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S-Methyl cyclohexanecarbothioate
CSC(=O)C1CCCCC1
InChI=1S/C8H14OS/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
HOLMUCQSIURQIB-UHFFFAOYSA-N
CSID:485033, http://www.chemspider.com/Chemical-Structure.485033.html (accessed 09:34, May 4, 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) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.84 (Adapted Stein & Brown method) Melting Pt (deg C): 9.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0788 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 517.7 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3416.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -2.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6722 Biowin2 (Non-Linear Model) : 0.6817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8494 (weeks ) Biowin4 (Primary Survey Model) : 3.6194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3528 Biowin6 (MITI Non-Linear Model): 0.2748 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1959 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): 9.91 Pa (0.0743 mm Hg) Log Koa (Koawin est ): 4.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E-007 Octanol/air (Koa) model: 1.64E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.09E-005 Mackay model : 2.42E-005 Octanol/air (Koa) model: 1.31E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.9588 E-12 cm3/molecule-sec Half-Life = 0.631 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.568 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.76E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.63 Log Koc: 1.998 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 = 1.220 (BCF = 16.59) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.802 hours Half-Life from Model Lake : 190.6 hours (7.941 days) Removal In Wastewater Treatment: Total removal: 8.32 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.85 percent Total to Air: 5.37 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.09 15.1 1000 Water 24.9 360 1000 Soil 72.8 720 1000 Sediment 0.171 3.24e+003 0 Persistence Time: 385 hr
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