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5-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)[1,3]dithiolo[4,5-d][1,3]dithiol-2-one
O=C1SC=2SC(\SC=2S1)=C3\SC=4SCCSC=4S3
InChI=1S/C9H4OS8/c10-9-17-7-8(18-9)16-6(15-7)5-13-3-4(14-5)12-2-1-11-3/h1-2H2
SAOPTUOVFLDHDS-UHFFFAOYSA-N
CSID:8771587, http://www.chemspider.com/Chemical-Structure.8771587.html (accessed 00:51, Jul 6, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 520.72 (Adapted Stein & Brown method) Melting Pt (deg C): 222.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.34E-011 (Modified Grain method) Subcooled liquid VP: 8.18E-009 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): 16.4 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1282.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.956E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5644 Biowin2 (Non-Linear Model) : 0.0792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3492 (weeks-months) Biowin4 (Primary Survey Model) : 3.2928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3926 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5961 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): 1.09E-006 Pa (8.18E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.75 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 360.1216 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.385 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.525000 E-17 cm3/molecule-sec Half-Life = 2.183 Days (at 7E11 mol/cm3) Half-Life = 52.389 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7615 Log Koc: 3.882 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 = 1.433 (BCF = 27.13) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.96E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.869E+008 hours (2.445E+007 days) Half-Life from Model Lake : 6.403E+009 hours (2.668E+008 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 0.00229 0.703 1000 Water 14.4 900 1000 Soil 85.4 1.8e+003 1000 Sediment 0.2 8.1e+003 0 Persistence Time: 1.65e+003 hr
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