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CAS Number: 5567-15-7
SMILES : COc4cc(NC(=O)C(N=Nc1ccc(cc1CL)c3ccc(N=NC(C(=O)(C))C(=O)Nc2cc(OC)c(CL)
cc2OC)c(CL)c3)C(=O)(C))c(OC)cc4CL
CHEM : Butanamide, 2,2'-[(3,3'-dichloro[1,1'-biphenyl]-4,4'-diyl)bis(azo)]bi
s[N-(4-chloro-2,5-dimethoxyphenyl)-3-oxo-
MOL FOR: C36 H32 CL4 N6 O8
MOL WT : 818.50
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) = 7.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 999.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.8E-025 (Modified Grain method)
VP (Pa, 25 deg C) : 2.4E-023 (Modified Grain method)
Subcooled liquid VP: 9.24E-022 mm Hg (25 deg C, Mod-Grain method)
: 1.23E-019 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.601e-007
log Kow used: 7.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.954e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.61E-028 atm-m3/mole (3.66E-023 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: 2.550E-019 atm-m3/mole (2.584E-014 Pa-m3/mole)
VP: 1.8E-025 mm Hg (source: MPBPVP)
WS: 7.6E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.54 (KowWin est)
Log Kaw used: -25.831 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 33.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1061
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.4226 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5748 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5370
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.7439
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): 1.23E-019 Pa (9.24E-022 mm Hg)
Log Koa (Koawin est ): 33.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.44E+013
Octanol/air (Koa) model: 5.77E+020
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 = 76.2651 E-12 cm3/molecule-sec
Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.683 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 : 2.133E+006 L/kg (MCI method)
Log Koc: 6.329 (MCI method)
Koc : 3.584E+006 L/kg (Kow method)
Log Koc: 6.554 (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) = 1.4388 days (HL = 27.46 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.056 (BCF = 1138)
Log BAF Arnot-Gobas method (upper trophic) = 5.555 (BAF = 3.588e+005)
log Kow used: 7.54 (estimated)
Volatilization from Water:
Henry LC: 3.61E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.64E+024 hours (1.933E+023 days)
Half-Life from Model Lake : 5.062E+025 hours (2.109E+024 days)
Removal In Wastewater Treatment:
Total removal: 93.98 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 1.09e-006 3.36 1000
Water 0.906 4.32e+003 1000
Soil 56.9 8.64e+003 1000
Sediment 42.2 3.89e+004 0
Persistence Time: 1.39e+004 hr