2-Methyl-2-hexanol
CCCCC(C)(C)O
InChI=1S/C7H16O/c1-4-5-6-7(2,3)8/h8H,4-6H2,1-3H3
KRIMXCDMVRMCTC-UHFFFAOYSA-N
CSID:11739, http://www.chemspider.com/Chemical-Structure.11739.html (accessed 15:51, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.69 (Adapted Stein & Brown method) Melting Pt (deg C): -36.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2 (Mean VP of Antoine & Grain methods) BP (exp database): 143 deg C VP (exp database): 2.07E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4403 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 9700 mg/L (25 deg C) Exper. Ref: BARTON,AFM (1984) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5800.4 mg/L Wat Sol (Exper. database match) = 9700.00 Exper. Ref: BARTON,AFM (1984) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-005 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.946E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -3.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6167 Biowin2 (Non-Linear Model) : 0.8144 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0286 (weeks ) Biowin4 (Primary Survey Model) : 3.7957 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5835 Biowin6 (MITI Non-Linear Model): 0.7144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0234 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): 276 Pa (2.07 mm Hg) Log Koa (Koawin est ): 5.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E-008 Octanol/air (Koa) model: 4.06E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.93E-007 Mackay model : 8.7E-007 Octanol/air (Koa) model: 3.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2683 E-12 cm3/molecule-sec Half-Life = 1.294 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.523 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.31E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.943 Log Koc: 0.998 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 = 0.996 (BCF = 9.919) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.07 hours (1.17 days) Half-Life from Model Lake : 396.6 hours (16.53 days) Removal In Wastewater Treatment: Total removal: 3.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.36 percent Total to Air: 1.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.78 31.1 1000 Water 28.8 360 1000 Soil 68.3 720 1000 Sediment 0.129 3.24e+003 0 Persistence Time: 417 hr
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