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(1-Propyn-1-ylsulfanyl)benzene
CC#CSc1ccccc1
InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,1H3
WGIDBXUWYGBHKT-UHFFFAOYSA-N
CSID:513413, http://www.chemspider.com/Chemical-Structure.513413.html (accessed 09:13, May 4, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.38 (Adapted Stein & Brown method) Melting Pt (deg C): 46.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0279 (Modified Grain method) Subcooled liquid VP: 0.0435 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 278.5 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.46E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.954E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -2.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.084 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8051 Biowin2 (Non-Linear Model) : 0.9372 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8936 (weeks ) Biowin4 (Primary Survey Model) : 3.6388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3127 Biowin6 (MITI Non-Linear Model): 0.2436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4975 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5852 BioHC Half-Life (days) : 3.8481 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.8 Pa (0.0435 mm Hg) Log Koa (Koawin est ): 5.084 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17E-007 Octanol/air (Koa) model: 2.98E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.87E-005 Mackay model : 4.14E-005 Octanol/air (Koa) model: 2.38E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7067 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.232 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1761 Log Koc: 3.246 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 = 1.503 (BCF = 31.82) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.125 hours Half-Life from Model Lake : 168.9 hours (7.037 days) Removal In Wastewater Treatment: Total removal: 11.04 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.36 percent Total to Air: 6.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.938 6.46 1000 Water 22.2 360 1000 Soil 76.6 720 1000 Sediment 0.287 3.24e+003 0 Persistence Time: 402 hr
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