Try beta.chemspider
2,6-Dichlorobenzyl 1-naphthylacetate
C1=CC=C2C(=C1)C=CC=C2CC(=O)OCC3=C(C=CC=C3Cl)Cl
InChI=1S/C19H14Cl2O2/c20-17-9-4-10-18(21)16(17)12-23-19(22)11-14-7-3-6-13-5-1-2-8-15(13)14/h1-10H,11-12H2
FHGHLQUEXPRNOG-UHFFFAOYSA-N
CSID:6197073, http://www.chemspider.com/Chemical-Structure.6197073.html (accessed 21:58, Jun 15, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.92 (Adapted Stein & Brown method) Melting Pt (deg C): 165.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-008 (Modified Grain method) Subcooled liquid VP: 8.73E-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): 0.03021 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0051887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.661E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -5.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4472 Biowin2 (Non-Linear Model) : 0.2196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0884 (months ) Biowin4 (Primary Survey Model) : 3.1794 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0120 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8800 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): 0.000116 Pa (8.73E-007 mm Hg) Log Koa (Koawin est ): 11.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0258 Octanol/air (Koa) model: 0.175 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.482 Mackay model : 0.673 Octanol/air (Koa) model: 0.933 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.7868 E-12 cm3/molecule-sec Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.309 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.578 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.746E+005 Log Koc: 5.242 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.784E-001 L/mol-sec Kb Half-Life at pH 8: 11.824 days Kb Half-Life at pH 7: 118.245 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.115 (BCF = 1.304e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 6.12E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.778E+004 hours (740.7 days) Half-Life from Model Lake : 1.941E+005 hours (8087 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.05 6.62 1000 Water 2.23 1.44e+003 1000 Soil 37.9 2.88e+003 1000 Sediment 59.8 1.3e+004 0 Persistence Time: 4.43e+003 hr
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