- 3 of 3 defined stereocentres
(1r)-1,3,5-Trimethylcyclohexane
C[C@H]1C[C@@H](C[C@@H](C1)C)C
InChI=1S/C9H18/c1-7-4-8(2)6-9(3)5-7/h7-9H,4-6H2,1-3H3/t7-,8-,9-
ODNRTOSCFYDTKF-FBJIGQNJSA-N
CSID:10298124, http://www.chemspider.com/Chemical-Structure.10298124.html (accessed 11:50, 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) = 4.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 139.67 (Adapted Stein & Brown method) Melting Pt (deg C): -57.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.62 (Mean VP of Antoine & Grain methods) MP (exp database): -49.7 deg C BP (exp database): 141 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.564 log Kow used: 4.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.97E-001 atm-m3/mole Group Method: 9.52E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.773E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.43 (KowWin est) Log Kaw used: 1.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.042 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6874 Biowin2 (Non-Linear Model) : 0.7714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9202 (weeks ) Biowin4 (Primary Survey Model) : 3.6656 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4343 Biowin6 (MITI Non-Linear Model): 0.3231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3557 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5471 BioHC Half-Life (days) : 3.5243 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 939 Pa (7.04 mm Hg) Log Koa (Koawin est ): 3.042 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.2E-009 Octanol/air (Koa) model: 2.7E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.15E-007 Mackay model : 2.56E-007 Octanol/air (Koa) model: 2.16E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.5461 E-12 cm3/molecule-sec Half-Life = 0.790 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.475 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.86E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 703 Log Koc: 2.847 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 = 2.710 (BCF = 512.7) log Kow used: 4.43 (estimated) Volatilization from Water: Henry LC: 0.597 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.148 hours Half-Life from Model Lake : 106.7 hours (4.447 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.67 percent Total biodegradation: 0.10 percent Total sludge adsorption: 31.14 percent Total to Air: 68.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.8 19 1000 Water 46.5 360 1000 Soil 25.5 720 1000 Sediment 15.2 3.24e+003 0 Persistence Time: 131 hr
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