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Dibenzo[c,e]oxepin-5(7H)-one
c1ccc-2c(c1)COC(=O)c3c2cccc3
InChI=1S/C14H10O2/c15-14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-16-14/h1-8H,9H2
UYCIYTZGOBZBME-UHFFFAOYSA-N
CSID:3804534, http://www.chemspider.com/Chemical-Structure.3804534.html (accessed 09:05, Apr 23, 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) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.18 (Adapted Stein & Brown method) Melting Pt (deg C): 116.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-006 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 23 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.443 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.77E-007 atm-m3/mole Group Method: 8.48E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.343E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -4.399 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8216 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8748 (weeks ) Biowin4 (Primary Survey Model) : 3.7734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4405 Biowin6 (MITI Non-Linear Model): 0.4352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2372 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): 0.00299 Pa (2.24E-005 mm Hg) Log Koa (Koawin est ): 6.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.001 Octanol/air (Koa) model: 1.86E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.035 Mackay model : 0.0744 Octanol/air (Koa) model: 0.000149 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7163 E-12 cm3/molecule-sec Half-Life = 1.593 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0547 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3119 Log Koc: 3.494 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 = 1.208 (BCF = 16.15) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 8.48E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.001E+004 hours (417.2 days) Half-Life from Model Lake : 1.093E+005 hours (4556 days) Removal In Wastewater Treatment: Total removal: 3.05 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 0.942 38.2 1000 Water 21.8 360 1000 Soil 77.1 720 1000 Sediment 0.147 3.24e+003 0 Persistence Time: 608 hr
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