9-(4-Methoxyphenyl)-9H-xanthen-9-ol
COc1ccc(cc1)C2(c3ccccc3Oc4c2cccc4)O
InChI=1S/C20H16O3/c1-22-15-12-10-14(11-13-15)20(21)16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13,21H,1H3
ZYACEJZTEMQQEU-UHFFFAOYSA-N
CSID:2682387, http://www.chemspider.com/Chemical-Structure.2682387.html (accessed 01:13, Jun 10, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.86 (Adapted Stein & Brown method) Melting Pt (deg C): 174.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.21E-010 (Modified Grain method) Subcooled liquid VP: 1.85E-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): 0.2538 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29027 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.221E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -9.468 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6825 Biowin2 (Non-Linear Model) : 0.8116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1982 (months ) Biowin4 (Primary Survey Model) : 3.4094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3638 Biowin6 (MITI Non-Linear Model): 0.1474 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3668 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): 2.47E-006 Pa (1.85E-008 mm Hg) Log Koa (Koawin est ): 14.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22 Octanol/air (Koa) model: 40.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5729 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.328 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.707E+004 Log Koc: 4.432 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 = 2.960 (BCF = 911.9) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 8.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+008 hours (5.115E+006 days) Half-Life from Model Lake : 1.339E+009 hours (5.58E+007 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.002 6.66 1000 Water 7.07 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 12.4 1.3e+004 0 Persistence Time: 3.23e+003 hr
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