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3-(Benzyloxy)-2-naphthyl 1-bromo-2-naphthoate
c1ccc(cc1)COc2cc3ccccc3cc2OC(=O)c4ccc5ccccc5c4Br
InChI=1S/C28H19BrO3/c29-27-23-13-7-6-10-20(23)14-15-24(27)28(30)32-26-17-22-12-5-4-11-21(22)16-25(26)31-18-19-8-2-1-3-9-19/h1-17H,18H2
BGOODMSQDHQKJS-UHFFFAOYSA-N
CSID:4411055, http://www.chemspider.com/Chemical-Structure.4411055.html (accessed 11:24, Jun 7, 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) = 8.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.73 (Adapted Stein & Brown method) Melting Pt (deg C): 254.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-013 (Modified Grain method) Subcooled liquid VP: 1.45E-010 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): 9.012e-006 log Kow used: 8.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4442e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.268E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.08 (KowWin est) Log Kaw used: -8.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8413 Biowin2 (Non-Linear Model) : 0.9305 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0991 (months ) Biowin4 (Primary Survey Model) : 3.3078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0639 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2255 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): 1.93E-008 Pa (1.45E-010 mm Hg) Log Koa (Koawin est ): 16.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 155 Octanol/air (Koa) model: 3.1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2960 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.028E+007 Log Koc: 7.012 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec Kb Half-Life at pH 8: 19.660 days Kb Half-Life at pH 7: 196.599 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.336 (BCF = 2170) log Kow used: 8.08 (estimated) Volatilization from Water: Henry LC: 2.33E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.525E+006 hours (2.302E+005 days) Half-Life from Model Lake : 6.027E+007 hours (2.511E+006 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.0284 3.46 1000 Water 1.37 1.44e+003 1000 Soil 31.7 2.88e+003 1000 Sediment 66.9 1.3e+004 0 Persistence Time: 4.87e+003 hr
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