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CAS Number: 2512-29-0
SMILES : O=C(Nc(cccc1)c1)C(N=Nc(c(N(=O)(=O))cc(c2)C)c2)C(=O)C
CHEM : Butanamide, 2- (4-methyl-2-nitrophenyl)azo -3-oxo-N-phenyl-
MOL FOR: C17 H16 N4 O4
MOL WT : 340.34
------------------------------ 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) = 3.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 526.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.26E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 5.68E-009 (Modified Grain method)
Subcooled liquid VP: 5.91E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.88E-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): 1.134
log Kow used: 3.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.869 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-016 atm-m3/mole (2.90E-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: 1.682E-011 atm-m3/mole (1.705E-006 Pa-m3/mole)
VP: 4.26E-011 mm Hg (source: MPBPVP)
WS: 1.13 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.94 (KowWin est)
Log Kaw used: -13.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4384
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8476 (months )
Biowin4 (Primary Survey Model) : 3.3151 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2325
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5002
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): 7.88E-007 Pa (5.91E-009 mm Hg)
Log Koa (Koawin est ): 17.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81
Octanol/air (Koa) model: 1.82E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9220 E-12 cm3/molecule-sec
Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.219 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 948.7 L/kg (MCI method)
Log Koc: 2.977 (MCI method)
Koc : 8409 L/kg (Kow method)
Log Koc: 3.925 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1792 days (HL = 0.0662 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.447 (BCF = 28.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.447 (BAF = 28.01)
log Kow used: 3.94 (estimated)
Volatilization from Water:
Henry LC: 2.87E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.763E+012 hours (1.568E+011 days)
Half-Life from Model Lake : 4.106E+013 hours (1.711E+012 days)
Removal In Wastewater Treatment:
Total removal: 27.40 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.10 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 3.13e-007 18.4 1000
Water 9.48 1.44e+003 1000
Soil 89.9 2.88e+003 1000
Sediment 0.579 1.3e+004 0
Persistence Time: 2.8e+003 hr