Ethyl tetrahydro-4H-thiopyran-4-ylideneacetate
O=C(OCC)\C=C1/CCSCC1
InChI=1S/C9H14O2S/c1-2-11-9(10)7-8-3-5-12-6-4-8/h7H,2-6H2,1H3
BDKTXUZRZVUZRW-UHFFFAOYSA-N
CSID:8782971, http://www.chemspider.com/Chemical-Structure.8782971.html (accessed 08:59, Mar 29, 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) = 2.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.58 (Adapted Stein & Brown method) Melting Pt (deg C): 48.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0104 (Modified Grain method) Subcooled liquid VP: 0.0171 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): 283.2 log Kow used: 2.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1216.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-006 atm-m3/mole Group Method: 7.39E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.001E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.64 (KowWin est) Log Kaw used: -4.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.754 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8330 Biowin2 (Non-Linear Model) : 0.9884 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9277 (weeks ) Biowin4 (Primary Survey Model) : 3.8080 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6366 Biowin6 (MITI Non-Linear Model): 0.7346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4008 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.28 Pa (0.0171 mm Hg) Log Koa (Koawin est ): 6.754 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-006 Octanol/air (Koa) model: 1.39E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.75E-005 Mackay model : 0.000105 Octanol/air (Koa) model: 0.000111 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.9959 E-12 cm3/molecule-sec Half-Life = 0.198 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.377 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 7.64E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 258.4 Log Koc: 2.412 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.336 (BCF = 21.67) log Kow used: 2.64 (estimated) Volatilization from Water: Henry LC: 7.39E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.081E+004 hours (450.6 days) Half-Life from Model Lake : 1.181E+005 hours (4920 days) Removal In Wastewater Treatment: Total removal: 3.57 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.46 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 0.187 2.09 1000 Water 25.5 360 1000 Soil 74.1 720 1000 Sediment 0.224 3.24e+003 0 Persistence Time: 477 hr
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