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3-Bromo-2-oxopentanedioate
C(C(C(=O)C(=O)[O-])Br)C(=O)[O-]
InChI=1S/C5H5BrO5/c6-2(1-3(7)8)4(9)5(10)11/h2H,1H2,(H,7,8)(H,10,11)/p-2
QFGLEMGINFKMPT-UHFFFAOYSA-L
CSID:14597318, http://www.chemspider.com/Chemical-Structure.14597318.html (accessed 17:16, Apr 30, 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) = -1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.32 (Adapted Stein & Brown method) Melting Pt (deg C): 132.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-006 (Modified Grain method) Subcooled liquid VP: 9.87E-005 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): 1e+006 log Kow used: -1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5223e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.419E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.81 (KowWin est) Log Kaw used: -12.994 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7396 Biowin2 (Non-Linear Model) : 0.0341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4601 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3296 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5006 Biowin6 (MITI Non-Linear Model): 0.1271 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4289 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): 0.0132 Pa (9.87E-005 mm Hg) Log Koa (Koawin est ): 11.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000228 Octanol/air (Koa) model: 0.0375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00817 Mackay model : 0.0179 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7127 E-12 cm3/molecule-sec Half-Life = 2.881 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 34.571 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.013 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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: -1.81 (estimated) Volatilization from Water: Henry LC: 2.48E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.541E+011 hours (1.476E+010 days) Half-Life from Model Lake : 3.863E+012 hours (1.61E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.82e-008 69.1 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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