- Double-bond stereo
(2E,4Z)-4-(2-Methoxy-2-oxoethylidene)-2-pentenedioic acid
COC(=O)/C=C(/C=C/C(=O)O)\C(=O)O
InChI=1S/C8H8O6/c1-14-7(11)4-5(8(12)13)2-3-6(9)10/h2-4H,1H3,(H,9,10)(H,12,13)/b3-2+,5-4-
BRLKMQDUIDXWEA-IAROGAJJSA-N
CSID:4740879, http://www.chemspider.com/Chemical-Structure.4740879.html (accessed 02:01, Apr 18, 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) = 0.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.00 (Adapted Stein & Brown method) Melting Pt (deg C): 137.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.87E-006 (Modified Grain method) Subcooled liquid VP: 5.2E-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): 4.766e+004 log Kow used: 0.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8876e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.138E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.42 (KowWin est) Log Kaw used: -12.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9718 Biowin2 (Non-Linear Model) : 0.9961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6263 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5591 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8417 Biowin6 (MITI Non-Linear Model): 0.8275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0813 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): 0.00693 Pa (5.2E-005 mm Hg) Log Koa (Koawin est ): 13.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000433 Octanol/air (Koa) model: 6.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0154 Mackay model : 0.0335 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.4038 E-12 cm3/molecule-sec Half-Life = 1.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.649 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): 0.0244 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.06 Log Koc: 1.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.604E-003 L/mol-sec Kb Half-Life at pH 8: 3.326 years Kb Half-Life at pH 7: 33.258 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.42 (estimated) Volatilization from Water: Henry LC: 2.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.236E+011 hours (1.348E+010 days) Half-Life from Model Lake : 3.53E+012 hours (1.471E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 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 9.09e-008 15.1 1000 Water 33.4 208 1000 Soil 66.5 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 391 hr
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