Try beta.chemspider
1-Hexen-1-one
CCCCC=C=O
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h5H,2-4H2,1H3
ZMFNQNZKRXIAGJ-UHFFFAOYSA-N
CSID:13467467, http://www.chemspider.com/Chemical-Structure.13467467.html (accessed 17:13, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 68.84 (Adapted Stein & Brown method) Melting Pt (deg C): -83.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 138 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8113 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1133.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.197E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8093 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2806 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9752 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5750 Biowin6 (MITI Non-Linear Model): 0.7367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4432 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): 1.8E+004 Pa (135 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-010 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-009 Mackay model : 1.33E-008 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.7780 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.414 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.68E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.399 Log Koc: 0.973 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 = 0.350 (BCF = 2.237) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 0.0022 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.275 hours Half-Life from Model Lake : 96.98 hours (4.041 days) Removal In Wastewater Treatment: Total removal: 47.71 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.12 percent Total to Air: 46.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.99 2.81 1000 Water 71.4 208 1000 Soil 24.5 416 1000 Sediment 0.149 1.87e+003 0 Persistence Time: 72.8 hr
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