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CAS Number: 6358-85-6
SMILES : O=C(Nc(cccc1)c1)C(N=Nc(c(cc(c(ccc(N=NC(C(=O)C)C(=O)Nc(cccc2)c2)c3CL)c
3)c4)CL)c4)C(=O)C
CHEM : Butanamide, 2,2'- (3,3'-dichloro 1,1'-biphenyl -4,4'-diyl)bis(azo) bi
s 3-oxo-N-phenyl-
MOL FOR: C32 H26 CL2 N6 O4
MOL WT : 629.51
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) = 7.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 867.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.2E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 2.93E-019 (Modified Grain method)
MP (exp database): 320 deg C
Subcooled liquid VP: 4.63E-018 mm Hg (25 deg C, Mod-Grain method)
: 6.18E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.611e-005
log Kow used: 7.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0003399 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.37E-023 atm-m3/mole (5.45E-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: 5.046E-017 atm-m3/mole (5.113E-012 Pa-m3/mole)
VP: 2.2E-021 mm Hg (source: MPBPVP)
WS: 3.61E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.05 (KowWin est)
Log Kaw used: -20.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2895
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6848 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8795 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7203
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.4694
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): 6.17E-016 Pa (4.63E-018 mm Hg)
Log Koa (Koawin est ): 27.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.86E+009
Octanol/air (Koa) model: 1.25E+015
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 = 28.6110 E-12 cm3/molecule-sec
Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.486 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 : 9.007E+004 L/kg (MCI method)
Log Koc: 4.955 (MCI method)
Koc : 1.064E+006 L/kg (Kow method)
Log Koc: 6.027 (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) = -0.8582 days (HL = 0.1386 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.260 (BCF = 18.19)
Log BAF Arnot-Gobas method (upper trophic) = 1.264 (BAF = 18.35)
log Kow used: 7.05 (estimated)
Volatilization from Water:
Henry LC: 5.37E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.736E+019 hours (1.14E+018 days)
Half-Life from Model Lake : 2.984E+020 hours (1.243E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.87 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.09 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 1.85e-005 8.97 1000
Water 2.62 4.32e+003 1000
Soil 79.5 8.64e+003 1000
Sediment 17.9 3.89e+004 0
Persistence Time: 9.9e+003 hr