2-(5,6-Dihydro[1,3]dithiolo[4,5-b][1,4]dioxin-2-ylidene)-5,6-dihydro[1,3]dithiolo[4,5-b][1,4]dioxine
C1COC2=C(O1)SC(=C3SC4=C(S3)OCCO4)S2
InChI=1S/C10H8O4S4/c1-2-12-6-5(11-1)15-9(16-6)10-17-7-8(18-10)14-4-3-13-7/h1-4H2
QFUHUWZDTBITGQ-UHFFFAOYSA-N
CSID:2043246, http://www.chemspider.com/Chemical-Structure.2043246.html (accessed 16:58, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.63 (Adapted Stein & Brown method) Melting Pt (deg C): 180.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-006 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): 1.139e+005 log Kow used: -1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.240E-013 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) : -0.7944 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4564 (weeks-months) Biowin4 (Primary Survey Model) : 3.3465 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1563 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6730 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 516.6312 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.906 Min Ozone Reaction: OVERALL Ozone Rate Constant = 8.925000 E-17 cm3/molecule-sec Half-Life = 0.128 Days (at 7E11 mol/cm3) Half-Life = 3.082 Hrs Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -1.27 (estimated) Volatilization from Water: Henry LC: 1.24E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.452E+009 hours (3.522E+008 days) Half-Life from Model Lake : 9.22E+010 hours (3.842E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.09e-006 0.428 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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