2-Methyltetrahydrothiophene
CC1CCCS1
InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
AJPGNQYBSTXCJE-UHFFFAOYSA-N
CSID:14940, http://www.chemspider.com/Chemical-Structure.14940.html (accessed 01:26, Apr 20, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 122.44 (Adapted Stein & Brown method) Melting Pt (deg C): -40.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.35 (Mean VP of Antoine & Grain methods) MP (exp database): -100.7 deg C BP (exp database): 134 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1503 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2075.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.11E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.471E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -1.479 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6989 Biowin2 (Non-Linear Model) : 0.8260 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9733 (weeks ) Biowin4 (Primary Survey Model) : 3.7003 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4801 Biowin6 (MITI Non-Linear Model): 0.5436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4359 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9464 BioHC Half-Life (days) : 8.8390 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.03E+003 Pa (7.71 mm Hg) Log Koa (Koawin est ): 3.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.92E-009 Octanol/air (Koa) model: 1.2E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-007 Mackay model : 2.33E-007 Octanol/air (Koa) model: 9.6E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3228 E-12 cm3/molecule-sec Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.019 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.69E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 145.3 Log Koc: 2.162 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 = 0.999 (BCF = 9.977) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 0.000811 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.761 hours Half-Life from Model Lake : 104 hours (4.333 days) Removal In Wastewater Treatment: Total removal: 27.36 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.94 percent Total to Air: 25.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.03 12 1000 Water 36.2 360 1000 Soil 58.6 720 1000 Sediment 0.165 3.24e+003 0 Persistence Time: 199 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight