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- Charge
3-Methyl-2-oxobutanoate
CC(C)C(=O)C(=O)[O-]
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)/p-1
QHKABHOOEWYVLI-UHFFFAOYSA-M
CSID:4375810, http://www.chemspider.com/Chemical-Structure.4375810.html (accessed 23:45, Feb 2, 2025)
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) = -0.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.56 (Adapted Stein & Brown method) Melting Pt (deg C): 30.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21 (Modified Grain method) MP (exp database): 31.5 deg C BP (exp database): 170.5 deg C Subcooled liquid VP: 1.39 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.968e+005 log Kow used: -0.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4943e+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 : 3.84E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.721E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.33 (KowWin est) Log Kaw used: -6.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7650 Biowin2 (Non-Linear Model) : 0.8811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3072 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0658 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4980 Biowin6 (MITI Non-Linear Model): 0.5615 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6979 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): 185 Pa (1.39 mm Hg) Log Koa (Koawin est ): 6.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-008 Octanol/air (Koa) model: 7.31E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-007 Mackay model : 1.29E-006 Octanol/air (Koa) model: 5.85E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0358 E-12 cm3/molecule-sec Half-Life = 3.523 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.279 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.4E-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: -0.33 (estimated) Volatilization from Water: Henry LC: 3.84E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.643E+005 hours (6846 days) Half-Life from Model Lake : 1.792E+006 hours (7.469E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.133 84.6 1000 Water 34.4 208 1000 Soil 65.4 416 1000 Sediment 0.0598 1.87e+003 0 Persistence Time: 384 hr
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