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Ethyl 2-(2-methyl-2-propanyl)-5-[(2-methyl-2-propen-1-yl)oxy]-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(ccc2oc1C(C)(C)C)OCC(=C)C
InChI=1S/C19H24O4/c1-7-21-18(20)16-14-10-13(22-11-12(2)3)8-9-15(14)23-17(16)19(4,5)6/h8-10H,2,7,11H2,1,3-6H3
QGNJPUMXGSXWOQ-UHFFFAOYSA-N
CSID:700510, http://www.chemspider.com/Chemical-Structure.700510.html (accessed 04:04, Jun 13, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.47 (Adapted Stein & Brown method) Melting Pt (deg C): 136.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 0.04535 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16076 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 : 1.41E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.157E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -4.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7191 Biowin2 (Non-Linear Model) : 0.9577 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3699 (weeks-months) Biowin4 (Primary Survey Model) : 3.5439 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5154 Biowin6 (MITI Non-Linear Model): 0.2560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0725 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): 0.00223 Pa (1.67E-005 mm Hg) Log Koa (Koawin est ): 10.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00135 Octanol/air (Koa) model: 0.00757 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0464 Mackay model : 0.0973 Octanol/air (Koa) model: 0.377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0224 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.167 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): 0.0719 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.397E+004 Log Koc: 4.380 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.111 (BCF = 1.292e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 1.41E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 740.4 hours (30.85 days) Half-Life from Model Lake : 8226 hours (342.8 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 0.0366 2.12 1000 Water 3.21 900 1000 Soil 32.6 1.8e+003 1000 Sediment 64.1 8.1e+003 0 Persistence Time: 2.68e+003 hr
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