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2-(4-Methylpentyl)thiophene
CC(C)CCCc1cccs1
InChI=1S/C10H16S/c1-9(2)5-3-6-10-7-4-8-11-10/h4,7-9H,3,5-6H2,1-2H3
RONOQLHKFNVMRG-UHFFFAOYSA-N
CSID:492320, http://www.chemspider.com/Chemical-Structure.492320.html (accessed 23:21, Jul 6, 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) = 4.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 227.57 (Adapted Stein & Brown method) Melting Pt (deg C): 20.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0887 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.582 log Kow used: 4.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.436 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.519E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.74 (KowWin est) Log Kaw used: -0.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.005 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7221 Biowin2 (Non-Linear Model) : 0.7678 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7524 (weeks ) Biowin4 (Primary Survey Model) : 3.5364 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2294 Biowin6 (MITI Non-Linear Model): 0.2143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1550 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.5440 BioHC Half-Life (days) : 34.9925 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 11.1 Pa (0.0834 mm Hg) Log Koa (Koawin est ): 5.005 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.7E-007 Octanol/air (Koa) model: 2.48E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.74E-006 Mackay model : 2.16E-005 Octanol/air (Koa) model: 1.99E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.3763 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.225 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2723 Log Koc: 3.435 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 = 2.952 (BCF = 894.8) log Kow used: 4.74 (estimated) Volatilization from Water: Henry LC: 0.0133 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.381 hours Half-Life from Model Lake : 123.8 hours (5.16 days) Removal In Wastewater Treatment: Total removal: 90.45 percent Total biodegradation: 0.27 percent Total sludge adsorption: 48.78 percent Total to Air: 41.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.32 8.45 1000 Water 14.6 360 1000 Soil 74.6 720 1000 Sediment 9.47 3.24e+003 0 Persistence Time: 420 hr
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