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CAS Number: 3102-33-8
SMILES : O=C(C)C=CC
CHEM : 3-PENTEN-2-ONE, (E)-
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ 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) = 0.82
Log Kow (Exper. database match) = 0.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 102.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -68.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.3 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.3E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 122 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.618e+004
log Kow used: 0.52 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8179.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-005 atm-m3/mole (4.15E+000 Pa-m3/mole)
Group Method: 1.34E-005 atm-m3/mole (1.36E+000 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: 4.146E-005 atm-m3/mole (4.201E+000 Pa-m3/mole)
VP: 17.3 mm Hg (source: MPBPVP)
WS: 4.62E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (exp database)
Log Kaw used: -2.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.296
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7143
Biowin2 (Non-Linear Model) : 0.7960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9908 (weeks )
Biowin4 (Primary Survey Model) : 3.7042 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5928
Biowin6 (MITI Non-Linear Model): 0.7363
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1380
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): 2.15E+003 Pa (16.1 mm Hg)
Log Koa (Koawin est ): 3.296
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-009
Octanol/air (Koa) model: 4.85E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-008
Mackay model : 1.12E-007
Octanol/air (Koa) model: 3.88E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 50.9980 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 57.8380 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.517 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
8.11E-008 (Junge-Pankow, Mackay avg)
3.88E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.219 L/kg (MCI method)
Log Koc: 0.915 (MCI method)
Koc : 25.6 L/kg (Kow method)
Log Koc: 1.408 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0851 days (HL = 0.0822 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.065 (BCF = 1.163)
Log BAF Arnot-Gobas method (upper trophic) = 0.065 (BAF = 1.163)
log Kow used: 0.52 (expkow database)
Volatilization from Water:
Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.01 hours (1.709 days)
Half-Life from Model Lake : 524.3 hours (21.85 days)
Removal In Wastewater Treatment:
Total removal: 2.59 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.567 3.62 1000
Water 41.4 360 1000
Soil 58 720 1000
Sediment 0.09 3.24e+003 0
Persistence Time: 344 hr