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S-(6-Bromohexyl) ethanethioate
BrCCCCCCSC(C)=O
InChI=1S/C8H15BrOS/c1-8(10)11-7-5-3-2-4-6-9/h2-7H2,1H3
NLHXLQGFUZRCGN-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
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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) = 3.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.06 (Adapted Stein & Brown method) Melting Pt (deg C): 49.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00367 (Modified Grain method) Subcooled liquid VP: 0.00621 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 71.16 log Kow used: 3.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.623E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.02 (KowWin est) Log Kaw used: -2.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.936 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5875 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6996 (weeks-months) Biowin4 (Primary Survey Model) : 3.5380 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3943 Biowin6 (MITI Non-Linear Model): 0.0880 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2715 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): 0.828 Pa (0.00621 mm Hg) Log Koa (Koawin est ): 5.936 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-006 Octanol/air (Koa) model: 2.12E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000131 Mackay model : 0.00029 Octanol/air (Koa) model: 1.69E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9014 E-12 cm3/molecule-sec Half-Life = 0.981 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.774 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00021 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.1 Log Koc: 2.226 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 = 1.627 (BCF = 42.4) log Kow used: 3.02 (estimated) Volatilization from Water: Henry LC: 2.97E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 32.06 hours (1.336 days) Half-Life from Model Lake : 479.5 hours (19.98 days) Removal In Wastewater Treatment: Total removal: 7.34 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.69 percent Total to Air: 1.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.01 23.5 1000 Water 17.9 900 1000 Soil 80.7 1.8e+003 1000 Sediment 0.426 8.1e+003 0 Persistence Time: 976 hr
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