Try beta.chemspider
3-(Ethylsulfanyl)-1-propyne
CCSCC#C
InChI=1S/C5H8S/c1-3-5-6-4-2/h1H,4-5H2,2H3
HGRTUSIZMXOMCD-UHFFFAOYSA-N
CSID:455763, http://www.chemspider.com/Chemical-Structure.455763.html (accessed 05:09, Jul 8, 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) = 1.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.91 (Adapted Stein & Brown method) Melting Pt (deg C): -43.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 12.6 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4823 log Kow used: 1.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1547.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.28E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.444E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.62 (KowWin est) Log Kaw used: -2.031 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6999 Biowin2 (Non-Linear Model) : 0.8301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9778 (weeks ) Biowin4 (Primary Survey Model) : 3.7032 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5133 Biowin6 (MITI Non-Linear Model): 0.6253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8085 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5921 BioHC Half-Life (days) : 3.9091 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.56E+003 Pa (11.7 mm Hg) Log Koa (Koawin est ): 3.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E-009 Octanol/air (Koa) model: 1.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.95E-008 Mackay model : 1.54E-007 Octanol/air (Koa) model: 8.79E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.4377 E-12 cm3/molecule-sec Half-Life = 0.456 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.476 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.12E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 0.548 (BCF = 3.532) log Kow used: 1.62 (estimated) Volatilization from Water: Henry LC: 0.000228 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.592 hours Half-Life from Model Lake : 123.1 hours (5.129 days) Removal In Wastewater Treatment: Total removal: 11.65 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 9.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.72 10.9 1000 Water 40.9 360 1000 Soil 55.3 720 1000 Sediment 0.104 3.24e+003 0 Persistence Time: 224 hr
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