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Phenyl 2-{[4-(ethoxycarbonyl)benzyl]oxy}benzoate
CCOC(=O)c1ccc(cc1)COc2ccccc2C(=O)Oc3ccccc3
InChI=1S/C23H20O5/c1-2-26-22(24)18-14-12-17(13-15-18)16-27-21-11-7-6-10-20(21)23(25)28-19-8-4-3-5-9-19/h3-15H,2,16H2,1H3
QHZXTZAILKKCDU-UHFFFAOYSA-N
CSID:1094263, http://www.chemspider.com/Chemical-Structure.1094263.html (accessed 11:04, May 13, 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) = 5.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.44 (Adapted Stein & Brown method) Melting Pt (deg C): 156.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-008 (Modified Grain method) Subcooled liquid VP: 2.7E-007 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): 0.1678 log Kow used: 5.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.09177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.630E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.16 (KowWin est) Log Kaw used: -7.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1767 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6117 (weeks-months) Biowin4 (Primary Survey Model) : 3.8446 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5760 Biowin6 (MITI Non-Linear Model): 0.4404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2745 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.6E-005 Pa (2.7E-007 mm Hg) Log Koa (Koawin est ): 12.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0833 Octanol/air (Koa) model: 1.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.751 Mackay model : 0.87 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.5392 E-12 cm3/molecule-sec Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.203 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.81 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.271E+004 Log Koc: 4.631 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.610E-001 L/mol-sec Kb Half-Life at pH 8: 17.401 days Kb Half-Life at pH 7: 174.011 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.273 (BCF = 1876) log Kow used: 5.16 (estimated) Volatilization from Water: Henry LC: 5.24E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.168E+006 hours (9.032E+004 days) Half-Life from Model Lake : 2.365E+007 hours (9.854E+005 days) Removal In Wastewater Treatment: Total removal: 82.17 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.46 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 0.013 8.4 1000 Water 7.48 900 1000 Soil 68.4 1.8e+003 1000 Sediment 24.1 8.1e+003 0 Persistence Time: 2.31e+003 hr
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