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CAS Number: 2550-73-4
SMILES : O=C(NC(=O)c1cc(c(C(=O)N2)c3)C2(=O))c13
CHEM : Benzo 1,2-c:4,5-c' dipyrrole-1,3,5,7(2H,6H)-tetrone
MOL FOR: C10 H4 N2 O4
MOL WT : 216.15
------------------------------ 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) = 0.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 662.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 2.66E-013 (Modified Grain method)
Subcooled liquid VP: 1.67E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.23E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.103e+004
log Kow used: 0.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7003.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imides
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-017 atm-m3/mole (1.24E-012 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: 5.131E-020 atm-m3/mole (5.199E-015 Pa-m3/mole)
VP: 1.99E-015 mm Hg (source: MPBPVP)
WS: 1.1E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.60 (KowWin est)
Log Kaw used: -15.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.902
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6446
Biowin2 (Non-Linear Model) : 0.4848
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7215 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5359 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0855
Biowin6 (MITI Non-Linear Model): 0.0301
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6452
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): 2.23E-010 Pa (1.67E-012 mm Hg)
Log Koa (Koawin est ): 15.902
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.35E+004
Octanol/air (Koa) model: 1.96E+003
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 = 11.2879 E-12 cm3/molecule-sec
Half-Life = 0.948 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.371 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 : 21.85 L/kg (MCI method)
Log Koc: 1.340 (MCI method)
Koc : 6.287 L/kg (Kow method)
Log Koc: 0.798 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3036 days (HL = 0.04971 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.070 (BCF = 1.174)
Log BAF Arnot-Gobas method (upper trophic) = 0.070 (BAF = 1.174)
log Kow used: 0.60 (estimated)
Volatilization from Water:
Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.056E+013 hours (2.94E+012 days)
Half-Life from Model Lake : 7.697E+014 hours (3.207E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.000145 22.7 1000
Water 28.4 900 1000
Soil 71.5 1.8e+003 1000
Sediment 0.0836 8.1e+003 0
Persistence Time: 1.29e+003 hr