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2-(1,3-Benzoxazol-2-yl)-1-[4-(2-methyl-2-propanyl)phenyl]ethanol
CC(C)(C)c1ccc(cc1)C(Cc2nc3ccccc3o2)O
InChI=1S/C19H21NO2/c1-19(2,3)14-10-8-13(9-11-14)16(21)12-18-20-15-6-4-5-7-17(15)22-18/h4-11,16,21H,12H2,1-3H3
YWDAXHITZJHBQM-UHFFFAOYSA-N
CSID:2041746, http://www.chemspider.com/Chemical-Structure.2041746.html (accessed 11:28, May 13, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.57 (Adapted Stein & Brown method) Melting Pt (deg C): 162.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-009 (Modified Grain method) Subcooled liquid VP: 5.62E-008 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): 0.9686 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.67E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.788E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -9.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6364 Biowin2 (Non-Linear Model) : 0.2290 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months) Biowin4 (Primary Survey Model) : 3.3290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0637 Biowin6 (MITI Non-Linear Model): 0.0310 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4562 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): 7.49E-006 Pa (5.62E-008 mm Hg) Log Koa (Koawin est ): 14.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.4 Octanol/air (Koa) model: 54.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0556 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.373 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.475E+004 Log Koc: 4.651 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 = 2.374 (BCF = 236.4) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 7.67E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312E+008 hours (5.466E+006 days) Half-Life from Model Lake : 1.431E+009 hours (5.963E+007 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.000928 6.75 1000 Water 8.88 900 1000 Soil 76.8 1.8e+003 1000 Sediment 14.3 8.1e+003 0 Persistence Time: 2.13e+003 hr
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