2-Propylthiophene
CCCc1cccs1
InChI=1S/C7H10S/c1-2-4-7-5-3-6-8-7/h3,5-6H,2,4H2,1H3
BTXIJTYYMLCUHI-UHFFFAOYSA-N
CSID:66411, http://www.chemspider.com/Chemical-Structure.66411.html (accessed 15:52, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.34 (Adapted Stein & Brown method) Melting Pt (deg C): -3.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods) BP (exp database): 158 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 132.9 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 135.89 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.69E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.449E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -0.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.973 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7421 Biowin2 (Non-Linear Model) : 0.8574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8454 (weeks ) Biowin4 (Primary Survey Model) : 3.5971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3554 Biowin6 (MITI Non-Linear Model): 0.3933 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3744 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2835 BioHC Half-Life (days) : 19.2075 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 336 Pa (2.52 mm Hg) Log Koa (Koawin est ): 3.973 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-009 Octanol/air (Koa) model: 2.31E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-007 Mackay model : 7.14E-007 Octanol/air (Koa) model: 1.85E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.1455 E-12 cm3/molecule-sec Half-Life = 0.409 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.909 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.874 (BCF = 74.8) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 0.00569 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.262 hours Half-Life from Model Lake : 108 hours (4.499 days) Removal In Wastewater Treatment: Total removal: 70.83 percent Total biodegradation: 0.07 percent Total sludge adsorption: 6.50 percent Total to Air: 64.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.45 9.82 1000 Water 26.6 360 1000 Soil 69.1 720 1000 Sediment 0.855 3.24e+003 0 Persistence Time: 237 hr
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