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Ethyl 2-[(1-chlorodibenzo[b,d]thiophen-4-yl)oxy]-2-methylpropanoate
CCOC(=O)C(C)(C)Oc1ccc(c2c1sc3c2cccc3)Cl
InChI=1S/C18H17ClO3S/c1-4-21-17(20)18(2,3)22-13-10-9-12(19)15-11-7-5-6-8-14(11)23-16(13)15/h5-10H,4H2,1-3H3
YOGVPKBDWICAIF-UHFFFAOYSA-N
CSID:788876, http://www.chemspider.com/Chemical-Structure.788876.html (accessed 08:06, 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) = 5.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.88 (Adapted Stein & Brown method) Melting Pt (deg C): 177.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.04E-008 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.00431 log Kow used: 5.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.028808 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.238E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.92 (KowWin est) Log Kaw used: -6.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5212 Biowin2 (Non-Linear Model) : 0.6557 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0916 (months ) Biowin4 (Primary Survey Model) : 3.3317 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3870 Biowin6 (MITI Non-Linear Model): 0.0841 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3359 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): 0.000155 Pa (1.16E-006 mm Hg) Log Koa (Koawin est ): 12.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0194 Octanol/air (Koa) model: 0.264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.412 Mackay model : 0.608 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2259 E-12 cm3/molecule-sec Half-Life = 0.621 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.451 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.066E+004 Log Koc: 4.487 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec Kb Half-Life at pH 8: 3.759 years Kb Half-Life at pH 7: 37.592 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.857 (BCF = 7201) log Kow used: 5.92 (estimated) Volatilization from Water: Henry LC: 1.89E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.786E+004 hours (2411 days) Half-Life from Model Lake : 6.314E+005 hours (2.631E+004 days) Removal In Wastewater Treatment: Total removal: 91.78 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.01 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 0.0529 14.9 1000 Water 2.83 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 49.8 1.3e+004 0 Persistence Time: 4.5e+003 hr
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