Oxepine
C1=CC=COC=C1
InChI=1S/C6H6O/c1-2-4-6-7-5-3-1/h1-6H
ATYBXHSAIOKLMG-UHFFFAOYSA-N
CSID:4953942, http://www.chemspider.com/Chemical-Structure.4953942.html (accessed 10:26, Apr 20, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 131.18 (Adapted Stein & Brown method) Melting Pt (deg C): -57.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1668 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20411 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-002 atm-m3/mole Group Method: 3.30E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.686E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -0.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3554 Biowin2 (Non-Linear Model) : 0.1472 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9825 (weeks ) Biowin4 (Primary Survey Model) : 3.7022 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4708 Biowin6 (MITI Non-Linear Model): 0.4682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1377 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): 1.44E+003 Pa (10.8 mm Hg) Log Koa (Koawin est ): 2.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.08E-009 Octanol/air (Koa) model: 3.77E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.52E-008 Mackay model : 1.67E-007 Octanol/air (Koa) model: 3.01E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.6400 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 1.21E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.61 Log Koc: 1.220 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 = 0.979 (BCF = 9.529) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 0.00033 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.711 hours Half-Life from Model Lake : 110.9 hours (4.622 days) Removal In Wastewater Treatment: Total removal: 15.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.12 percent Total to Air: 13.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.46 1.44 1000 Water 31.5 360 1000 Soil 67.9 720 1000 Sediment 0.138 3.24e+003 0 Persistence Time: 261 hr
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