- Double-bond stereo
(3Z)-1,3-Butadiene-1,1,4-tricarboxylic acid
C(=C\C(=O)O)\C=C(C(=O)O)C(=O)O
InChI=1S/C7H6O6/c8-5(9)3-1-2-4(6(10)11)7(12)13/h1-3H,(H,8,9)(H,10,11)(H,12,13)/b3-1-
SLUDRBHRUDRZJZ-IWQZZHSRSA-N
CSID:4444225, http://www.chemspider.com/Chemical-Structure.4444225.html (accessed 22:57, Apr 19, 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) = -0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.05 (Adapted Stein & Brown method) Melting Pt (deg C): 165.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.93E-007 (Modified Grain method) Subcooled liquid VP: 8.29E-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): 7.366e+005 log Kow used: -0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8479e+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 : 7.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.741E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.89 (KowWin est) Log Kaw used: -15.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8770 Biowin2 (Non-Linear Model) : 0.9085 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.8817 (days ) Biowin4 (Primary Survey Model) : 4.7359 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7205 Biowin6 (MITI Non-Linear Model): 0.6552 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1758 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): 0.00111 Pa (8.29E-006 mm Hg) Log Koa (Koawin est ): 14.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00271 Octanol/air (Koa) model: 96.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0893 Mackay model : 0.178 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7062 E-12 cm3/molecule-sec Half-Life = 1.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.224 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.3 Log Koc: 2.035 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: -0.89 (estimated) Volatilization from Water: Henry LC: 7.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.997E+013 hours (4.165E+012 days) Half-Life from Model Lake : 1.091E+015 hours (4.544E+013 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 9.95e-010 14.9 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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