2,2'-[1,2-Ethanediylbis(oxy-4,1-phenylene)]disuccinic acid
c1cc(ccc1C(CC(=O)O)C(=O)O)OCCOc2ccc(cc2)C(CC(=O)O)C(=O)O
InChI=1S/C22H22O10/c23-19(24)11-17(21(27)28)13-1-5-15(6-2-13)31-9-10-32-16-7-3-14(4-8-16)18(22(29)30)12-20(25)26/h1-8,17-18H,9-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
HCPDOMFJPYSCGA-UHFFFAOYSA-N
CSID:4332549, http://www.chemspider.com/Chemical-Structure.4332549.html (accessed 00:56, Apr 20, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.14 (Adapted Stein & Brown method) Melting Pt (deg C): 296.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-016 (Modified Grain method) Subcooled liquid VP: 5.67E-013 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): 232.2 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40116 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 : 1.20E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.343E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -24.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1989 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4051 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7631 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7431 Biowin6 (MITI Non-Linear Model): 0.5065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1170 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): 7.56E-011 Pa (5.67E-013 mm Hg) Log Koa (Koawin est ): 25.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.97E+004 Octanol/air (Koa) model: 1.35E+013 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 = 73.1529 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.755 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.475E+005 Log Koc: 5.651 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: 1.43 (estimated) Volatilization from Water: Henry LC: 1.2E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.031E+023 hours (4.295E+021 days) Half-Life from Model Lake : 1.125E+024 hours (4.686E+022 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.37e-012 3.51 1000 Water 27.7 208 1000 Soil 72.2 416 1000 Sediment 0.0594 1.87e+003 0 Persistence Time: 416 hr
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