(5-Methyl-2-furyl)methanethiol
Cc1ccc(o1)CS
InChI=1S/C6H8OS/c1-5-2-3-6(4-8)7-5/h2-3,8H,4H2,1H3
MGLMZOFGBDYNMH-UHFFFAOYSA-N
CSID:455235, http://www.chemspider.com/Chemical-Structure.455235.html (accessed 02:00, Apr 18, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.22 (Adapted Stein & Brown method) Melting Pt (deg C): -8.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.749 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 832.1 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 533 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.518E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -2.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.423 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7412 Biowin2 (Non-Linear Model) : 0.8539 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8410 (weeks ) Biowin4 (Primary Survey Model) : 3.5943 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3330 Biowin6 (MITI Non-Linear Model): 0.3204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2661 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): 90.8 Pa (0.681 mm Hg) Log Koa (Koawin est ): 4.423 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3E-008 Octanol/air (Koa) model: 6.5E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.19E-006 Mackay model : 2.64E-006 Octanol/air (Koa) model: 5.2E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.7328 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.92E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 454.7 Log Koc: 2.658 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 = 1.149 (BCF = 14.09) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 0.000232 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.013 hours Half-Life from Model Lake : 138.7 hours (5.78 days) Removal In Wastewater Treatment: Total removal: 12.49 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.55 percent Total to Air: 9.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.347 1.52 1000 Water 26.5 360 1000 Soil 73 720 1000 Sediment 0.158 3.24e+003 0 Persistence Time: 323 hr
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