2-Methyl-3-pentanone
CCC(=O)C(C)C
InChI=1S/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
HYTRYEXINDDXJK-UHFFFAOYSA-N
CSID:10791, http://www.chemspider.com/Chemical-Structure.10791.html (accessed 18:42, 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) = 1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 104.57 (Adapted Stein & Brown method) Melting Pt (deg C): -66.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 24.7 (Mean VP of Antoine & Grain methods) BP (exp database): 113.5 deg C VP (exp database): 1.81E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.182e+004 log Kow used: 1.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.55e+004 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18934 mg/L Wat Sol (Exper. database match) = 15500.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-004 atm-m3/mole Group Method: 1.73E-004 atm-m3/mole Exper Database: 1.54E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.754E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.16 (KowWin est) Log Kaw used: -2.201 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7067 Biowin2 (Non-Linear Model) : 0.7565 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9553 (weeks ) Biowin4 (Primary Survey Model) : 3.6810 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5319 Biowin6 (MITI Non-Linear Model): 0.7017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0656 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): 2.41E+003 Pa (18.1 mm Hg) Log Koa (Koawin est ): 3.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-009 Octanol/air (Koa) model: 5.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.49E-008 Mackay model : 9.94E-008 Octanol/air (Koa) model: 4.51E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7467 E-12 cm3/molecule-sec Half-Life = 2.855 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.257 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.22E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.67 Log Koc: 1.067 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 = 0.197 (BCF = 1.574) log Kow used: 1.16 (estimated) Volatilization from Water: Henry LC: 0.000154 atm-m3/mole (Henry experimental database) Half-Life from Model River: 4.826 hours Half-Life from Model Lake : 136.6 hours (5.69 days) Removal In Wastewater Treatment: Total removal: 8.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 7.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.1 68.5 1000 Water 42.7 360 1000 Soil 45.1 720 1000 Sediment 0.0889 3.24e+003 0 Persistence Time: 243 hr
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