec
Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.633 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec
Half-Life = 0.373 Days (at 7E11 mol/cm3)
Half-Life = 8.955 Hrs
Fraction sorbed to airborne particulates (phi):
1.48E-005 (Junge-Pankow, Mackay avg)
6.7E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 15.12 L/kg (Kow method)
Log Koc: 1.179 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.1842 days (HL = 0.06544 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.157 (BCF = 1.434)
Log BAF Arnot-Gobas method (upper trophic) = 0.157 (BAF = 1.434)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 5.07E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.58 hours
Half-Life from Model Lake : 221.1 hours (9.212 days)
Removal In Wastewater Treatment:
Total removal: 4.48 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 2.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.623 2.39 1000
Water 49.2 360 1000
Soil 50.1 720 1000
Sediment 0.0921 3.24e+003 0
Persistence Time: 264 hr