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5-Methyl-2,3-dihydro-3-thiophenethiol
C/C1=C/C(S)CS1
InChI=1S/C5H8S2/c1-4-2-5(6)3-7-4/h2,5-6H,3H2,1H3
XMTPGJJWJZMORB-UHFFFAOYSA-N
CSID:15411777, http://www.chemspider.com/Chemical-Structure.15411777.html (accessed 05:54, Jun 1, 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 198.22 (Adapted Stein & Brown method) Melting Pt (deg C): 6.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.394 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 986.2 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1241.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.47E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.952E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -2.461 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6846 Biowin2 (Non-Linear Model) : 0.7560 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9069 (weeks ) Biowin4 (Primary Survey Model) : 3.6569 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3575 Biowin6 (MITI Non-Linear Model): 0.2429 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6024 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): 48 Pa (0.36 mm Hg) Log Koa (Koawin est ): 4.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E-008 Octanol/air (Koa) model: 1.42E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.26E-006 Mackay model : 5E-006 Octanol/air (Koa) model: 1.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.8828 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 235.3 Log Koc: 2.372 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 = 1.068 (BCF = 11.69) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 8.47E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.122 hours Half-Life from Model Lake : 195.9 hours (8.164 days) Removal In Wastewater Treatment: Total removal: 6.74 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 percent Total to Air: 4.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.21 1.23 1000 Water 27.5 360 1000 Soil 72.2 720 1000 Sediment 0.141 3.24e+003 0 Persistence Time: 370 hr
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