2,4-Dimethylthiophene
Cc1cc(sc1)C
InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
CPULIKNSOUFMPL-UHFFFAOYSA-N
CSID:31596, http://www.chemspider.com/Chemical-Structure.31596.html (accessed 06:05, Apr 19, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 159.09 (Adapted Stein & Brown method) Melting Pt (deg C): -8.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16 (Mean VP of Antoine & Grain methods) BP (exp database): 140.7 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 351.5 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 427.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.587E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -0.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8035 Biowin2 (Non-Linear Model) : 0.9289 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8015 (weeks ) Biowin4 (Primary Survey Model) : 3.5488 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4777 Biowin6 (MITI Non-Linear Model): 0.5353 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0983 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0946 BioHC Half-Life (days) : 12.4335 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 755 Pa (5.66 mm Hg) Log Koa (Koawin est ): 3.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.98E-009 Octanol/air (Koa) model: 1.37E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.44E-007 Mackay model : 3.18E-007 Octanol/air (Koa) model: 1.09E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.2211 E-12 cm3/molecule-sec Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.31E-007 (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 = 1.539 (BCF = 34.59) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 0.00357 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.255 hours Half-Life from Model Lake : 102.5 hours (4.271 days) Removal In Wastewater Treatment: Total removal: 59.89 percent Total biodegradation: 0.06 percent Total sludge adsorption: 3.26 percent Total to Air: 56.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.97 3.94 1000 Water 33.7 360 1000 Soil 63.9 720 1000 Sediment 0.477 3.24e+003 0 Persistence Time: 190 hr
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