SMILES : O=C(C=CC)C
CHEM : 3-Penten-2-one
CAS NUM: 000625-33-2
MOL FOR: C5 H8 O1
MOL WT : 84.12
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
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 (MPBPWIN v1.42):
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)
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 v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.10E-005 atm-m3/mole
Group Method: 1.34E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 4.146E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.059
Log Koc: 0.849
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 62.79 hours (2.616 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 0.631 3.62 1000
Water 47.3 360 1000
Soil 52 720 1000
Sediment 0.0893 3.24e+003 0
Persistence Time: 317 hr