4-Methoxy-2-methyl-2-butanethiol
CC(C)(CCOC)S
InChI=1S/C6H14OS/c1-6(2,8)4-5-7-3/h8H,4-5H2,1-3H3
XVHGKKGBUDMTIQ-UHFFFAOYSA-N
CSID:458729, http://www.chemspider.com/Chemical-Structure.458729.html (accessed 17:01, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 153.88 (Adapted Stein & Brown method) Melting Pt (deg C): -39.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2263 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4459.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.615E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -2.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1523 Biowin2 (Non-Linear Model) : 0.0171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6817 (weeks-months) Biowin4 (Primary Survey Model) : 3.4909 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4819 Biowin6 (MITI Non-Linear Model): 0.4649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0579 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): 407 Pa (3.05 mm Hg) Log Koa (Koawin est ): 4.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.38E-009 Octanol/air (Koa) model: 4.58E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.66E-007 Mackay model : 5.9E-007 Octanol/air (Koa) model: 3.67E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.6928 E-12 cm3/molecule-sec Half-Life = 0.239 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.872 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.89 Log Koc: 1.253 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 = 0.735 (BCF = 5.436) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 9.5E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.323 hours Half-Life from Model Lake : 187.9 hours (7.831 days) Removal In Wastewater Treatment: Total removal: 6.71 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 percent Total to Air: 4.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.919 5.74 1000 Water 34.4 900 1000 Soil 64.6 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 486 hr
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