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Ethyl thieno[3,4-b]thiophene-2-carboxylate
O=C(OCC)c2sc1cscc1c2
InChI=1S/C9H8O2S2/c1-2-11-9(10)7-3-6-4-12-5-8(6)13-7/h3-5H,2H2,1H3
BQFOVHAXENIETB-UHFFFAOYSA-N
CSID:8211680, http://www.chemspider.com/Chemical-Structure.8211680.html (accessed 03:29, Jul 8, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 328.99 (Adapted Stein & Brown method) Melting Pt (deg C): 106.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-005 (Modified Grain method) Subcooled liquid VP: 0.000413 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): 79.36 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 174.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.288E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -4.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8207 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8703 (weeks ) Biowin4 (Primary Survey Model) : 3.7704 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4988 Biowin6 (MITI Non-Linear Model): 0.4141 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6681 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): 0.0551 Pa (0.000413 mm Hg) Log Koa (Koawin est ): 7.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.45E-005 Octanol/air (Koa) model: 6.24E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00196 Mackay model : 0.00434 Octanol/air (Koa) model: 0.000499 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.6442 E-12 cm3/molecule-sec Half-Life = 1.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.848 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00315 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 466.8 Log Koc: 2.669 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.714 (BCF = 51.82) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 642.9 hours (26.79 days) Half-Life from Model Lake : 7135 hours (297.3 days) Removal In Wastewater Treatment: Total removal: 7.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.93 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.93 29.7 1000 Water 24.2 360 1000 Soil 73.3 720 1000 Sediment 0.527 3.24e+003 0 Persistence Time: 486 hr
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