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CAS Number: 6371-96-6
SMILES : O=C(Nc(c(ccc1)C)c1)C(N=Nc(c(N(=O)(=O))cc(OC)c2)c2)C(=O)C
CHEM : Butanamide, 2- (4-methoxy-2-nitrophenyl)azo -N-(2-methylphenyl)-3-oxo
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MOL FOR: C18 H18 N4 O5
MOL WT : 370.37
------------------------------ 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) = 3.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 549.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 235.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.77E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.04E-009 (Modified Grain method)
Subcooled liquid VP: 1.46E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.95E-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): 1.926
log Kow used: 3.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.735 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-017 atm-m3/mole (1.72E-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: 1.966E-012 atm-m3/mole (1.992E-007 Pa-m3/mole)
VP: 7.77E-012 mm Hg (source: MPBPVP)
WS: 1.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.46 (KowWin est)
Log Kaw used: -15.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.618
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4279
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7011 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.3440 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1344
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5245
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): 1.95E-007 Pa (1.46E-009 mm Hg)
Log Koa (Koawin est ): 18.618
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 15.4
Octanol/air (Koa) model: 1.02E+006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.998
Mackay model : 0.999
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1243 E-12 cm3/molecule-sec
Half-Life = 0.590 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.082 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 620.3 L/kg (MCI method)
Log Koc: 2.793 (MCI method)
Koc : 5190 L/kg (Kow method)
Log Koc: 3.715 (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) = -0.8919 days (HL = 0.1283 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.663 (BCF = 46.01)
Log BAF Arnot-Gobas method (upper trophic) = 1.663 (BAF = 46.01)
log Kow used: 3.46 (estimated)
Volatilization from Water:
Henry LC: 1.7E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.628E+013 hours (2.762E+012 days)
Half-Life from Model Lake : 7.231E+014 hours (3.013E+013 days)
Removal In Wastewater Treatment:
Total removal: 12.15 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 11.98 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 3.16e-008 14.2 1000
Water 5.86 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 0.264 3.89e+004 0
Persistence Time: 6.97e+003 hr