5-Hydroxy-3,7-dimethoxy-1,4-phenanthrenedione
COC1=CC(=C2C(=C1)C=CC3=C2C(=O)C(=CC3=O)OC)O
InChI=1S/C16H12O5/c1-20-9-5-8-3-4-10-11(17)7-13(21-2)16(19)15(10)14(8)12(18)6-9/h3-7,18H,1-2H3
KYOONHCJRPIMJE-UHFFFAOYSA-N
CSID:8599412, http://www.chemspider.com/Chemical-Structure.8599412.html (accessed 14:56, Apr 20, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.34 (Adapted Stein & Brown method) Melting Pt (deg C): 193.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.33E-010 (Modified Grain method) Subcooled liquid VP: 4.86E-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): 1925 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1177.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.619E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5262 Biowin2 (Non-Linear Model) : 0.0992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5156 (weeks-months) Biowin4 (Primary Survey Model) : 3.5002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4027 Biowin6 (MITI Non-Linear Model): 0.1465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5606 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): 6.48E-006 Pa (4.86E-008 mm Hg) Log Koa (Koawin est ): 15.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.463 Octanol/air (Koa) model: 414 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 103.5714 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.239 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 37.22 Log Koc: 1.571 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 = -0.209 (BCF = 0.6176) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 7.78E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+012 hours (5.287E+010 days) Half-Life from Model Lake : 1.384E+013 hours (5.767E+011 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 2.02e-007 2.3 1000 Water 28.3 900 1000 Soil 71.6 1.8e+003 1000 Sediment 0.0836 8.1e+003 0 Persistence Time: 1.29e+003 hr
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