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6-Bromo-2-naphthyl 5-chloro-2-methoxybenzoate
COc1ccc(cc1C(=O)Oc2ccc3cc(ccc3c2)Br)Cl
InChI=1S/C18H12BrClO3/c1-22-17-7-5-14(20)10-16(17)18(21)23-15-6-3-11-8-13(19)4-2-12(11)9-15/h2-10H,1H3
PMHYVFAOVDCMHU-UHFFFAOYSA-N
CSID:3714524, http://www.chemspider.com/Chemical-Structure.3714524.html (accessed 23:38, Jul 8, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.37 (Adapted Stein & Brown method) Melting Pt (deg C): 182.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.85E-009 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 0.03577 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03656 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.419E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -6.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.888 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5744 Biowin2 (Non-Linear Model) : 0.5204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0732 (months ) Biowin4 (Primary Survey Model) : 3.2699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3333 Biowin6 (MITI Non-Linear Model): 0.0673 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1548 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): 5.72E-005 Pa (4.29E-007 mm Hg) Log Koa (Koawin est ): 11.888 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0524 Octanol/air (Koa) model: 0.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.655 Mackay model : 0.808 Octanol/air (Koa) model: 0.938 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5386 E-12 cm3/molecule-sec Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.579E+004 Log Koc: 4.554 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.442E+000 L/mol-sec Kb Half-Life at pH 8: 3.285 days Kb Half-Life at pH 7: 32.854 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.794 (BCF = 6222) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 2.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.291E+004 hours (2205 days) Half-Life from Model Lake : 5.774E+005 hours (2.406E+004 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.0759 17.7 1000 Water 3.14 1.44e+003 1000 Soil 47.8 2.88e+003 1000 Sediment 48.9 1.3e+004 0 Persistence Time: 4.26e+003 hr
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