2-(Benzyloxy)phenol
c1ccc(cc1)COc2ccccc2O
InChI=1S/C13H12O2/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,14H,10H2
CCZCXFHJMKINPE-UHFFFAOYSA-N
CSID:72669, http://www.chemspider.com/Chemical-Structure.72669.html (accessed 22:43, Apr 18, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.25 (Adapted Stein & Brown method) Melting Pt (deg C): 101.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.25E-005 (Modified Grain method) Subcooled liquid VP: 0.000127 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): 109.4 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-009 atm-m3/mole Group Method: 6.89E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.419E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -6.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0280 Biowin2 (Non-Linear Model) : 0.9941 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7769 (weeks ) Biowin4 (Primary Survey Model) : 3.6805 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3942 Biowin6 (MITI Non-Linear Model): 0.3806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4468 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): 0.0169 Pa (0.000127 mm Hg) Log Koa (Koawin est ): 10.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000177 Octanol/air (Koa) model: 0.00251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00636 Mackay model : 0.014 Octanol/air (Koa) model: 0.167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.5108 E-12 cm3/molecule-sec Half-Life = 0.271 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7833 Log Koc: 3.894 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 = 1.645 (BCF = 44.16) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 6.89E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.202E+005 hours (5010 days) Half-Life from Model Lake : 1.312E+006 hours (5.466E+004 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 0.101 6.5 1000 Water 18.2 360 1000 Soil 81.4 720 1000 Sediment 0.333 3.24e+003 0 Persistence Time: 698 hr
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