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2-Methyl-9-phenyldibenzo[3,4:6,7]cyclohepta[1,2-b]pyran-4(9H)-one
Cc1cc(=O)c-2c(o1)-c3ccccc3C(c4c2cccc4)c5ccccc5
InChI=1S/C25H18O2/c1-16-15-22(26)24-19-12-6-5-11-18(19)23(17-9-3-2-4-10-17)20-13-7-8-14-21(20)25(24)27-16/h2-15,23H,1H3
RVWSLRHXXASKAQ-UHFFFAOYSA-N
CSID:214423, http://www.chemspider.com/Chemical-Structure.214423.html (accessed 03:08, May 21, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.92 (Adapted Stein & Brown method) Melting Pt (deg C): 208.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-010 (Modified Grain method) Subcooled liquid VP: 4.39E-008 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): 0.00987 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.006376 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.298E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -7.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.339 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4229 Biowin2 (Non-Linear Model) : 0.0301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3408 (weeks-months) Biowin4 (Primary Survey Model) : 3.2466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1075 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0699 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): 5.85E-006 Pa (4.39E-008 mm Hg) Log Koa (Koawin est ): 13.339 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.513 Octanol/air (Koa) model: 5.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.976 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.8152 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 303.537506 E-17 cm3/molecule-sec Half-Life = 0.004 Days (at 7E11 mol/cm3) Half-Life = 5.437 Min Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.388E+004 Log Koc: 4.973 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 = 3.524 (BCF = 3345) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 3.46E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.168E+006 hours (1.32E+005 days) Half-Life from Model Lake : 3.456E+007 hours (1.44E+006 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 0.00211 0.0859 1000 Water 7.27 900 1000 Soil 47.1 1.8e+003 1000 Sediment 45.6 8.1e+003 0 Persistence Time: 1.89e+003 hr
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