3-Ethylheptane
CCCCC(CC)CC
InChI=1S/C9H20/c1-4-7-8-9(5-2)6-3/h9H,4-8H2,1-3H3
PSVQKOKKLWHNRP-UHFFFAOYSA-N
CSID:46880, http://www.chemspider.com/Chemical-Structure.46880.html (accessed 11:48, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 129.04 (Adapted Stein & Brown method) Melting Pt (deg C): -67.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods) MP (exp database): -114.9 deg C BP (exp database): 143 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.691 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.47708 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E+000 atm-m3/mole Group Method: 5.73E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.384E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: 2.214 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7949 Biowin2 (Non-Linear Model) : 0.9540 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2141 (weeks ) Biowin4 (Primary Survey Model) : 3.9318 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5282 Biowin6 (MITI Non-Linear Model): 0.7169 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2437 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8221 BioHC Half-Life (days) : 6.6391 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 859 Pa (6.44 mm Hg) Log Koa (Koawin est ): 2.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.49E-009 Octanol/air (Koa) model: 7.35E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.26E-007 Mackay model : 2.8E-007 Octanol/air (Koa) model: 5.88E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.3845 E-12 cm3/molecule-sec Half-Life = 1.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.03E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 859.8 Log Koc: 2.934 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 = 2.910 (BCF = 812.1) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156 hours Half-Life from Model Lake : 107.6 hours (4.482 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.95 percent Total biodegradation: 0.12 percent Total sludge adsorption: 39.61 percent Total to Air: 60.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 16.6 24.7 1000 Water 47.7 360 1000 Soil 8.02 720 1000 Sediment 27.7 3.24e+003 0 Persistence Time: 128 hr
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