1,3,8,10-Tetrahydroxy-6-methyl-2,4,5-tris(3-methyl-2-buten-1-yl)-9(10H)-anthracenone
CC1=CC(=C2C(=C1CC=C(C)C)C(C3=C(C(=C(C(=C3C2=O)O)CC=C(C)C)O)CC=C(C)C)O)O
InChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3
HAPSTBPDRQRBSO-UHFFFAOYSA-N
CSID:9671415, http://www.chemspider.com/Chemical-Structure.9671415.html (accessed 17:22, May 29, 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) = 10.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.56 (Adapted Stein & Brown method) Melting Pt (deg C): 286.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-018 (Modified Grain method) Subcooled liquid VP: 2.02E-015 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): 1.795e-006 log Kow used: 10.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0024373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.874E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.22 (KowWin est) Log Kaw used: -12.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2523 Biowin2 (Non-Linear Model) : 0.8743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1531 (months ) Biowin4 (Primary Survey Model) : 3.1123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3404 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6784 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): 2.69E-013 Pa (2.02E-015 mm Hg) Log Koa (Koawin est ): 23.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+007 Octanol/air (Koa) model: 3.91E+010 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 = 471.8040 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.323 Min Ozone Reaction: OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.793 Min 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 : 3.595E+006 Log Koc: 6.556 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 = 0.500 (BCF = 3.162) log Kow used: 10.22 (estimated) Volatilization from Water: Henry LC: 2.55E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.013E+011 hours (2.089E+010 days) Half-Life from Model Lake : 5.468E+012 hours (2.278E+011 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00156 0.153 1000 Water 1.39 1.44e+003 1000 Soil 29.7 2.88e+003 1000 Sediment 68.9 1.3e+004 0 Persistence Time: 4.69e+003 hr
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