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- Double-bond stereo
(2E)-5-Oxo-2-hexenedioic acid
C(/C=C/C(=O)O)C(=O)C(=O)O
InChI=1S/C6H6O5/c7-4(6(10)11)2-1-3-5(8)9/h1,3H,2H2,(H,8,9)(H,10,11)/b3-1+
OOEDHTCVMHDXRH-HNQUOIGGSA-N
CSID:4697481, http://www.chemspider.com/Chemical-Structure.4697481.html (accessed 05:05, Jun 1, 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): 339.73 (Adapted Stein & Brown method) Melting Pt (deg C): 117.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-005 (Modified Grain method) Subcooled liquid VP: 0.000231 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) = 1e+006 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 : 1.34E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.783E-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: -12.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.451 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8177 Biowin2 (Non-Linear Model) : 0.8859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5790 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3908 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6659 Biowin6 (MITI Non-Linear Model): 0.6719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0886 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): 0.0308 Pa (0.000231 mm Hg) Log Koa (Koawin est ): 10.451 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.74E-005 Octanol/air (Koa) model: 0.00693 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00351 Mackay model : 0.00773 Octanol/air (Koa) model: 0.357 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4805 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 24.1405 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.975 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.317 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00562 (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: 1.34E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.494E+010 hours (2.289E+009 days) Half-Life from Model Lake : 5.993E+011 hours (2.497E+010 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 4.74e-007 9.58 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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