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4-(Benzyloxy)-1-butanol
c1ccc(cc1)COCCCCO
InChI=1S/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
TYROJDFHUXSBHC-UHFFFAOYSA-N
CSID:488735, http://www.chemspider.com/Chemical-Structure.488735.html (accessed 04:25, Apr 26, 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) = 1.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.20 (Adapted Stein & Brown method) Melting Pt (deg C): 53.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000113 (Modified Grain method) Subcooled liquid VP: 0.000208 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): 5330 log Kow used: 1.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7209.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-009 atm-m3/mole Group Method: 1.99E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.028E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.78 (KowWin est) Log Kaw used: -6.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6012 Biowin2 (Non-Linear Model) : 0.4842 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9742 (weeks ) Biowin4 (Primary Survey Model) : 3.7123 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5216 Biowin6 (MITI Non-Linear Model): 0.6019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5493 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0277 Pa (0.000208 mm Hg) Log Koa (Koawin est ): 8.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000108 Octanol/air (Koa) model: 6.08E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00389 Mackay model : 0.00858 Octanol/air (Koa) model: 0.00484 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.1451 E-12 cm3/molecule-sec Half-Life = 0.394 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.19 Log Koc: 1.260 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 = 0.023 (BCF = 1.055) log Kow used: 1.78 (estimated) Volatilization from Water: Henry LC: 1.99E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.95E+006 hours (1.646E+005 days) Half-Life from Model Lake : 4.309E+007 hours (1.795E+006 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00397 9.46 1000 Water 25.5 360 1000 Soil 74.4 720 1000 Sediment 0.073 3.24e+003 0 Persistence Time: 682 hr
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