- Charge
4-Oxobutanoate
C(CC(=O)[O-])C=O
InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)/p-1
UIUJIQZEACWQSV-UHFFFAOYSA-M
CSID:7822211, http://www.chemspider.com/Chemical-Structure.7822211.html (accessed 06:50, Oct 4, 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) = -0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.09 (Adapted Stein & Brown method) Melting Pt (deg C): 30.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.12 (Modified Grain method) Subcooled liquid VP: 0.134 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): 6.544e+005 log Kow used: -0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-010 atm-m3/mole Group Method: 8.29E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.463E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.42 (KowWin est) Log Kaw used: -7.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0563 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3605 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2827 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0998 Biowin6 (MITI Non-Linear Model): 0.9868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1974 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): 17.9 Pa (0.134 mm Hg) Log Koa (Koawin est ): 7.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-007 Octanol/air (Koa) model: 3.4E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-006 Mackay model : 1.34E-005 Octanol/air (Koa) model: 0.000272 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.8735 E-12 cm3/molecule-sec Half-Life = 0.430 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.75E-006 (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: -0.42 (estimated) Volatilization from Water: Henry LC: 8.29E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.136E+006 hours (2.973E+005 days) Half-Life from Model Lake : 7.785E+007 hours (3.244E+006 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 0.00291 10.3 1000 Water 34.3 208 1000 Soil 65.6 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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