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2-Methyl-2-heptanol
CCCCCC(C)(C)O
InChI=1S/C8H18O/c1-4-5-6-7-8(2,3)9/h9H,4-7H2,1-3H3
ACBMYYVZWKYLIP-UHFFFAOYSA-N
CSID:11741, http://www.chemspider.com/Chemical-Structure.11741.html (accessed 14:37, Jun 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.64 (Adapted Stein & Brown method) Melting Pt (deg C): -24.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.964 (Mean VP of Antoine & Grain methods) MP (exp database): -50.4 deg C BP (exp database): 156 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1485 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2500 mg/L (30 deg C) Exper. Ref: BARTON,AFM (1984) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1887.7 mg/L Wat Sol (Exper. database match) = 2500.00 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 : 3.10E-005 atm-m3/mole Group Method: 4.15E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.112E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.587 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6100 Biowin2 (Non-Linear Model) : 0.7824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9976 (weeks ) Biowin4 (Primary Survey Model) : 3.7755 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5912 Biowin6 (MITI Non-Linear Model): 0.7194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0494 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): 115 Pa (0.862 mm Hg) Log Koa (Koawin est ): 5.587 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-008 Octanol/air (Koa) model: 9.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.43E-007 Mackay model : 2.09E-006 Octanol/air (Koa) model: 7.59E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6813 E-12 cm3/molecule-sec Half-Life = 1.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.258 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.52E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 18.34 Log Koc: 1.263 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 = 1.375 (BCF = 23.69) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 3.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 22.72 hours Half-Life from Model Lake : 343.5 hours (14.31 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 1.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.32 26.5 1000 Water 25 360 1000 Soil 72.5 720 1000 Sediment 0.239 3.24e+003 0 Persistence Time: 441 hr
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