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CAS Number: 5979-28-2
SMILES : O=C(Nc(c(cc(c(ccc(NC(=O)C(N=Nc(c(cc(c1)CL)CL)c1)C(=O)C)c2C)c2)c3)C)c3
)C(N=Nc(c(cc(c4)CL)CL)c4)C(=O)C
CHEM : Butanamide, N,N'-(3,3'-dimethyl 1,1'-biphenyl -4,4'-diyl)bis 2- (2,4-
dichlorophenyl)azo -3-oxo-
MOL FOR: C34 H28 CL4 N6 O4
MOL WT : 726.45
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 8.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 927.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.85E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 2.47E-021 (Modified Grain method)
Subcooled liquid VP: 9.5E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.93e-007
log Kow used: 8.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4423e-006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-023 atm-m3/mole (3.64E-018 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: 2.552E-017 atm-m3/mole (2.586E-012 Pa-m3/mole)
VP: 1.85E-023 mm Hg (source: MPBPVP)
WS: 6.93E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.31 (KowWin est)
Log Kaw used: -20.833 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.143
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2683
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.1364 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2621 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9464
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -5.0721
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): 1.27E-017 Pa (9.5E-020 mm Hg)
Log Koa (Koawin est ): 29.143
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.37E+011
Octanol/air (Koa) model: 3.41E+016
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 = 25.1708 E-12 cm3/molecule-sec
Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.099 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 : 1.371E+006 L/kg (MCI method)
Log Koc: 6.137 (MCI method)
Koc : 7.387E+006 L/kg (Kow method)
Log Koc: 6.868 (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) = 0.3578 days (HL = 2.28 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.352 (BCF = 22.47)
Log BAF Arnot-Gobas method (upper trophic) = 2.329 (BAF = 213.2)
log Kow used: 8.31 (estimated)
Volatilization from Water:
Henry LC: 3.59E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.396E+019 hours (1.832E+018 days)
Half-Life from Model Lake : 4.795E+020 hours (1.998E+019 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00128 10.2 1000
Water 2.01 4.32e+003 1000
Soil 71 8.64e+003 1000
Sediment 26.9 3.89e+004 0
Persistence Time: 1.09e+004 hr