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2,3,5-Trimethyl-3-hexanol
CC(C)C(C)(O)CC(C)C
InChI=1S/C9H20O/c1-7(2)6-9(5,10)8(3)4/h7-8,10H,6H2,1-5H3
ZVKQNIUBLJYSGN-UHFFFAOYSA-N
Date of deprecation: 11:07, Feb 21, 2014 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, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.20 (Adapted Stein & Brown method) Melting Pt (deg C): -34.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.804 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 660.9 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1705.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.12E-005 atm-m3/mole Group Method: 8.48E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.309E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -2.774 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.814 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4949 Biowin2 (Non-Linear Model) : 0.3180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6683 (weeks-months) Biowin4 (Primary Survey Model) : 3.4862 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3007 Biowin6 (MITI Non-Linear Model): 0.2864 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2017 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): 95.7 Pa (0.718 mm Hg) Log Koa (Koawin est ): 5.814 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E-008 Octanol/air (Koa) model: 1.6E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.13E-006 Mackay model : 2.51E-006 Octanol/air (Koa) model: 1.28E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4496 E-12 cm3/molecule-sec Half-Life = 0.692 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.308 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.45 Log Koc: 1.422 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 = 1.640 (BCF = 43.61) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 18.29 hours Half-Life from Model Lake : 300.3 hours (12.51 days) Removal In Wastewater Treatment: Total removal: 8.05 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.85 percent Total to Air: 2.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.815 16.6 1000 Water 17.3 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.431 8.1e+003 0 Persistence Time: 960 hr
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