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(1E)-4-Oxo-1-butene-1,2,4-tricarboxylate
C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)C(=O)[O-]
InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/p-3/b3-2+
ODTDYYZJDQGKQT-NSCUHMNNSA-K
CSID:20117994, http://www.chemspider.com/Chemical-Structure.20117994.html (accessed 13:49, May 21, 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) = -1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.15 (Adapted Stein & Brown method) Melting Pt (deg C): 174.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.93E-008 (Modified Grain method) Subcooled liquid VP: 2.83E-006 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: -1.47 (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 : 6.27E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.109E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.47 (KowWin est) Log Kaw used: -17.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8694 Biowin2 (Non-Linear Model) : 0.8877 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8463 (days ) Biowin4 (Primary Survey Model) : 4.7128 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7099 Biowin6 (MITI Non-Linear Model): 0.6347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3489 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): 0.000377 Pa (2.83E-006 mm Hg) Log Koa (Koawin est ): 16.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00795 Octanol/air (Koa) model: 3.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.223 Mackay model : 0.389 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9058 E-12 cm3/molecule-sec Half-Life = 0.829 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.945 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.07 Log Koc: 1.044 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: -1.47 (estimated) Volatilization from Water: Henry LC: 6.27E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.328E+016 hours (5.531E+014 days) Half-Life from Model Lake : 1.448E+017 hours (6.034E+015 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 9.55e-012 10.9 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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