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Methyl 2-(5,7-dimethyl-1,3-benzoxathiol-2-ylidene)-3,3,3-trifluoropropanoate
Cc1cc(c2c(c1)SC(=C(C(=O)OC)C(F)(F)F)O2)C
InChI=1S/C13H11F3O3S/c1-6-4-7(2)10-8(5-6)20-12(19-10)9(11(17)18-3)13(14,15)16/h4-5H,1-3H3
DHXLTOMAUJNWCT-UHFFFAOYSA-N
CSID:541770, http://www.chemspider.com/Chemical-Structure.541770.html (accessed 05:10, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 335.83 (Adapted Stein & Brown method) Melting Pt (deg C): 110.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-005 (Modified Grain method) Subcooled liquid VP: 0.000285 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): 4.432 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0767 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.686E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -4.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4977 Biowin2 (Non-Linear Model) : 0.6225 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9462 (months ) Biowin4 (Primary Survey Model) : 3.3033 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4978 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1720 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): 0.038 Pa (0.000285 mm Hg) Log Koa (Koawin est ): 8.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.89E-005 Octanol/air (Koa) model: 3.87E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00284 Mackay model : 0.00628 Octanol/air (Koa) model: 0.00309 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.8567 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.236 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3820 Log Koc: 3.582 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.381 (BCF = 240.6) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 1.55E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 660.7 hours (27.53 days) Half-Life from Model Lake : 7354 hours (306.4 days) Removal In Wastewater Treatment: Total removal: 30.11 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.73 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0644 2.29 1000 Water 13.4 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 4.01 1.3e+004 0 Persistence Time: 1.66e+003 hr
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