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2-Ethyl-1-hexanol
CCCCC(CC)CO
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
YIWUKEYIRIRTPP-UHFFFAOYSA-N
CSID:7434, http://www.chemspider.com/Chemical-Structure.7434.html (accessed 11:45, May 13, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.52 (Adapted Stein & Brown method) Melting Pt (deg C): -25.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.185 (Mean VP of Antoine & Grain methods) MP (exp database): -70 deg C BP (exp database): 184.6 deg C VP (exp database): 1.36E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1379 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 880 mg/L (25 deg C) Exper. Ref: AMIDON,GL ET AL. (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1285.3 mg/L Wat Sol (Exper. database match) = 880.00 Exper. Ref: AMIDON,GL ET AL. (1974) 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: 4.66E-005 atm-m3/mole Exper Database: 2.65E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.299E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -2.965 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.695 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9527 Biowin2 (Non-Linear Model) : 0.9840 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3697 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0584 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6831 Biowin6 (MITI Non-Linear Model): 0.8649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4561 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): 18.1 Pa (0.136 mm Hg) Log Koa (Koawin est ): 5.695 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-007 Octanol/air (Koa) model: 1.22E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.98E-006 Mackay model : 1.32E-005 Octanol/air (Koa) model: 9.73E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2292 E-12 cm3/molecule-sec Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.702 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.61E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.01 Log Koc: 1.415 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 = 1.404 (BCF = 25.33) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 2.65E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 26.38 hours (1.099 days) Half-Life from Model Lake : 383.4 hours (15.98 days) Removal In Wastewater Treatment: Total removal: 5.32 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.80 percent Total to Air: 1.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 19.4 1000 Water 27.3 208 1000 Soil 69.6 416 1000 Sediment 0.226 1.87e+003 0 Persistence Time: 276 hr
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