3-Ethylhexane
CCCC(CC)CC
InChI=1S/C8H18/c1-4-7-8(5-2)6-3/h8H,4-7H2,1-3H3
SFRKSDZMZHIISH-UHFFFAOYSA-N
CSID:11599, http://www.chemspider.com/Chemical-Structure.11599.html (accessed 16:54, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 105.69 (Adapted Stein & Brown method) Melting Pt (deg C): -80.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.9 (Mean VP of Antoine & Grain methods) BP (exp database): 118.6 deg C VP (exp database): 2.00E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.965 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E+000 atm-m3/mole Group Method: 4.06E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.755E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: 2.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.8000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9467 (weeks ) Biowin4 (Primary Survey Model) : 3.6829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.7119 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5355 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7557 BioHC Half-Life (days) : 5.6978 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.67E+003 Pa (20 mm Hg) Log Koa (Koawin est ): 2.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-009 Octanol/air (Koa) model: 3.16E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.06E-008 Mackay model : 9E-008 Octanol/air (Koa) model: 2.53E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.9714 E-12 cm3/molecule-sec Half-Life = 1.192 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.307 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.2 Log Koc: 2.669 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 = 2.531 (BCF = 340) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 3.01 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091 hours Half-Life from Model Lake : 101.5 hours (4.23 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.93 percent Total biodegradation: 0.08 percent Total sludge adsorption: 23.24 percent Total to Air: 76.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23.3 28.6 1000 Water 60.1 360 1000 Soil 4.76 720 1000 Sediment 11.8 3.24e+003 0 Persistence Time: 102 hr
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