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2,2,4,4,5,5-Hexamethyl-3-hexanol
CC(C)(C)C(O)C(C)(C)C(C)(C)C
InChI=1S/C12H26O/c1-10(2,3)9(13)12(7,8)11(4,5)6/h9,13H,1-8H3
QDCDNXPVZYFAHI-UHFFFAOYSA-N
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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 202.18 (Adapted Stein & Brown method) Melting Pt (deg C): 4.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0647 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 31.17 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 194.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-005 atm-m3/mole Group Method: 4.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.089E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -2.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2658 Biowin2 (Non-Linear Model) : 0.0244 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3110 (weeks-months) Biowin4 (Primary Survey Model) : 3.2480 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4744 Biowin6 (MITI Non-Linear Model): 0.3550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8363 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): 7.75 Pa (0.0581 mm Hg) Log Koa (Koawin est ): 6.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87E-007 Octanol/air (Koa) model: 1.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.4E-005 Mackay model : 3.1E-005 Octanol/air (Koa) model: 0.000114 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7508 E-12 cm3/molecule-sec Half-Life = 0.910 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.923 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.25E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 95.06 Log Koc: 1.978 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 = 2.660 (BCF = 456.6) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 9.63E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.692 hours Half-Life from Model Lake : 220.2 hours (9.175 days) Removal In Wastewater Treatment: Total removal: 50.18 percent Total biodegradation: 0.45 percent Total sludge adsorption: 47.37 percent Total to Air: 2.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.944 21.8 1000 Water 12.4 900 1000 Soil 79.8 1.8e+003 1000 Sediment 6.77 8.1e+003 0 Persistence Time: 1.08e+003 hr
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