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CAS Number: 81-77-6
SMILES : O=C(c(c(c(Nc(c(N1)c(c(C(=O)c(c2ccc3)c3)c4)C2(=O))c4)c1c5)C(=O)c6cccc7
)c5)c67
CHEM : 5,9,14,18-Anthrazinetetrone, 6,15-dihydro-
MOL FOR: C28 H14 N2 O4
MOL WT : 442.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 689.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.38E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.25E-016 (Modified Grain method)
MP (exp database): 485 dec deg C
VP (exp database): 2.00E-18 mm Hg (2.67E-016 Pa) at 25 deg C
Subcooled liquid VP: 7.09E-014 mm Hg (25 deg C, exp database VP )
: 9.45E-012 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.242e-005
log Kow used: 7.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9951e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-022 atm-m3/mole (3.28E-017 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: 1.684E-014 atm-m3/mole (1.707E-009 Pa-m3/mole)
VP: 9.38E-019 mm Hg (source: MPBPVP)
WS: 3.24E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.73 (KowWin est)
Log Kaw used: -19.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0967
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8616 (months )
Biowin4 (Primary Survey Model) : 2.9038 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3499
Biowin6 (MITI Non-Linear Model): 0.0004
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4323
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): 9.45E-012 Pa (7.09E-014 mm Hg)
Log Koa (Koawin est ): 27.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.17E+005
Octanol/air (Koa) model: 9.95E+014
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 = 186.0127 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.690 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.654E+007 L/kg (MCI method)
Log Koc: 7.218 (MCI method)
Koc : 1.141E+006 L/kg (Kow method)
Log Koc: 6.057 (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 = 3.182 (BCF = 1520 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2222 days (HL = 0.05995 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.469 (BCF = 2.944)
Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.954)
log Kow used: 7.73 (estimated)
Volatilization from Water:
Henry LC: 3.24E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.801E+018 hours (1.584E+017 days)
Half-Life from Model Lake : 4.146E+019 hours (1.728E+018 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 1.27e-006 1.38 1000
Water 1.21 1.44e+003 1000
Soil 42.5 2.88e+003 1000
Sediment 56.3 1.3e+004 0
Persistence Time: 6.19e+003 hr