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2-Butyl-1,1,3-trimethylcyclohexane
CCCCC1C(CCCC1(C)C)C
InChI=1S/C13H26/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h11-12H,5-10H2,1-4H3
PUUCZCJOATUHNE-UHFFFAOYSA-N
CSID:478435, http://www.chemspider.com/Chemical-Structure.478435.html (accessed 15:45, May 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) = 6.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 212.29 (Adapted Stein & Brown method) Melting Pt (deg C): -1.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.287 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05822 log Kow used: 6.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030605 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.85E+000 atm-m3/mole Group Method: 3.79E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.183E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.36 (KowWin est) Log Kaw used: 1.879 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5852 Biowin2 (Non-Linear Model) : 0.6318 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8824 (weeks ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4712 Biowin6 (MITI Non-Linear Model): 0.3722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3373 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2967 BioHC Half-Life (days) : 19.8014 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 35.5 Pa (0.266 mm Hg) Log Koa (Koawin est ): 4.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E-008 Octanol/air (Koa) model: 7.43E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.06E-006 Mackay model : 6.77E-006 Octanol/air (Koa) model: 5.94E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.4283 E-12 cm3/molecule-sec Half-Life = 0.693 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.91E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7153 Log Koc: 3.854 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 = 4.194 (BCF = 1.561e+004) log Kow used: 6.36 (estimated) Volatilization from Water: Henry LC: 1.85 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.378 hours Half-Life from Model Lake : 128.3 hours (5.344 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.57 percent Total biodegradation: 0.21 percent Total sludge adsorption: 61.36 percent Total to Air: 37.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.03 16.6 1000 Water 5.82 360 1000 Soil 29.1 720 1000 Sediment 64 3.24e+003 0 Persistence Time: 883 hr
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