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CAS Number: 5468-75-7
SMILES : O=C(Nc(c(ccc1)C)c1)C(N=Nc(c(cc(c(ccc(N=NC(C(=O)C)C(=O)Nc(c(ccc2)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-methylphenyl)-3-oxo-
MOL FOR: C34 H30 CL2 N6 O4
MOL WT : 657.56
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) = 7.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 890.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.05E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.73E-020 (Modified Grain method)
Subcooled liquid VP: 1.05E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.4E-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): 2.511e-005
log Kow used: 7.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1591e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.55E-023 atm-m3/mole (6.63E-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: 7.064E-018 atm-m3/mole (7.157E-013 Pa-m3/mole)
VP: 2.05E-022 mm Hg (source: MPBPVP)
WS: 2.51E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.02 (KowWin est)
Log Kaw used: -20.572 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.592
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1293
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4290 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6921 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.7373
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.4584
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): 1.4E-016 Pa (1.05E-018 mm Hg)
Log Koa (Koawin est ): 27.592
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+010
Octanol/air (Koa) model: 9.59E+014
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 = 34.4917 E-12 cm3/molecule-sec
Half-Life = 0.310 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.721 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 : 2.414E+005 L/kg (MCI method)
Log Koc: 5.383 (MCI method)
Koc : 1.025E+006 L/kg (Kow method)
Log Koc: 6.011 (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) = -0.0846 days (HL = 0.823 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.034 (BCF = 108.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.149 (BAF = 140.8)
log Kow used: 7.02 (estimated)
Volatilization from Water:
Henry LC: 6.55E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.292E+019 hours (9.551E+017 days)
Half-Life from Model Lake : 2.501E+020 hours (1.042E+019 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.08 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 0.000208 7.44 1000
Water 1.8 4.32e+003 1000
Soil 68.5 8.64e+003 1000
Sediment 29.7 3.89e+004 0
Persistence Time: 1.15e+004 hr