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Methyl 3,5-dichloro-4-[(4-methoxybenzyl)oxy]benzoate
COc1ccc(cc1)COc2c(cc(cc2Cl)C(=O)OC)Cl
InChI=1S/C16H14Cl2O4/c1-20-12-5-3-10(4-6-12)9-22-15-13(17)7-11(8-14(15)18)16(19)21-2/h3-8H,9H2,1-2H3
AAXHVLRQWQFCBT-UHFFFAOYSA-N
CSID:3017589, http://www.chemspider.com/Chemical-Structure.3017589.html (accessed 16:01, Apr 29, 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.73 (Adapted Stein & Brown method) Melting Pt (deg C): 153.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.11E-007 (Modified Grain method) Subcooled liquid VP: 6.38E-006 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): 0.3858 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29421 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.38E-009 atm-m3/mole Group Method: 1.12E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.619E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -6.658 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.648 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6583 Biowin2 (Non-Linear Model) : 0.9375 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0559 (months ) Biowin4 (Primary Survey Model) : 3.4080 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4381 Biowin6 (MITI Non-Linear Model): 0.1155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1796 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): 0.000851 Pa (6.38E-006 mm Hg) Log Koa (Koawin est ): 11.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00353 Octanol/air (Koa) model: 0.109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 0.897 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.1279 E-12 cm3/molecule-sec Half-Life = 0.323 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4319 Log Koc: 3.635 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.625E-001 L/mol-sec Kb Half-Life at pH 8: 49.372 days Kb Half-Life at pH 7: 1.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.140 (BCF = 1380) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 1.12E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9658 hours (402.4 days) Half-Life from Model Lake : 1.055E+005 hours (4396 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.111 7.75 1000 Water 8.26 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 2.43e+003 hr
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