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1-(Methylsulfanyl)-4-(phenylethynyl)benzene
CSc1ccc(cc1)C#Cc2ccccc2
InChI=1S/C15H12S/c1-16-15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
MGDAZGZNODVOKM-UHFFFAOYSA-N
CSID:13912968, http://www.chemspider.com/Chemical-Structure.13912968.html (accessed 06:23, Apr 27, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.12 (Adapted Stein & Brown method) Melting Pt (deg C): 114.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-005 (Modified Grain method) Subcooled liquid VP: 0.000154 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): 3.668 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44299 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.617E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -4.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7688 Biowin2 (Non-Linear Model) : 0.8351 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7255 (weeks-months) Biowin4 (Primary Survey Model) : 3.5290 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1192 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1158 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6693 BioHC Half-Life (days) : 4.6695 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0205 Pa (0.000154 mm Hg) Log Koa (Koawin est ): 8.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000146 Octanol/air (Koa) model: 0.000147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00525 Mackay model : 0.0116 Octanol/air (Koa) model: 0.0116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6568 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.600 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Fraction sorbed to airborne particulates (phi): 0.0084 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.518E+004 Log Koc: 4.814 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 = 2.861 (BCF = 726) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.7E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 517.3 hours (21.56 days) Half-Life from Model Lake : 5769 hours (240.4 days) Removal In Wastewater Treatment: Total removal: 62.18 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.58 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.229 6.47 1000 Water 14.4 900 1000 Soil 71.1 1.8e+003 1000 Sediment 14.2 8.1e+003 0 Persistence Time: 1.23e+003 hr
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