3-Buten-2-one
CC(=O)C=C
InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
FUSUHKVFWTUUBE-UHFFFAOYSA-N
CSID:6322, http://www.chemspider.com/Chemical-Structure.6322.html (accessed 13:23, Apr 16, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 68.48 (Adapted Stein & Brown method) Melting Pt (deg C): -81.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 91.3 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 81.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.063e+004 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10977 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 : 2.61E-005 atm-m3/mole Group Method: 1.38E-005 atm-m3/mole Exper Database: 4.65E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.389E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -2.721 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7210 Biowin2 (Non-Linear Model) : 0.8264 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0218 (weeks ) Biowin4 (Primary Survey Model) : 3.7244 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6403 Biowin6 (MITI Non-Linear Model): 0.8085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1441 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): 1.18E+004 Pa (88.5 mm Hg) Log Koa (Koawin est ): 3.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E-010 Octanol/air (Koa) model: 3.32E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.18E-009 Mackay model : 2.03E-008 Octanol/air (Koa) model: 2.66E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.7720 E-12 cm3/molecule-sec Half-Life = 0.450 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.399 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.472500 E-17 cm3/molecule-sec Half-Life = 2.425 Days (at 7E11 mol/cm3) Half-Life = 58.209 Hrs Fraction sorbed to airborne particulates (phi): 1.48E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.827 Log Koc: 0.583 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: 0.41 (estimated) Volatilization from Water: Henry LC: 4.65E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 11.4 hours Half-Life from Model Lake : 194.5 hours (8.105 days) Removal In Wastewater Treatment: Total removal: 4.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 2.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.41 11 1000 Water 48.2 360 1000 Soil 49.3 720 1000 Sediment 0.0903 3.24e+003 0 Persistence Time: 275 hr
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