3-Methylcyclohexene
CC1CCCC=C1
InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h3,5,7H,2,4,6H2,1H3
UZPWKTCMUADILM-UHFFFAOYSA-N
CSID:11085, http://www.chemspider.com/Chemical-Structure.11085.html (accessed 11:42, Apr 16, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 109.94 (Adapted Stein & Brown method) Melting Pt (deg C): -72.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 38.2 (Mean VP of Antoine & Grain methods) BP (exp database): 103 deg C VP (exp database): 3.47E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 45.39 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.319 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.79E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: 0.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9866 (weeks ) Biowin4 (Primary Survey Model) : 3.7090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5104 Biowin6 (MITI Non-Linear Model): 0.6001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2889 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6731 BioHC Half-Life (days) : 4.7112 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.63E+003 Pa (34.7 mm Hg) Log Koa (Koawin est ): 2.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.48E-010 Octanol/air (Koa) model: 1.64E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.34E-008 Mackay model : 5.19E-008 Octanol/air (Koa) model: 1.31E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9284 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.040 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 3.76E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.901 (BCF = 79.66) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 0.0879 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.007 hours Half-Life from Model Lake : 93.22 hours (3.884 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.25 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.56 percent Total to Air: 91.65 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.35 1.03 1000 Water 71.3 360 1000 Soil 24.9 720 1000 Sediment 2.48 3.24e+003 0 Persistence Time: 86.3 hr
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