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CAS Number: 5102-83-0
SMILES : O=C(Nc(c(cc(c1)C)C)c1)C(N=Nc(c(cc(c(ccc(N=NC(C(=O)C)C(=O)Nc(c(cc(c2)C
)C)c2)c3CL)c3)c4)CL)c4)C(=O)C
CHEM : Butanamide, 2,2'- (3,3'-dichloro 1,1'-biphenyl -4,4'-diyl)bis(azo) bi
s N-(2,4-dimethylphenyl)-3-oxo-
MOL FOR: C36 H34 CL2 N6 O4
MOL WT : 685.62
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) = 8.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 913.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.62E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 6.16E-021 (Modified Grain method)
Subcooled liquid VP: 2.37E-019 mm Hg (25 deg C, Mod-Grain method)
: 3.16E-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): 1.901e-006
log Kow used: 8.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9308e-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 : 7.97E-023 atm-m3/mole (8.08E-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: 2.192E-017 atm-m3/mole (2.222E-012 Pa-m3/mole)
VP: 4.62E-023 mm Hg (source: MPBPVP)
WS: 1.9E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.11 (KowWin est)
Log Kaw used: -20.487 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 28.597
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2253
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.2174 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5146 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7543
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -5.0111
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): 3.16E-017 Pa (2.37E-019 mm Hg)
Log Koa (Koawin est ): 28.597
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.49E+010
Octanol/air (Koa) model: 9.71E+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 = 41.6392 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.082 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 : 6.214E+005 L/kg (MCI method)
Log Koc: 5.793 (MCI method)
Koc : 4.106E+006 L/kg (Kow method)
Log Koc: 6.613 (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) = -0.1711 days (HL = 0.6744 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.034 (BCF = 10.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.263 (BAF = 18.32)
log Kow used: 8.11 (estimated)
Volatilization from Water:
Henry LC: 7.97E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.924E+019 hours (8.015E+017 days)
Half-Life from Model Lake : 2.098E+020 hours (8.743E+018 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.00119 6.17 1000
Water 2.34 4.32e+003 1000
Soil 75.2 8.64e+003 1000
Sediment 22.5 3.89e+004 0
Persistence Time: 1.03e+004 hr