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- Double-bond stereo
Bis[2-hydroxy-5-(methoxycarbonyl)benzyl] (2E)-2-butenedioate
COC(=O)c1ccc(c(c1)COC(=O)/C=C/C(=O)OCc2cc(ccc2O)C(=O)OC)O
InChI=1S/C22H20O10/c1-29-21(27)13-3-5-17(23)15(9-13)11-31-19(25)7-8-20(26)32-12-16-10-14(22(28)30-2)4-6-18(16)24/h3-10,23-24H,11-12H2,1-2H3/b8-7+
GDWJHSUHPTVKGD-BQYQJAHWSA-N
CSID:4947476, http://www.chemspider.com/Chemical-Structure.4947476.html (accessed 09:09, Apr 26, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.85 (Adapted Stein & Brown method) Melting Pt (deg C): 234.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-013 (Modified Grain method) Subcooled liquid VP: 2.23E-011 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): 0.6748 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-022 atm-m3/mole Group Method: 3.88E-025 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.057E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -19.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4643 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8907 (weeks ) Biowin4 (Primary Survey Model) : 4.2018 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8446 Biowin6 (MITI Non-Linear Model): 0.7360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7915 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): 2.97E-009 Pa (2.23E-011 mm Hg) Log Koa (Koawin est ): 24.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E+003 Octanol/air (Koa) model: 6.46E+011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.7028 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 37.6338 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.411 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.291E+006 Log Koc: 6.111 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.608E+000 L/mol-sec Kb Half-Life at pH 8: 3.076 days Kb Half-Life at pH 7: 30.759 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.870 (BCF = 741.2) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 3.88E-025 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.181E+021 hours (1.325E+020 days) Half-Life from Model Lake : 3.47E+022 hours (1.446E+021 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 3.9e-013 6.84 1000 Water 14.3 360 1000 Soil 78.2 720 1000 Sediment 7.47 3.24e+003 0 Persistence Time: 841 hr
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