Try beta.chemspider
1,8,9-Anthracenetriyl triacetate
CC(=O)Oc1cccc2c1c(c3c(c2)cccc3OC(=O)C)OC(=O)C
InChI=1S/C20H16O6/c1-11(21)24-16-8-4-6-14-10-15-7-5-9-17(25-12(2)22)19(15)20(18(14)16)26-13(3)23/h4-10H,1-3H3
IPWOSICBVUXMML-UHFFFAOYSA-N
CSID:25820, http://www.chemspider.com/Chemical-Structure.25820.html (accessed 17:17, May 4, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.65 (Adapted Stein & Brown method) Melting Pt (deg C): 167.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.51E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-007 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): 0.9778 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6847 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.509E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -8.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1023 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8412 (weeks ) Biowin4 (Primary Survey Model) : 4.0263 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7539 Biowin6 (MITI Non-Linear Model): 0.6437 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4449 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.77E-005 Pa (2.83E-007 mm Hg) Log Koa (Koawin est ): 11.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0795 Octanol/air (Koa) model: 0.0927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.864 Octanol/air (Koa) model: 0.881 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.4995 E-12 cm3/molecule-sec Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.844 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.795E+004 Log Koc: 4.579 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.918E+000 L/mol-sec Kb Half-Life at pH 8: 2.048 days Kb Half-Life at pH 7: 20.477 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.714 (BCF = 51.79) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 8.94E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.229E+007 hours (5.122E+005 days) Half-Life from Model Lake : 1.341E+008 hours (5.588E+006 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.00722 9.69 1000 Water 16.7 360 1000 Soil 83 720 1000 Sediment 0.363 3.24e+003 0 Persistence Time: 773 hr
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