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6-(Benzyloxy)-2-chloro-2,5,7,8-tetramethylchromane
ClC3(Oc2c(c(c(OCc1ccccc1)c(c2CC3)C)C)C)C
InChI=1S/C20H23ClO2/c1-13-14(2)19-17(10-11-20(4,21)23-19)15(3)18(13)22-12-16-8-6-5-7-9-16/h5-9H,10-12H2,1-4H3
OBKZEHXPXQLQDS-UHFFFAOYSA-N
CSID:8421596, http://www.chemspider.com/Chemical-Structure.8421596.html (accessed 18:21, May 20, 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) = 7.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.59 (Adapted Stein & Brown method) Melting Pt (deg C): 153.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-007 (Modified Grain method) Subcooled liquid VP: 6.08E-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): 0.001871 log Kow used: 7.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.911E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.77 (KowWin est) Log Kaw used: -4.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9053 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6891 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0013 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2612 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8598 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): 0.000811 Pa (6.08E-006 mm Hg) Log Koa (Koawin est ): 12.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0037 Octanol/air (Koa) model: 0.571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.118 Mackay model : 0.228 Octanol/air (Koa) model: 0.979 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.3931 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.173 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.339E+005 Log Koc: 5.127 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 = 3.756 (BCF = 5704) log Kow used: 7.77 (estimated) Volatilization from Water: Henry LC: 6.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1725 hours (71.88 days) Half-Life from Model Lake : 1.897E+004 hours (790.5 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00555 1.27 1000 Water 0.766 4.32e+003 1000 Soil 39.5 8.64e+003 1000 Sediment 59.7 3.89e+004 0 Persistence Time: 1.06e+004 hr
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