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S-Methyl bromoethanethioate
BrCC(=O)SC
InChI=1S/C3H5BrOS/c1-6-3(5)2-4/h2H2,1H3
QQIWRDRQNJIOKB-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 186.87 (Adapted Stein & Brown method) Melting Pt (deg C): -5.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.691 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.037e+004 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43559 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.19E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.545E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -3.532 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6209 Biowin2 (Non-Linear Model) : 0.0211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8546 (weeks ) Biowin4 (Primary Survey Model) : 3.6392 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3558 Biowin6 (MITI Non-Linear Model): 0.0786 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1416 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): 83.7 Pa (0.628 mm Hg) Log Koa (Koawin est ): 4.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E-008 Octanol/air (Koa) model: 3.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.29E-006 Mackay model : 2.87E-006 Octanol/air (Koa) model: 2.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7537 E-12 cm3/molecule-sec Half-Life = 6.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 73.188 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.08E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.254 Log Koc: 0.917 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 = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 7.19E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 107.2 hours (4.467 days) Half-Life from Model Lake : 1278 hours (53.27 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.85 146 1000 Water 44.1 360 1000 Soil 48.9 720 1000 Sediment 0.0836 3.24e+003 0 Persistence Time: 361 hr
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