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11-Methyl-7,8,8a,9a-tetrahydrochryseno[3,4-b]oxirene-7,8-diol
Cc1cc2c(ccc3c2C4C(O4)C(C3O)O)c5c1cccc5
InChI=1S/C19H16O3/c1-9-8-14-12(11-5-3-2-4-10(9)11)6-7-13-15(14)18-19(22-18)17(21)16(13)20/h2-8,16-21H,1H3
PYPGXSRNRQKRQD-UHFFFAOYSA-N
CSID:113064, http://www.chemspider.com/Chemical-Structure.113064.html (accessed 17:15, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.60 (Adapted Stein & Brown method) Melting Pt (deg C): 201.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-012 (Modified Grain method) Subcooled liquid VP: 3.3E-010 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): 1.04 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.81E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.661E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -11.443 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6331 Biowin2 (Non-Linear Model) : 0.1469 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7896 (weeks ) Biowin4 (Primary Survey Model) : 3.6066 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2706 Biowin6 (MITI Non-Linear Model): 0.0692 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0503 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): 4.4E-008 Pa (3.3E-010 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 68.2 Octanol/air (Koa) model: 225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0842 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.491 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 97.98 Log Koc: 1.991 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.158E+002 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 5.058E+001 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 8.923 hours [cis-isomer] Ka Half-Life at pH 7: 1.586 days [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.011 (BCF = 102.5) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 8.81E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.136E+010 hours (4.734E+008 days) Half-Life from Model Lake : 1.24E+011 hours (5.165E+009 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.00537 2.98 1000 Water 16.3 360 1000 Soil 83 720 1000 Sediment 0.752 3.24e+003 0 Persistence Time: 776 hr
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