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CAS Number: 19286-75-0
SMILES : O=C(c(c(C(=O)c1c(O)ccc2Nc(cccc3)c3)ccc4)c4)c12
CHEM : 9,10-Anthracenedione, 1-hydroxy-4-(phenylamino)-
MOL FOR: C20 H13 N1 O3
MOL WT : 315.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 504.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.61E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 3.48E-009 (Modified Grain method)
Subcooled liquid VP: 2.72E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.63E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01074
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.073078 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.12E-014 atm-m3/mole (8.23E-009 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.008E-009 atm-m3/mole (1.022E-004 Pa-m3/mole)
VP: 2.61E-011 mm Hg (source: MPBPVP)
WS: 0.0107 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -11.479 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.169
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6212
Biowin2 (Non-Linear Model) : 0.1716
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4008 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2846 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0064
Biowin6 (MITI Non-Linear Model): 0.0130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9763
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): 3.63E-007 Pa (2.72E-009 mm Hg)
Log Koa (Koawin est ): 17.169
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27
Octanol/air (Koa) model: 3.62E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 186.2108 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.689 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.797E+004 L/kg (MCI method)
Log Koc: 4.579 (MCI method)
Koc : 1.247E+005 L/kg (Kow method)
Log Koc: 5.096 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.835 (BCF = 684.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9757 days (HL = 0.1058 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.621 (BCF = 41.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.621 (BAF = 41.78)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 8.12E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.28E+010 hours (5.335E+008 days)
Half-Life from Model Lake : 1.397E+011 hours (5.82E+009 days)
Removal In Wastewater Treatment:
Total removal: 90.25 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.50 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 0.000229 1.38 1000
Water 8.35 900 1000
Soil 74.2 1.8e+003 1000
Sediment 17.5 8.1e+003 0
Persistence Time: 2.21e+003 hr