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2-Methoxyethyl 2-methyl-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate
Cc1c(c2cc(ccc2o1)OCC(=C)C)C(=O)OCCOC
InChI=1S/C17H20O5/c1-11(2)10-21-13-5-6-15-14(9-13)16(12(3)22-15)17(18)20-8-7-19-4/h5-6,9H,1,7-8,10H2,2-4H3
KJQZSKKHQUTQOK-UHFFFAOYSA-N
CSID:1285320, http://www.chemspider.com/Chemical-Structure.1285320.html (accessed 23:19, Jun 3, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.91 (Adapted Stein & Brown method) Melting Pt (deg C): 135.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) Subcooled liquid VP: 1.63E-005 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): 3.504 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.021 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.06E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.429E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -6.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6161 Biowin2 (Non-Linear Model) : 0.8968 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5252 (weeks-months) Biowin4 (Primary Survey Model) : 3.6365 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5747 Biowin6 (MITI Non-Linear Model): 0.3666 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0424 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): 0.00217 Pa (1.63E-005 mm Hg) Log Koa (Koawin est ): 10.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00138 Octanol/air (Koa) model: 0.0112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0475 Mackay model : 0.0994 Octanol/air (Koa) model: 0.473 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.7518 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1007 Log Koc: 3.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec Kb Half-Life at pH 8: 97.540 days Kb Half-Life at pH 7: 2.670 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.473 (BCF = 297.2) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 7.06E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.447E+005 hours (6028 days) Half-Life from Model Lake : 1.578E+006 hours (6.577E+004 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0319 1.92 1000 Water 13.1 900 1000 Soil 82.7 1.8e+003 1000 Sediment 4.1 8.1e+003 0 Persistence Time: 1.48e+003 hr
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