4-Methyldibenzo[b,d]thiophene
Cc1cccc2c1sc3c2cccc3
InChI=1S/C13H10S/c1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11/h2-8H,1H3
NICUQYHIOMMFGV-UHFFFAOYSA-N
CSID:28202, http://www.chemspider.com/Chemical-Structure.28202.html (accessed 11:45, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.87 (Adapted Stein & Brown method) Melting Pt (deg C): 99.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-005 (Modified Grain method) Subcooled liquid VP: 0.000373 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): 0.256 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.134E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -3.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7078 Biowin2 (Non-Linear Model) : 0.6836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6861 (weeks-months) Biowin4 (Primary Survey Model) : 3.4931 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2212 Biowin6 (MITI Non-Linear Model): 0.1140 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2037 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.4664 BioHC Half-Life (days) : 29.2695 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0497 Pa (0.000373 mm Hg) Log Koa (Koawin est ): 8.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.03E-005 Octanol/air (Koa) model: 3.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00217 Mackay model : 0.0048 Octanol/air (Koa) model: 0.00274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.1253 E-12 cm3/molecule-sec Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.378 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00349 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.867E+004 Log Koc: 4.271 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 = 3.025 (BCF = 1060) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 1.21E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 69.57 hours (2.899 days) Half-Life from Model Lake : 877 hours (36.54 days) Removal In Wastewater Treatment: Total removal: 72.07 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.27 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.415 12.8 1000 Water 12.6 900 1000 Soil 66.7 1.8e+003 1000 Sediment 20.3 8.1e+003 0 Persistence Time: 1.3e+003 hr
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