Try beta.chemspider
Diethyl 2,2'-(1,4-phenylene)diacetate
CCOC(=O)Cc1ccc(cc1)CC(=O)OCC
InChI=1S/C14H18O4/c1-3-17-13(15)9-11-5-7-12(8-6-11)10-14(16)18-4-2/h5-8H,3-4,9-10H2,1-2H3
JRSOAUOHTHOAOP-UHFFFAOYSA-N
CSID:250284, http://www.chemspider.com/Chemical-Structure.250284.html (accessed 06:22, Apr 27, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.82 (Adapted Stein & Brown method) Melting Pt (deg C): 18.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00104 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 48.01 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.55E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.134E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -5.572 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.722 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0861 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7768 (weeks ) Biowin4 (Primary Survey Model) : 3.8075 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6761 Biowin6 (MITI Non-Linear Model): 0.7894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4473 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): 0.139 Pa (0.00104 mm Hg) Log Koa (Koawin est ): 8.722 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E-005 Octanol/air (Koa) model: 0.000129 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000781 Mackay model : 0.00173 Octanol/air (Koa) model: 0.0102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2379 E-12 cm3/molecule-sec Half-Life = 1.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.733 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00125 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 403.4 Log Koc: 2.606 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.052E-001 L/mol-sec Kb Half-Life at pH 8: 19.799 days Kb Half-Life at pH 7: 197.994 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.726 (BCF = 53.24) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 6.55E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.414E+004 hours (589.3 days) Half-Life from Model Lake : 1.544E+005 hours (6434 days) Removal In Wastewater Treatment: Total removal: 7.19 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.05 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 0.748 35.5 1000 Water 19.2 360 1000 Soil 79.6 720 1000 Sediment 0.426 3.24e+003 0 Persistence Time: 645 hr
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