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Methyl 2,2-dimethyl-3-oxobutanoate
CC(=O)C(C)(C)C(=O)OC
InChI=1S/C7H12O3/c1-5(8)7(2,3)6(9)10-4/h1-4H3
LVSDLZIEHYYLTC-UHFFFAOYSA-N
CSID:87517, http://www.chemspider.com/Chemical-Structure.87517.html (accessed 04:40, May 15, 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) = 0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.08 (Adapted Stein & Brown method) Melting Pt (deg C): -12.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.681e+004 log Kow used: 0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5069e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.443E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.18 (KowWin est) Log Kaw used: -5.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6760 Biowin2 (Non-Linear Model) : 0.9461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7862 (weeks ) Biowin4 (Primary Survey Model) : 3.6930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8140 Biowin6 (MITI Non-Linear Model): 0.8928 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0365 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): 197 Pa (1.48 mm Hg) Log Koa (Koawin est ): 5.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E-008 Octanol/air (Koa) model: 4.37E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.49E-007 Mackay model : 1.22E-006 Octanol/air (Koa) model: 3.49E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.3804 E-12 cm3/molecule-sec Half-Life = 7.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 92.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.83E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.628 Log Koc: 0.420 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.18 (estimated) Volatilization from Water: Henry LC: 2.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3381 hours (140.9 days) Half-Life from Model Lake : 3.698E+004 hours (1541 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.94 186 1000 Water 41.2 360 1000 Soil 55.7 720 1000 Sediment 0.0765 3.24e+003 0 Persistence Time: 466 hr
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