Try beta.chemspider
Methyl 2-methyl-2-sulfanylpropanoate
CC(C)(C(=O)OC)S
InChI=1S/C5H10O2S/c1-5(2,8)4(6)7-3/h8H,1-3H3
VLBKKPXFGMZCOX-UHFFFAOYSA-N
CSID:11655026, http://www.chemspider.com/Chemical-Structure.11655026.html (accessed 15:35, May 14, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 158.61 (Adapted Stein & Brown method) Melting Pt (deg C): -33.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8557 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10577 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 : 1.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.530E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -3.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6739 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8307 (weeks ) Biowin4 (Primary Survey Model) : 3.7296 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7255 Biowin6 (MITI Non-Linear Model): 0.8256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4350 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): 325 Pa (2.44 mm Hg) Log Koa (Koawin est ): 4.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E-009 Octanol/air (Koa) model: 8.45E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.33E-007 Mackay model : 7.38E-007 Octanol/air (Koa) model: 6.76E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.0522 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.35E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.65 Log Koc: 1.166 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec Kb Half-Life at pH 8: 3.551 years Kb Half-Life at pH 7: 35.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.215 (BCF = 1.639) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 1.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 62.84 hours (2.618 days) Half-Life from Model Lake : 782.6 hours (32.61 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 percent Total to Air: 0.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.13 7.77 1000 Water 42.4 360 1000 Soil 56.4 720 1000 Sediment 0.089 3.24e+003 0 Persistence Time: 344 hr
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