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4-Ethyl-4-octanol
CCCC(O)(CCCC)CC
InChI=1S/C10H22O/c1-4-7-9-10(11,6-3)8-5-2/h11H,4-9H2,1-3H3
OYBUBRUQIKTRET-UHFFFAOYSA-N
Date of deprecation: 12:50, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 204.83 (Adapted Stein & Brown method) Melting Pt (deg C): -0.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0551 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 163.5 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 193.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.47E-005 atm-m3/mole Group Method: 8.29E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.019E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -2.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.330 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5967 Biowin2 (Non-Linear Model) : 0.7071 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9356 (weeks ) Biowin4 (Primary Survey Model) : 3.7350 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6066 Biowin6 (MITI Non-Linear Model): 0.7292 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1013 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): 6.61 Pa (0.0496 mm Hg) Log Koa (Koawin est ): 6.330 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.54E-007 Octanol/air (Koa) model: 5.25E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.64E-005 Mackay model : 3.63E-005 Octanol/air (Koa) model: 4.2E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.6328 E-12 cm3/molecule-sec Half-Life = 0.643 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.717 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.63E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 72.37 Log Koc: 1.860 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 = 2.131 (BCF = 135.2) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 5.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.75 hours Half-Life from Model Lake : 266.4 hours (11.1 days) Removal In Wastewater Treatment: Total removal: 19.94 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.37 percent Total to Air: 2.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.51 15.4 1000 Water 21.8 360 1000 Soil 75.2 720 1000 Sediment 1.41 3.24e+003 0 Persistence Time: 456 hr
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