- Double-bond stereo
(2Z)-4-Hydroperoxy-4-oxo-2-butenoic acid
C(=CC(=O)OO)C(=O)O
InChI=1S/C4H4O5/c5-3(6)1-2-4(7)9-8/h1-2,8H,(H,5,6)/b2-1-
KFHHPVVJLXPHJL-UPHRSURJSA-N
CSID:9161459, http://www.chemspider.com/Chemical-Structure.9161459.html (accessed 11:13, Oct 2, 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) = -0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.39 (Adapted Stein & Brown method) Melting Pt (deg C): 70.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00292 (Modified Grain method) Subcooled liquid VP: 0.00792 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): 6.232e+005 log Kow used: -0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7997e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.142E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.52 (KowWin est) Log Kaw used: -9.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.334 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7574 Biowin2 (Non-Linear Model) : 0.8552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2719 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0428 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5128 Biowin6 (MITI Non-Linear Model): 0.4761 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8758 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): 1.06 Pa (0.00792 mm Hg) Log Koa (Koawin est ): 9.334 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E-006 Octanol/air (Koa) model: 0.00053 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000103 Mackay model : 0.000227 Octanol/air (Koa) model: 0.0407 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4290 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 12.3600 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 11.230 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 10.384 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000165 (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 : 4.094E+002 L/mol-sec Kb Half-Life at pH 8: 28.219 minutes Kb Half-Life at pH 7: 4.703 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.52 (estimated) Volatilization from Water: Henry LC: 3.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.967E+008 hours (8.197E+006 days) Half-Life from Model Lake : 2.146E+009 hours (8.943E+007 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 0.00012 21 1000 Water 34.3 208 1000 Soil 65.6 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 388 hr
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