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CAS Number: 53774-20-2
SMILES : CC(C=C)C(=O)O
CHEM :
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ 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) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 173.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 175 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.04e+004
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54606 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.55E-007 atm-m3/mole (9.67E-002 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: 8.460E-006 atm-m3/mole (8.572E-001 Pa-m3/mole)
VP: 1.31 mm Hg (source: MPBPVP)
WS: 2.04E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -4.408 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.758
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7726
Biowin2 (Non-Linear Model) : 0.9029
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3425 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0889 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5638
Biowin6 (MITI Non-Linear Model): 0.6846
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5569
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): 159 Pa (1.19 mm Hg)
Log Koa (Koawin est ): 5.758
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.89E-008
Octanol/air (Koa) model: 1.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.83E-007
Mackay model : 1.51E-006
Octanol/air (Koa) model: 1.12E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.4423 E-12 cm3/molecule-sec
Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.513 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):
1.1E-006 (Junge-Pankow, Mackay avg)
1.12E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.296 L/kg (MCI method)
Log Koc: 0.633 (MCI method)
Koc : 7.988 L/kg (Kow method)
Log Koc: 0.902 (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) = -0.6481 days (HL = 0.2248 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.477 (BCF = 3.002)
Log BAF Arnot-Gobas method (upper trophic) = 0.477 (BAF = 3.002)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 9.55E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 614.5 hours (25.6 days)
Half-Life from Model Lake : 6787 hours (282.8 days)
Removal In Wastewater Treatment:
Total removal: 1.99 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.21 6.48 1000
Water 40.3 208 1000
Soil 58.4 416 1000
Sediment 0.0763 1.87e+003 0
Persistence Time: 242 hr