3,3-Dimethyl-1-butanol
CC(C)(C)CCO
InChI=1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
DUXCSEISVMREAX-UHFFFAOYSA-N
CSID:11732, http://www.chemspider.com/Chemical-Structure.11732.html (accessed 15:06, Apr 16, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 136.97 (Adapted Stein & Brown method) Melting Pt (deg C): -43.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2 (Mean VP of Antoine & Grain methods) MP (exp database): -60 deg C BP (exp database): 143 deg C VP (exp database): 2.45E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.286e+004 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 7560 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17564 mg/L Wat Sol (Exper. database match) = 7560.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-005 atm-m3/mole Group Method: 2.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.091E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -3.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.853 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6737 Biowin2 (Non-Linear Model) : 0.7216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9212 (weeks ) Biowin4 (Primary Survey Model) : 3.6763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7370 Biowin6 (MITI Non-Linear Model): 0.8695 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4479 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): 327 Pa (2.45 mm Hg) Log Koa (Koawin est ): 4.853 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.18E-009 Octanol/air (Koa) model: 1.75E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.32E-007 Mackay model : 7.35E-007 Octanol/air (Koa) model: 1.4E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.0758 E-12 cm3/molecule-sec Half-Life = 1.760 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.125 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.33E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.391 Log Koc: 0.732 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 = 0.618 (BCF = 4.153) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 1.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 34.66 hours (1.444 days) Half-Life from Model Lake : 462.8 hours (19.29 days) Removal In Wastewater Treatment: Total removal: 3.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.77 42.2 1000 Water 34.8 360 1000 Soil 61.3 720 1000 Sediment 0.0943 3.24e+003 0 Persistence Time: 384 hr
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