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CAS Number: 980-26-7
SMILES : O=C(c(c(Nc1cc(c(Nc(c2cc(c3)C)c3)c4)C2(=O))ccc5C)c5)c14
CHEM : Quino[2,3-b]acridine-7,14-dione, 5,12-dihydro-2,9-dimethyl-
MOL FOR: C22 H16 N2 O2
MOL WT : 340.38
------------------------------ 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) = 2.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 535.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 229.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.14E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 2.86E-009 (Modified Grain method)
Subcooled liquid VP: 3.36E-009 mm Hg (25 deg C, Mod-Grain method)
: 4.48E-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): 4.258
log Kow used: 2.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0072302 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.68E-016 atm-m3/mole (6.77E-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: 2.251E-012 atm-m3/mole (2.281E-007 Pa-m3/mole)
VP: 2.14E-011 mm Hg (source: MPBPVP)
WS: 4.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (KowWin est)
Log Kaw used: -13.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.034
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2410
Biowin2 (Non-Linear Model) : 0.0045
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9824 (months )
Biowin4 (Primary Survey Model) : 2.9584 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2317
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0103
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): 4.48E-007 Pa (3.36E-009 mm Hg)
Log Koa (Koawin est ): 16.034
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.7
Octanol/air (Koa) model: 2.65E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.996
Mackay model : 0.998
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.997 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6564 L/kg (MCI method)
Log Koc: 3.817 (MCI method)
Koc : 435.8 L/kg (Kow method)
Log Koc: 2.639 (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 = 0.713 (BCF = 5.16 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5219 days (HL = 0.003007 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.556 (BCF = 3.598)
Log BAF Arnot-Gobas method (upper trophic) = 0.556 (BAF = 3.598)
log Kow used: 2.47 (estimated)
Volatilization from Water:
Henry LC: 6.68E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.617E+012 hours (6.738E+010 days)
Half-Life from Model Lake : 1.764E+013 hours (7.35E+011 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 1.23e-006 1.28 1000
Water 8.21 1.44e+003 1000
Soil 87.7 2.88e+003 1000
Sediment 4.04 1.3e+004 0
Persistence Time: 2.98e+003 hr