2-Oxopropyl acetate
CC(=O)COC(=O)C
InChI=1S/C5H8O3/c1-4(6)3-8-5(2)7/h3H2,1-2H3
DBERHVIZRVGDFO-UHFFFAOYSA-N
CSID:11105, http://www.chemspider.com/Chemical-Structure.11105.html (accessed 23:03, Apr 18, 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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 147.34 (Adapted Stein & Brown method) Melting Pt (deg C): -31.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods) BP (exp database): 171 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.519e+005 log Kow used: -0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.8475e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.35E-007 atm-m3/mole Group Method: 2.74E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.499E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -4.467 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8733 Biowin2 (Non-Linear Model) : 0.9932 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0603 (weeks ) Biowin4 (Primary Survey Model) : 3.8869 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8784 Biowin6 (MITI Non-Linear Model): 0.9489 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4829 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): 180 Pa (1.35 mm Hg) Log Koa (Koawin est ): 4.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E-008 Octanol/air (Koa) model: 4.65E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.02E-007 Mackay model : 1.33E-006 Octanol/air (Koa) model: 3.72E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.2650 E-12 cm3/molecule-sec Half-Life = 8.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 101.467 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.68E-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]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.19 (estimated) Volatilization from Water: Henry LC: 8.35E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 756.7 hours (31.53 days) Half-Life from Model Lake : 8345 hours (347.7 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.36 203 1000 Water 43.8 360 1000 Soil 50.7 720 1000 Sediment 0.0807 3.24e+003 0 Persistence Time: 402 hr
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