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1,8-Dihydroxy-10-{[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acetyl}-9(10H)-anthracenone
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(=O)C2C3=C(C(=CC=C3)O)C(=O)C4=C2C=CC=C4O
InChI=1S/C30H32O5/c1-29(2,3)19-13-16(14-20(27(19)34)30(4,5)6)15-23(33)24-17-9-7-11-21(31)25(17)28(35)26-18(24)10-8-12-22(26)32/h7-14,24,31-32,34H,15H2,1-6H3
YYRWFTLKOLBAPB-UHFFFAOYSA-N
CSID:8157841, http://www.chemspider.com/Chemical-Structure.8157841.html (accessed 17:10, Apr 25, 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) = 7.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.66 (Adapted Stein & Brown method) Melting Pt (deg C): 274.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-016 (Modified Grain method) Subcooled liquid VP: 6.57E-014 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): 8.55e-005 log Kow used: 7.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011869 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.582E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.69 (KowWin est) Log Kaw used: -13.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6251 Biowin2 (Non-Linear Model) : 0.0152 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7051 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7966 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1277 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8180 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): 8.76E-012 Pa (6.57E-014 mm Hg) Log Koa (Koawin est ): 21.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+005 Octanol/air (Koa) model: 5.79E+008 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 = 163.9241 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.783 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5.608E+006 Log Koc: 6.749 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 = 2.573 (BCF = 374.4) log Kow used: 7.69 (estimated) Volatilization from Water: Henry LC: 5.08E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.505E+012 hours (1.044E+011 days) Half-Life from Model Lake : 2.733E+013 hours (1.139E+012 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00419 1.57 1000 Water 0.704 4.32e+003 1000 Soil 44.7 8.64e+003 1000 Sediment 54.6 3.89e+004 0 Persistence Time: 1.2e+004 hr
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