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2,2'-[1,2-Ethanediylbis(oxycarbonyl)]dibenzoic acid
c1ccc(c(c1)C(=O)O)C(=O)OCCOC(=O)c2ccccc2C(=O)O
InChI=1S/C18H14O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h1-8H,9-10H2,(H,19,20)(H,21,22)
KJDIOINTBBPCAD-UHFFFAOYSA-N
CSID:2029366, http://www.chemspider.com/Chemical-Structure.2029366.html (accessed 05:05, Apr 30, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.51 (Adapted Stein & Brown method) Melting Pt (deg C): 220.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.98E-011 (Modified Grain method) Subcooled liquid VP: 9.87E-009 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): 49.93 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 533 mg/L (22 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 512.85 mg/L Wat Sol (Exper. database match) = 533.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.80E-018 atm-m3/mole Group Method: 1.02E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.535E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -15.444 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2790 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8635 (weeks ) Biowin4 (Primary Survey Model) : 3.8042 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2522 Biowin6 (MITI Non-Linear Model): 0.9778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9995 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): 1.32E-006 Pa (9.87E-009 mm Hg) Log Koa (Koawin est ): 17.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28 Octanol/air (Koa) model: 1.67E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.0601 E-12 cm3/molecule-sec Half-Life = 2.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 716 Log Koc: 2.855 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.645E-001 L/mol-sec Kb Half-Life at pH 8: 48.770 days Kb Half-Life at pH 7: 1.335 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.02E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.087E+016 hours (4.527E+014 days) Half-Life from Model Lake : 1.185E+017 hours (4.939E+015 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 2.46e-010 50.7 1000 Water 19.3 360 1000 Soil 80.5 720 1000 Sediment 0.114 3.24e+003 0 Persistence Time: 746 hr
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