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5-Butylnonane
CCCCC(CCCC)CCCC
InChI=1S/C13H28/c1-4-7-10-13(11-8-5-2)12-9-6-3/h13H,4-12H2,1-3H3
YXSQPZMAIVSYDV-UHFFFAOYSA-N
CSID:265506, http://www.chemspider.com/Chemical-Structure.265506.html (accessed 20:27, Apr 26, 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) = 6.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.44 (Adapted Stein & Brown method) Melting Pt (deg C): -20.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.223 (Mean VP of Antoine & Grain methods) BP (exp database): 217.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03173 log Kow used: 6.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048765 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E+001 atm-m3/mole Group Method: 2.28E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.705E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.65 (KowWin est) Log Kaw used: 2.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9851 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6868 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3889 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5590 Biowin6 (MITI Non-Linear Model): 0.7364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2878 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0877 BioHC Half-Life (days) : 12.2381 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 27.7 Pa (0.208 mm Hg) Log Koa (Koawin est ): 3.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-007 Octanol/air (Koa) model: 2.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.91E-006 Mackay model : 8.65E-006 Octanol/air (Koa) model: 1.73E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.0367 E-12 cm3/molecule-sec Half-Life = 0.667 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.004 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.28E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9950 Log Koc: 3.998 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 = 2.922 (BCF = 836) log Kow used: 6.65 (estimated) Volatilization from Water: Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.386 hours Half-Life from Model Lake : 129 hours (5.374 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.88 percent Total biodegradation: 0.19 percent Total sludge adsorption: 60.20 percent Total to Air: 39.49 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.82 16 1000 Water 7.93 208 1000 Soil 23.3 416 1000 Sediment 67 1.87e+003 0 Persistence Time: 509 hr
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