Ethyl 2-methyl-5-[(3-methyl-2-buten-1-yl)oxy]-1-benzofuran-3-carboxylate
CCOC(=O)c1c(oc2c1cc(cc2)OCC=C(C)C)C
InChI=1S/C17H20O4/c1-5-19-17(18)16-12(4)21-15-7-6-13(10-14(15)16)20-9-8-11(2)3/h6-8,10H,5,9H2,1-4H3
LWGYCRZTXDCBTE-UHFFFAOYSA-N
CSID:700542, http://www.chemspider.com/Chemical-Structure.700542.html (accessed 02:16, Apr 19, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.30 (Adapted Stein & Brown method) Melting Pt (deg C): 132.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.1E-006 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 0.4281 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5093 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 : 9.45E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.861E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -4.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.713 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9710 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5692 (weeks-months) Biowin4 (Primary Survey Model) : 3.6693 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5656 Biowin6 (MITI Non-Linear Model): 0.3974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2676 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): 0.00332 Pa (2.49E-005 mm Hg) Log Koa (Koawin est ): 9.713 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000904 Octanol/air (Koa) model: 0.00127 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0316 Mackay model : 0.0674 Octanol/air (Koa) model: 0.0921 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.3740 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.854 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.003E+004 Log Koc: 4.001 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 = 3.380 (BCF = 2399) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 9.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1054 hours (43.91 days) Half-Life from Model Lake : 1.164E+004 hours (484.9 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0134 0.465 1000 Water 9 900 1000 Soil 52.2 1.8e+003 1000 Sediment 38.8 8.1e+003 0 Persistence Time: 1.66e+003 hr
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