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CAS Number: 117907-43-4
SMILES : c1ccc(c(c1)C(=O)O)Nc2c(cc(cc2)N)N(=O)(=O)
CHEM :
MOL FOR: C13 H11 N3 O4
MOL WT : 273.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-007 (Modified Grain method)
Subcooled liquid VP: 1.31E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.75E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.5
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8829 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.45E-016 atm-m3/mole (6.54E-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: 1.746E-011 atm-m3/mole (1.769E-006 Pa-m3/mole)
VP: 1.87E-009 mm Hg (source: MPBPVP)
WS: 38.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -13.579 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0218
Biowin2 (Non-Linear Model) : 0.0084
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2437 (months )
Biowin4 (Primary Survey Model) : 3.1361 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1693
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3361
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-005 Pa (1.31E-007 mm Hg)
Log Koa (Koawin est ): 16.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.172
Octanol/air (Koa) model: 1.2E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.861
Mackay model : 0.932
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.7932 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.514 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.897 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 243.3 L/kg (MCI method)
Log Koc: 2.386 (MCI method)
Koc : 112.7 L/kg (Kow method)
Log Koc: 2.052 (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) = -0.8718 days (HL = 0.1344 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.595 (BCF = 39.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.595 (BAF = 39.37)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 6.45E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.5E+012 hours (6.252E+010 days)
Half-Life from Model Lake : 1.637E+013 hours (6.82E+011 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.61 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 3.41e-008 3.03 1000
Water 12.1 1.44e+003 1000
Soil 87.8 2.88e+003 1000
Sediment 0.18 1.3e+004 0
Persistence Time: 2.56e+003 hr