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3-(Propylsulfanyl)-1-propene
CCCSCC=C
InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3
JMLIYQJQKZYHDQ-UHFFFAOYSA-N
CSID:89217, http://www.chemspider.com/Chemical-Structure.89217.html (accessed 16:25, Apr 24, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.01 (Adapted Stein & Brown method) Melting Pt (deg C): -58.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 466.8 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 275.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.280E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -1.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.878 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6922 Biowin2 (Non-Linear Model) : 0.7955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9423 (weeks ) Biowin4 (Primary Survey Model) : 3.6801 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5336 Biowin6 (MITI Non-Linear Model): 0.6374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6139 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6386 BioHC Half-Life (days) : 4.3508 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 855 Pa (6.41 mm Hg) Log Koa (Koawin est ): 3.878 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.51E-009 Octanol/air (Koa) model: 1.85E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.27E-007 Mackay model : 2.81E-007 Octanol/air (Koa) model: 1.48E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.5621 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.817 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 2.04E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.415 (BCF = 26.02) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 0.00182 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.447 hours Half-Life from Model Lake : 106.2 hours (4.424 days) Removal In Wastewater Treatment: Total removal: 44.25 percent Total biodegradation: 0.07 percent Total sludge adsorption: 2.92 percent Total to Air: 41.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.88 4.52 1000 Water 30.5 360 1000 Soil 67.3 720 1000 Sediment 0.324 3.24e+003 0 Persistence Time: 217 hr
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