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1-(2-Bromo-6,11-dihydrodibenzo[b,e]oxepin-11-yl)-2-(2,6-diisopropylphenyl)ethanone
Brc3ccc2OCc1c(cccc1)C(c2c3)C(=O)Cc4c(cccc4C(C)C)C(C)C
InChI=1S/C28H29BrO2/c1-17(2)21-10-7-11-22(18(3)4)24(21)15-26(30)28-23-9-6-5-8-19(23)16-31-27-13-12-20(29)14-25(27)28/h5-14,17-18,28H,15-16H2,1-4H3
BJKJSJDUBXYIBR-UHFFFAOYSA-N
CSID:8520410, http://www.chemspider.com/Chemical-Structure.8520410.html (accessed 11:28, Jul 6, 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): 529.41 (Adapted Stein & Brown method) Melting Pt (deg C): 226.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-011 (Modified Grain method) Subcooled liquid VP: 4.91E-009 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): 0.0003558 log Kow used: 7.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072914 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.69E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.003E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.55 (KowWin est) Log Kaw used: -6.449 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.999 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3522 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8425 (months ) Biowin4 (Primary Survey Model) : 2.8882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5552 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0341 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): 6.55E-007 Pa (4.91E-009 mm Hg) Log Koa (Koawin est ): 13.999 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.58 Octanol/air (Koa) model: 24.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 170.6123 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.752 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.800900 E-17 cm3/molecule-sec Half-Life = 0.198 Days (at 7E11 mol/cm3) Half-Life = 4.741 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.27E+005 Log Koc: 5.797 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.056 (BCF = 1.138e+004) log Kow used: 7.55 (estimated) Volatilization from Water: Henry LC: 8.69E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.472E+005 hours (6134 days) Half-Life from Model Lake : 1.606E+006 hours (6.693E+004 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 0.0109 1.14 1000 Water 1.43 1.44e+003 1000 Soil 30.6 2.88e+003 1000 Sediment 67.9 1.3e+004 0 Persistence Time: 4.71e+003 hr
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