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2-(Benzyloxy)-4-(chloromethyl)-1-methoxybenzene
COc1ccc(cc1OCc2ccccc2)CCl
InChI=1S/C15H15ClO2/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3
WVWFKLUFYXQFHO-UHFFFAOYSA-N
CSID:246769, http://www.chemspider.com/Chemical-Structure.246769.html (accessed 19:55, Apr 28, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.64 (Adapted Stein & Brown method) Melting Pt (deg C): 110.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-005 (Modified Grain method) Subcooled liquid VP: 7.37E-005 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): 5.77 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.92E-007 atm-m3/mole Group Method: 3.38E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.351E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -4.616 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9030 Biowin2 (Non-Linear Model) : 0.9764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3511 (weeks-months) Biowin4 (Primary Survey Model) : 3.5272 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2768 Biowin6 (MITI Non-Linear Model): 0.0893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5380 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): 0.00983 Pa (7.37E-005 mm Hg) Log Koa (Koawin est ): 8.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000305 Octanol/air (Koa) model: 0.000143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0238 Octanol/air (Koa) model: 0.0113 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.9110 E-12 cm3/molecule-sec Half-Life = 0.346 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.152 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.077E+004 Log Koc: 4.032 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.493 (BCF = 311.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 3.38E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 282.4 hours (11.77 days) Half-Life from Model Lake : 3217 hours (134 days) Removal In Wastewater Treatment: Total removal: 37.44 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.95 percent Total to Air: 0.12 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.32 8.3 1000 Water 16.4 900 1000 Soil 77.8 1.8e+003 1000 Sediment 5.49 8.1e+003 0 Persistence Time: 1.12e+003 hr
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