9H-Xanthene
c1ccc2c(c1)Cc3ccccc3O2
InChI=1S/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
GJCOSYZMQJWQCA-UHFFFAOYSA-N
CSID:6840, http://www.chemspider.com/Chemical-Structure.6840.html (accessed 16:56, Apr 16, 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) = 4.31 Log Kow (Exper. database match) = 4.23 Exper. Ref: De Voogt,P et al. (1990) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 294.80 (Adapted Stein & Brown method) Melting Pt (deg C): 75.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0002 (Modified Grain method) MP (exp database): 100.5 deg C BP (exp database): 311 deg C Subcooled liquid VP: 0.00109 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): 1.018 log Kow used: 4.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-005 atm-m3/mole Group Method: 2.28E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.710E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (exp database) Log Kaw used: -2.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8474 Biowin2 (Non-Linear Model) : 0.9625 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6635 (weeks-months) Biowin4 (Primary Survey Model) : 3.5934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3753 Biowin6 (MITI Non-Linear Model): 0.3599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1289 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): 0.145 Pa (0.00109 mm Hg) Log Koa (Koawin est ): 6.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.06E-005 Octanol/air (Koa) model: 2.14E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000745 Mackay model : 0.00165 Octanol/air (Koa) model: 0.000171 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9232 E-12 cm3/molecule-sec Half-Life = 0.828 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.932 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.04E+004 Log Koc: 4.310 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 = 2.557 (BCF = 360.7) log Kow used: 4.23 (expkow database) Volatilization from Water: Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 36.04 hours (1.502 days) Half-Life from Model Lake : 506.4 hours (21.1 days) Removal In Wastewater Treatment: Total removal: 42.06 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.94 percent Total to Air: 0.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.733 19.9 1000 Water 15.1 900 1000 Soil 78.1 1.8e+003 1000 Sediment 6.1 8.1e+003 0 Persistence Time: 1.11e+003 hr
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