3-Methyl-2-butanone
CC(C)C(=O)C
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
SYBYTAAJFKOIEJ-UHFFFAOYSA-N
CSID:10777, http://www.chemspider.com/Chemical-Structure.10777.html (accessed 17:19, Dec 3, 2023)
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) = 0.67 Log Kow (Exper. database match) = 0.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 80.27 (Adapted Stein & Brown method) Melting Pt (deg C): -79.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 54.5 (Mean VP of Antoine & Grain methods) MP (exp database): -92 deg C BP (exp database): 94.3 deg C VP (exp database): 5.22E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.436e+004 log Kow used: 0.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.08e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56070 mg/L Wat Sol (Exper. database match) = 60800.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.73E-005 atm-m3/mole Group Method: 1.23E-004 atm-m3/mole Exper Database: 9.73E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.535E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (exp database) Log Kaw used: -2.400 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.240 Log Koa (experimental database): 3.040 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7134 Biowin2 (Non-Linear Model) : 0.7913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9863 (weeks ) Biowin4 (Primary Survey Model) : 3.7012 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5242 Biowin6 (MITI Non-Linear Model): 0.6966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0396 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): 6.96E+003 Pa (52.2 mm Hg) Log Koa (Exp database): 3.040 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E-010 Octanol/air (Koa) model: 2.69E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.56E-008 Mackay model : 3.45E-008 Octanol/air (Koa) model: 2.15E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 2.6178 E-12 cm3/molecule-sec Half-Life = 4.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 49.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.5E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.04 Log Koc: 0.781 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: 0.84 (expkow database) Volatilization from Water: Henry LC: 9.73E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 6.531 hours Half-Life from Model Lake : 149.1 hours (6.211 days) Removal In Wastewater Treatment: Total removal: 6.57 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.71 percent Total to Air: 4.77 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.6 89.4 1000 Water 44 360 1000 Soil 44.3 720 1000 Sediment 0.0858 3.24e+003 0 Persistence Time: 265 hr
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