6-Methyl-2-heptanol
CC(C)CCCC(C)O
InChI=1S/C8H18O/c1-7(2)5-4-6-8(3)9/h7-9H,4-6H2,1-3H3
FCOUHTHQYOMLJT-UHFFFAOYSA-N
CSID:87095, http://www.chemspider.com/Chemical-Structure.87095.html (accessed 14:24, Apr 19, 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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.21 (Adapted Stein & Brown method) Melting Pt (deg C): -38.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.344 (Mean VP of Antoine & Grain methods) MP (exp database): -105 deg C BP (exp database): 174 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1594 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2154.1 mg/L 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: 7.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.698E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -2.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8443 Biowin2 (Non-Linear Model) : 0.9070 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0713 (weeks ) Biowin4 (Primary Survey Model) : 3.7893 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5340 Biowin6 (MITI Non-Linear Model): 0.7145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4764 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): 40.8 Pa (0.306 mm Hg) Log Koa (Koawin est ): 5.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35E-008 Octanol/air (Koa) model: 8.85E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-006 Mackay model : 5.88E-006 Octanol/air (Koa) model: 7.08E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.6189 E-12 cm3/molecule-sec Half-Life = 0.685 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.86 Log Koc: 1.298 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 = 1.347 (BCF = 22.23) log Kow used: 2.66 (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: 5.24 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 percent Total to Air: 1.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.64 16.4 1000 Water 25.2 360 1000 Soil 72.9 720 1000 Sediment 0.229 3.24e+003 0 Persistence Time: 436 hr
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