O-Methyl S-(3-phenyl-2-propyn-1-yl) carbonodithioate
COC(=S)SCC#Cc1ccccc1 CopyCopied
InChI=1S/C11H10OS2/c1-12-11(13)14-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,9H2,1H3 CopyCopied
FLVAUNCIROOCLG-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.26 (Adapted Stein & Brown method) Melting Pt (deg C): 114.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000264 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): 248.2 log Kow used: 2.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.9258 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.34E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.066E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.49 (KowWin est) Log Kaw used: -5.586 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7698 Biowin2 (Non-Linear Model) : 0.8390 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7299 (weeks-months) Biowin4 (Primary Survey Model) : 3.5319 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1417 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5235 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0352 Pa (0.000264 mm Hg) Log Koa (Koawin est ): 8.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E-005 Octanol/air (Koa) model: 2.92E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00307 Mackay model : 0.00677 Octanol/air (Koa) model: 0.00233 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8348 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.392 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00492 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.33 Log Koc: 1.888 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 = 1.220 (BCF = 16.6) log Kow used: 2.49 (estimated) Volatilization from Water: Henry LC: 6.34E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+004 hours (573.8 days) Half-Life from Model Lake : 1.504E+005 hours (6265 days) Removal In Wastewater Treatment: Total removal: 3.07 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.97 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.198 6.73 1000 Water 20.6 900 1000 Soil 79 1.8e+003 1000 Sediment 0.166 8.1e+003 0 Persistence Time: 1.12e+003 hr
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