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2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 5-methyl-2-thiophenecarboxylate
O=C(OCC(=O)c2ccc1OCCOc1c2)c3sc(cc3)C
InChI=1S/C16H14O5S/c1-10-2-5-15(22-10)16(18)21-9-12(17)11-3-4-13-14(8-11)20-7-6-19-13/h2-5,8H,6-7,9H2,1H3
VHKCUSBAKLWLDD-UHFFFAOYSA-N
CSID:5823490, http://www.chemspider.com/Chemical-Structure.5823490.html (accessed 09:33, May 21, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.28 (Adapted Stein & Brown method) Melting Pt (deg C): 174.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-008 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 279.2 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2391.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.012E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -8.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1369 Biowin2 (Non-Linear Model) : 0.0153 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5212 (weeks-months) Biowin4 (Primary Survey Model) : 3.5072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3948 Biowin6 (MITI Non-Linear Model): 0.1127 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8957 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): 0.000252 Pa (1.89E-006 mm Hg) Log Koa (Koawin est ): 9.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0119 Octanol/air (Koa) model: 0.00238 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.301 Mackay model : 0.488 Octanol/air (Koa) model: 0.16 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.1752 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.389 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 Hrs Fraction sorbed to airborne particulates (phi): 0.394 (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]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.684 (BCF = 4.836) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.59E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.57E+006 hours (2.738E+005 days) Half-Life from Model Lake : 7.167E+007 hours (2.986E+006 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.00243 0.779 1000 Water 27.3 900 1000 Soil 72.6 1.8e+003 1000 Sediment 0.0855 8.1e+003 0 Persistence Time: 1.28e+003 hr
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