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- 1 of 2 defined stereocentres
(2R)-2-Methoxy-2-(trimethylsilyl)cyclohexanol
CO[C@]1(CCCCC1O)[Si](C)(C)C
InChI=1S/C10H22O2Si/c1-12-10(13(2,3)4)8-6-5-7-9(10)11/h9,11H,5-8H2,1-4H3/t9?,10-/m1/s1
JOSYMWZCBQOYPQ-QVDQXJPCSA-N
CSID:10011309, http://www.chemspider.com/Chemical-Structure.10011309.html (accessed 11:20, Apr 23, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.36 (Adapted Stein & Brown method) Melting Pt (deg C): 38.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00341 (Modified Grain method) Subcooled liquid VP: 0.00448 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 189.1 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.802E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -5.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2786 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6911 (weeks-months) Biowin4 (Primary Survey Model) : 3.5220 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4333 Biowin6 (MITI Non-Linear Model): 0.2449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3815 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.597 Pa (0.00448 mm Hg) Log Koa (Koawin est ): 8.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.02E-006 Octanol/air (Koa) model: 7.82E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000181 Mackay model : 0.000402 Octanol/air (Koa) model: 0.00621 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.9094 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.299 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000291 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.881 (BCF = 75.97) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.72E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4844 hours (201.8 days) Half-Life from Model Lake : 5.296E+004 hours (2207 days) Removal In Wastewater Treatment: Total removal: 10.05 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.226 6.6 1000 Water 17.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.88 8.1e+003 0 Persistence Time: 1.14e+003 hr
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