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Ethyl 6-bromo-5-[(3-methyl-2-buten-1-yl)oxy]-2-(2-methyl-2-propanyl)-1-benzofuran-3-carboxylate
CCOC(=O)c1c2cc(c(cc2oc1C(C)(C)C)Br)OCC=C(C)C
InChI=1S/C20H25BrO4/c1-7-23-19(22)17-13-10-16(24-9-8-12(2)3)14(21)11-15(13)25-18(17)20(4,5)6/h8,10-11H,7,9H2,1-6H3
GXZFMVRBNKQMMP-UHFFFAOYSA-N
CSID:1257687, http://www.chemspider.com/Chemical-Structure.1257687.html (accessed 15:43, May 11, 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) = 7.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.22 (Adapted Stein & Brown method) Melting Pt (deg C): 169.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-008 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.0009542 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021918 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 : 8.81E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.190E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -4.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5645 Biowin2 (Non-Linear Model) : 0.5307 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0286 (months ) Biowin4 (Primary Survey Model) : 3.2563 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3917 Biowin6 (MITI Non-Linear Model): 0.0850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1619 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): 0.000161 Pa (1.21E-006 mm Hg) Log Koa (Koawin est ): 11.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0186 Octanol/air (Koa) model: 0.242 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.402 Mackay model : 0.598 Octanol/air (Koa) model: 0.951 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.5369 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 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): 0.5 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.308E+004 Log Koc: 4.864 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 = 4.055 (BCF = 1.135e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 8.81E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1347 hours (56.11 days) Half-Life from Model Lake : 1.486E+004 hours (619.2 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.00503 0.496 1000 Water 1.44 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.66e+003 hr
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