Try beta.chemspider
3-Octen-2-one
CCCCC=CC(=O)C
InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3
ZCFOBLITZWHNNC-UHFFFAOYSA-N
CSID:14725, http://www.chemspider.com/Chemical-Structure.14725.html (accessed 16:27, Apr 24, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.18 (Adapted Stein & Brown method) Melting Pt (deg C): -31.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.08 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1045 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 300.48 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 : 9.58E-005 atm-m3/mole Group Method: 4.55E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.305E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -2.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8027 Biowin2 (Non-Linear Model) : 0.9313 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1961 (weeks ) Biowin4 (Primary Survey Model) : 3.9125 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6159 Biowin6 (MITI Non-Linear Model): 0.7503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1018 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): 252 Pa (1.89 mm Hg) Log Koa (Koawin est ): 4.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.19E-008 Octanol/air (Koa) model: 1.22E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.3E-007 Mackay model : 9.52E-007 Octanol/air (Koa) model: 9.77E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.7400 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 61.5800 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.345 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.084 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): 6.91E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.29 Log Koc: 1.646 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 = 1.066 (BCF = 11.65) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 15.6 hours Half-Life from Model Lake : 264.4 hours (11.02 days) Removal In Wastewater Treatment: Total removal: 4.95 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.48 percent Total to Air: 2.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.522 3.72 1000 Water 27.9 360 1000 Soil 71.4 720 1000 Sediment 0.142 3.24e+003 0 Persistence Time: 395 hr
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