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5-Butyl-5-decanol
CCCCCC(CCCC)(CCCC)O
InChI=1S/C14H30O/c1-4-7-10-13-14(15,11-8-5-2)12-9-6-3/h15H,4-13H2,1-3H3
SSKIGFOKIDZBBW-UHFFFAOYSA-N
CSID:190273, http://www.chemspider.com/Chemical-Structure.190273.html (accessed 12:15, May 11, 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) = 5.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.36 (Adapted Stein & Brown method) Melting Pt (deg C): 42.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00042 (Modified Grain method) Subcooled liquid VP: 0.000607 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.816 log Kow used: 5.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8634 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-004 atm-m3/mole Group Method: 3.30E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.524E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.64 (KowWin est) Log Kaw used: -2.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.798 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4083 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1922 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6373 Biowin6 (MITI Non-Linear Model): 0.7481 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4301 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): 0.0809 Pa (0.000607 mm Hg) Log Koa (Koawin est ): 7.798 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E-005 Octanol/air (Koa) model: 1.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00134 Mackay model : 0.00296 Octanol/air (Koa) model: 0.00123 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8370 E-12 cm3/molecule-sec Half-Life = 0.468 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.620 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 837.4 Log Koc: 2.923 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 = 2.643 (BCF = 440) log Kow used: 5.64 (estimated) Volatilization from Water: Henry LC: 0.00017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.537 hours Half-Life from Model Lake : 194.1 hours (8.087 days) Removal In Wastewater Treatment: Total removal: 89.89 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 percent Total to Air: 0.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.31 11.2 1000 Water 13.7 208 1000 Soil 50.1 416 1000 Sediment 34.8 1.87e+003 0 Persistence Time: 400 hr
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