Try beta.chemspider
Ethylcyclohexane
CCC1CCCCC1
InChI=1S/C8H16/c1-2-8-6-4-3-5-7-8/h8H,2-7H2,1H3
IIEWJVIFRVWJOD-UHFFFAOYSA-N
CSID:14751, http://www.chemspider.com/Chemical-Structure.14751.html (accessed 09:20, May 13, 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) = 4.08 Log Kow (Exper. database match) = 4.56 Exper. Ref: Ritter,S et al (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.14 (Adapted Stein & Brown method) Melting Pt (deg C): -61.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.3 (Mean VP of Antoine & Grain methods) MP (exp database): -111.3 deg C BP (exp database): 131.9 deg C VP (exp database): 1.28E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.962 log Kow used: 4.56 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 6.3 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7148 mg/L Wat Sol (Exper. database match) = 6.30 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 : 4.50E-001 atm-m3/mole Group Method: 4.66E-001 atm-m3/mole Exper Database: 3.00E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.211E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (exp database) Log Kaw used: 1.089 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.471 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6941 Biowin2 (Non-Linear Model) : 0.8046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9512 (weeks ) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5392 Biowin6 (MITI Non-Linear Model): 0.6874 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2219 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9303 BioHC Half-Life (days) : 8.5181 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.71E+003 Pa (12.8 mm Hg) Log Koa (Koawin est ): 3.471 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-009 Octanol/air (Koa) model: 7.26E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.35E-008 Mackay model : 1.41E-007 Octanol/air (Koa) model: 5.81E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9914 E-12 cm3/molecule-sec Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.02E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 2.811 (BCF = 647.4) log Kow used: 4.56 (expkow database) Volatilization from Water: Henry LC: 0.3 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.083 hours Half-Life from Model Lake : 100.6 hours (4.193 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.38 percent Total biodegradation: 0.12 percent Total sludge adsorption: 35.75 percent Total to Air: 63.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.64 21.4 1000 Water 33.6 360 1000 Soil 42.1 720 1000 Sediment 14.7 3.24e+003 0 Persistence Time: 182 hr
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