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2-Ethyl-2-propyl-1-hexanol
CCCCC(CC)(CCC)CO
InChI=1S/C11H24O/c1-4-7-9-11(6-3,10-12)8-5-2/h12H,4-10H2,1-3H3
GPMZMENGTUFHPF-UHFFFAOYSA-N
CSID:225264, http://www.chemspider.com/Chemical-Structure.225264.html (accessed 04:45, Jun 1, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.63 (Adapted Stein & Brown method) Melting Pt (deg C): 14.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00674 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 53.55 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-005 atm-m3/mole Group Method: 1.31E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.854E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -2.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7487 Biowin2 (Non-Linear Model) : 0.8582 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0646 (weeks ) Biowin4 (Primary Survey Model) : 3.8442 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7754 Biowin6 (MITI Non-Linear Model): 0.8828 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2601 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): 0.851 Pa (0.00638 mm Hg) Log Koa (Koawin est ): 6.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E-006 Octanol/air (Koa) model: 1.22E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000127 Mackay model : 0.000282 Octanol/air (Koa) model: 9.8E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.3483 E-12 cm3/molecule-sec Half-Life = 0.866 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.394 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000205 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.8 Log Koc: 2.158 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 = 2.509 (BCF = 322.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.93 hours Half-Life from Model Lake : 240.2 hours (10.01 days) Removal In Wastewater Treatment: Total removal: 40.12 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.51 percent Total to Air: 2.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.9 20.8 1000 Water 20.4 360 1000 Soil 73.9 720 1000 Sediment 3.77 3.24e+003 0 Persistence Time: 467 hr
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