3-Ethyl-3-pentanol
CCC(CC)(CC)O
InChI=1S/C7H16O/c1-4-7(8,5-2)6-3/h8H,4-6H2,1-3H3
XKIRHOWVQWCYBT-UHFFFAOYSA-N
CSID:11210, http://www.chemspider.com/Chemical-Structure.11210.html (accessed 03:09, 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) = 2.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.69 (Adapted Stein & Brown method) Melting Pt (deg C): -36.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11 (Mean VP of Antoine & Grain methods) MP (exp database): -12.5 deg C BP (exp database): 142 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4403 log Kow used: 2.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1.68e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5800.4 mg/L Wat Sol (Exper. database match) = 16800.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-005 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.328E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.20 (KowWin est) Log Kaw used: -3.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.219 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5083 Biowin2 (Non-Linear Model) : 0.4098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7303 (weeks-months) Biowin4 (Primary Survey Model) : 3.5266 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5835 Biowin6 (MITI Non-Linear Model): 0.7144 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3411 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 253 Pa (1.9 mm Hg) Log Koa (Koawin est ): 5.219 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-008 Octanol/air (Koa) model: 4.06E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.28E-007 Mackay model : 9.47E-007 Octanol/air (Koa) model: 3.25E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.2894 E-12 cm3/molecule-sec Half-Life = 0.947 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.369 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.88E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.53 Log Koc: 1.062 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 = 0.996 (BCF = 9.919) log Kow used: 2.20 (estimated) Volatilization from Water: Henry LC: 2.34E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 28.07 hours (1.17 days) Half-Life from Model Lake : 396.6 hours (16.53 days) Removal In Wastewater Treatment: Total removal: 3.72 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.36 percent Total to Air: 1.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 22.7 1000 Water 26.7 900 1000 Soil 71.9 1.8e+003 1000 Sediment 0.134 8.1e+003 0 Persistence Time: 779 hr
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