Try beta.chemspider
3-Methylbutyl sulfanylacetate
CC(C)CCOC(=O)CS
InChI=1S/C7H14O2S/c1-6(2)3-4-9-7(8)5-10/h6,10H,3-5H2,1-2H3
WNMCXBGTMQTKEU-UHFFFAOYSA-N
CSID:467633, http://www.chemspider.com/Chemical-Structure.467633.html (accessed 08:55, Jun 5, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.04 (Adapted Stein & Brown method) Melting Pt (deg C): -16.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 870.2 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 734.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.912E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -3.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8445 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9808 (weeks ) Biowin4 (Primary Survey Model) : 3.8426 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6716 Biowin6 (MITI Non-Linear Model): 0.8199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7609 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 29.6 Pa (0.222 mm Hg) Log Koa (Koawin est ): 5.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-007 Octanol/air (Koa) model: 5.05E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.66E-006 Mackay model : 8.11E-006 Octanol/air (Koa) model: 4.04E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.7303 E-12 cm3/molecule-sec Half-Life = 0.263 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.151 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.88E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 62.3 Log Koc: 1.794 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.347E+000 L/mol-sec Kb Half-Life at pH 8: 5.956 days Kb Half-Life at pH 7: 59.564 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 9.998) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 1.93E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 39.94 hours (1.664 days) Half-Life from Model Lake : 542.5 hours (22.61 days) Removal In Wastewater Treatment: Total removal: 3.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.37 percent Total to Air: 1.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.756 6.3 1000 Water 29.2 360 1000 Soil 69.9 720 1000 Sediment 0.133 3.24e+003 0 Persistence Time: 411 hr
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