5-Hexen-2-one
CC(=O)CCC=C
InChI=1S/C6H10O/c1-3-4-5-6(2)7/h3H,1,4-5H2,2H3
RNDVGJZUHCKENF-UHFFFAOYSA-N
CSID:7699, http://www.chemspider.com/Chemical-Structure.7699.html (accessed 00:42, Apr 19, 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) = 1.10 Log Kow (Exper. database match) = 1.02 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 117.04 (Adapted Stein & Brown method) Melting Pt (deg C): -56.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 12.5 (Mean VP of Antoine & Grain methods) BP (exp database): 129.5 deg C VP (exp database): 1.05E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.593e+004 log Kow used: 1.02 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11454 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.64E-005 atm-m3/mole Group Method: 3.54E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.013E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.02 (exp database) Log Kaw used: -2.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7077 Biowin2 (Non-Linear Model) : 0.7617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9598 (weeks ) Biowin4 (Primary Survey Model) : 3.6839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6557 Biowin6 (MITI Non-Linear Model): 0.8160 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1960 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): 1.4E+003 Pa (10.5 mm Hg) Log Koa (Koawin est ): 3.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-009 Octanol/air (Koa) model: 7.28E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-008 Mackay model : 1.71E-007 Octanol/air (Koa) model: 5.82E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9062 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.24E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.02 Log Koc: 1.115 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 = 0.085 (BCF = 1.217) log Kow used: 1.02 (expkow database) Volatilization from Water: Henry LC: 3.54E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 17.4 hours Half-Life from Model Lake : 272.8 hours (11.37 days) Removal In Wastewater Treatment: Total removal: 3.75 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 1.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.22 6.1 1000 Water 44.8 360 1000 Soil 53.9 720 1000 Sediment 0.09 3.24e+003 0 Persistence Time: 300 hr
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