Try beta.chemspider
Dimethyl 2,2'-[1,4-phenylenebis(oxy)]diacetate
COC(=O)COc1ccc(cc1)OCC(=O)OC
InChI=1S/C12H14O6/c1-15-11(13)7-17-9-3-5-10(6-4-9)18-8-12(14)16-2/h3-6H,7-8H2,1-2H3
ILUGKFJEEHCOJJ-UHFFFAOYSA-N
CSID:4926717, http://www.chemspider.com/Chemical-Structure.4926717.html (accessed 05:57, May 3, 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) = 1.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 312.90 (Adapted Stein & Brown method) Melting Pt (deg C): 29.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000895 (Modified Grain method) Subcooled liquid VP: 0.000981 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): 1972 log Kow used: 1.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1153.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-009 atm-m3/mole Group Method: 1.69E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.518E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.24 (KowWin est) Log Kaw used: -6.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.899 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2387 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8015 (weeks ) Biowin4 (Primary Survey Model) : 4.0931 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1662 Biowin6 (MITI Non-Linear Model): 0.9837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0469 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): 0.131 Pa (0.000981 mm Hg) Log Koa (Koawin est ): 7.899 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.29E-005 Octanol/air (Koa) model: 1.95E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000828 Mackay model : 0.00183 Octanol/air (Koa) model: 0.00155 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.5687 E-12 cm3/molecule-sec Half-Life = 0.474 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.687 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.87 Log Koc: 1.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.905E+000 L/mol-sec Kb Half-Life at pH 8: 21.620 hours Kb Half-Life at pH 7: 9.008 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.252 (BCF = 1.785) log Kow used: 1.24 (estimated) Volatilization from Water: Henry LC: 5.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.742E+005 hours (7257 days) Half-Life from Model Lake : 1.9E+006 hours (7.917E+004 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.107 11.4 1000 Water 33 360 1000 Soil 66.8 720 1000 Sediment 0.0703 3.24e+003 0 Persistence Time: 594 hr
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