3-(Allylsulfanyl)-1-propene
C=CCSCC=C
InChI=1S/C6H10S/c1-3-5-7-6-4-2/h3-4H,1-2,5-6H2
UBJVUCKUDDKUJF-UHFFFAOYSA-N
CSID:11128, http://www.chemspider.com/Chemical-Structure.11128.html (accessed 21:16, Apr 16, 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) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 136.32 (Adapted Stein & Brown method) Melting Pt (deg C): -59.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78 (Mean VP of Antoine & Grain methods) MP (exp database): -85 deg C BP (exp database): 138.6 deg C VP (exp database): 9.22E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 620.5 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.67 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.642E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -1.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6932 Biowin2 (Non-Linear Model) : 0.8001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9468 (weeks ) Biowin4 (Primary Survey Model) : 3.6830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5083 Biowin6 (MITI Non-Linear Model): 0.5643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4469 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6491 BioHC Half-Life (days) : 4.4579 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.23E+003 Pa (9.22 mm Hg) Log Koa (Koawin est ): 3.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.44E-009 Octanol/air (Koa) model: 1.81E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.81E-008 Mackay model : 1.95E-007 Octanol/air (Koa) model: 1.45E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.8704 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.864 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec Half-Life = 0.477 Days (at 7E11 mol/cm3) Half-Life = 11.460 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.42E-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 = 1.310 (BCF = 20.43) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 0.00135 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.554 hours Half-Life from Model Lake : 106.6 hours (4.44 days) Removal In Wastewater Treatment: Total removal: 37.55 percent Total biodegradation: 0.08 percent Total sludge adsorption: 2.58 percent Total to Air: 34.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.2 2.81 1000 Water 31.5 360 1000 Soil 67.1 720 1000 Sediment 0.263 3.24e+003 0 Persistence Time: 216 hr
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