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- Charge
5-Oxopentanoate
C(CC=O)CC(=O)[O-]
InChI=1S/C5H8O3/c6-4-2-1-3-5(7)8/h4H,1-3H2,(H,7,8)/p-1
VBKPPDYGFUZOAJ-UHFFFAOYSA-M
CSID:7827524, http://www.chemspider.com/Chemical-Structure.7827524.html (accessed 17:27, Jan 3, 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) = 0.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 236.71 (Adapted Stein & Brown method) Melting Pt (deg C): 41.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0371 (Modified Grain method) Subcooled liquid VP: 0.0525 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): 2.24e+005 log Kow used: 0.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7752e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.89E-010 atm-m3/mole Group Method: 1.17E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.531E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.07 (KowWin est) Log Kaw used: -7.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0496 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3295 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2624 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1075 Biowin6 (MITI Non-Linear Model): 0.9871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2234 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): 7 Pa (0.0525 mm Hg) Log Koa (Koawin est ): 7.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E-007 Octanol/air (Koa) model: 7.94E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.55E-005 Mackay model : 3.43E-005 Octanol/air (Koa) model: 0.000635 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4836 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.670 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.49E-005 (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: 0.07 (estimated) Volatilization from Water: Henry LC: 1.17E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.392E+006 hours (2.247E+005 days) Half-Life from Model Lake : 5.883E+007 hours (2.451E+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 0.00409 9.34 1000 Water 34 208 1000 Soil 65.9 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 388 hr
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