1-Isopropyl-4-methylcyclohexene
CC1CCC(=CC1)C(C)C
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3
YYCPSEFQLGXPCO-UHFFFAOYSA-N
CSID:9942, http://www.chemspider.com/Chemical-Structure.9942.html (accessed 00:02, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 162.18 (Adapted Stein & Brown method) Melting Pt (deg C): -42.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34 (Mean VP of Antoine & Grain methods) BP (exp database): 167.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.84 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.2359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.314E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: 0.997 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.833 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6817 Biowin2 (Non-Linear Model) : 0.7399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8936 (weeks ) Biowin4 (Primary Survey Model) : 3.6483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3292 Biowin6 (MITI Non-Linear Model): 0.2894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0374 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7770 BioHC Half-Life (days) : 5.9840 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 285 Pa (2.14 mm Hg) Log Koa (Koawin est ): 3.833 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-008 Octanol/air (Koa) model: 1.67E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.8E-007 Mackay model : 8.41E-007 Octanol/air (Koa) model: 1.34E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9876 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.337 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.1E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1324 Log Koc: 3.122 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 = 3.022 (BCF = 1053) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 0.243 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.203 hours Half-Life from Model Lake : 111.7 hours (4.655 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.28 percent Total biodegradation: 0.15 percent Total sludge adsorption: 44.34 percent Total to Air: 54.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.205 0.516 1000 Water 24.7 360 1000 Soil 55.5 720 1000 Sediment 19.5 3.24e+003 0 Persistence Time: 245 hr
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