3-Hydroxy-3-methyl-2-butanone
CC(=O)C(C)(C)O
InChI=1S/C5H10O2/c1-4(6)5(2,3)7/h7H,1-3H3
BNDRWEVUODOUDW-UHFFFAOYSA-N
CSID:7963, http://www.chemspider.com/Chemical-Structure.7963.html (accessed 18:30, Apr 16, 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) = 0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 140.65 (Adapted Stein & Brown method) Melting Pt (deg C): -22.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.29 (Mean VP of Antoine & Grain methods) BP (exp database): 140.5 deg C VP (exp database): 6.19E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.13e+005 log Kow used: 0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2028e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.832E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.09 (KowWin est) Log Kaw used: -3.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5218 Biowin2 (Non-Linear Model) : 0.3503 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7389 (weeks-months) Biowin4 (Primary Survey Model) : 3.5247 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5949 Biowin6 (MITI Non-Linear Model): 0.7043 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1288 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 825 Pa (6.19 mm Hg) Log Koa (Koawin est ): 3.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.63E-009 Octanol/air (Koa) model: 5.43E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.31E-007 Mackay model : 2.91E-007 Octanol/air (Koa) model: 4.35E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3028 E-12 cm3/molecule-sec Half-Life = 8.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 98.520 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.11E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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: 0.09 (estimated) Volatilization from Water: Henry LC: 1.36E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 44.54 hours (1.856 days) Half-Life from Model Lake : 570.6 hours (23.78 days) Removal In Wastewater Treatment: Total removal: 2.59 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.28 273 1000 Water 51.9 900 1000 Soil 41.7 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 536 hr
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