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Methyl 4-{[4-(2,4-dichlorophenoxy)butanoyl]oxy}benzoate
COC(=O)c1ccc(cc1)OC(=O)CCCOc2ccc(cc2Cl)Cl
InChI=1S/C18H16Cl2O5/c1-23-18(22)12-4-7-14(8-5-12)25-17(21)3-2-10-24-16-9-6-13(19)11-15(16)20/h4-9,11H,2-3,10H2,1H3
ZEVCEBORZVXYAW-UHFFFAOYSA-N
CSID:1658232, http://www.chemspider.com/Chemical-Structure.1658232.html (accessed 19:46, Apr 26, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.29 (Adapted Stein & Brown method) Melting Pt (deg C): 140.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-007 (Modified Grain method) Subcooled liquid VP: 2E-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): 0.236 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.906E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -7.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6805 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1614 (months ) Biowin4 (Primary Survey Model) : 3.4992 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6733 Biowin6 (MITI Non-Linear Model): 0.3516 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1164 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): 0.000267 Pa (2E-006 mm Hg) Log Koa (Koawin est ): 12.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0113 Octanol/air (Koa) model: 0.299 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.289 Mackay model : 0.474 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0816 E-12 cm3/molecule-sec Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.381 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5470 Log Koc: 3.738 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.121E+000 L/mol-sec Kb Half-Life at pH 8: 3.783 days Kb Half-Life at pH 7: 37.828 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.102 (BCF = 1265) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.549E+005 hours (2.729E+004 days) Half-Life from Model Lake : 7.145E+006 hours (2.977E+005 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 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 0.00982 18.2 1000 Water 6.47 1.44e+003 1000 Soil 76.2 2.88e+003 1000 Sediment 17.3 1.3e+004 0 Persistence Time: 3.37e+003 hr
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