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CAS Number: 1047-16-1
SMILES : O=C(c(c(Nc1cc(c(Nc(c2ccc3)c3)c4)C2(=O))ccc5)c5)c14
CHEM : Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-
MOL FOR: C20 H12 N2 O2
MOL WT : 312.33
------------------------------ 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) = 1.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 512.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 218.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-008 (Modified Grain method)
Subcooled liquid VP: 1.31E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 53.81
log Kow used: 1.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.074562 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.49E-016 atm-m3/mole (5.56E-011 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: 8.630E-013 atm-m3/mole (8.744E-008 Pa-m3/mole)
VP: 1.13E-010 mm Hg (source: MPBPVP)
WS: 53.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (KowWin est)
Log Kaw used: -13.649 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.029
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1450
Biowin2 (Non-Linear Model) : 0.0021
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1941 (months )
Biowin4 (Primary Survey Model) : 3.1359 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2148
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4576
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): 1.75E-006 Pa (1.31E-008 mm Hg)
Log Koa (Koawin est ): 15.029
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.72
Octanol/air (Koa) model: 262
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.984
Mackay model : 0.993
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2550 L/kg (MCI method)
Log Koc: 3.407 (MCI method)
Koc : 108.7 L/kg (Kow method)
Log Koc: 2.036 (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 = -0.010 (BCF = 0.9782 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4354 days (HL = 0.003669 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.133 (BCF = 1.359)
Log BAF Arnot-Gobas method (upper trophic) = 0.133 (BAF = 1.359)
log Kow used: 1.38 (estimated)
Volatilization from Water:
Henry LC: 5.49E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.885E+012 hours (7.853E+010 days)
Half-Life from Model Lake : 2.056E+013 hours (8.567E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 2.55e-007 1.28 1000
Water 8.75 1.44e+003 1000
Soil 89.7 2.88e+003 1000
Sediment 1.58 1.3e+004 0
Persistence Time: 2.89e+003 hr