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CAS Number: 3520-72-7
SMILES : O=C(N(N=C1C)c(cccc2)c2)C1N=Nc(c(cc(c(ccc(N=NC(C(=O)N(N=3)c(cccc4)c4)C
3C)c5CL)c5)c6)CL)c6
CHEM : 3H-Pyrazol-3-one, 4,4'- (3,3'-dichloro 1,1'-biphenyl -4,4'-diyl)bis(a
zo) bis 2,4-dihydro-5-methyl-2-phenyl-
MOL FOR: C32 H24 CL2 N8 O2
MOL WT : 623.51
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) = 9.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 833.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.62E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.02E-018 (Modified Grain method)
Subcooled liquid VP: 3.9E-017 mm Hg (25 deg C, Mod-Grain method)
: 5.2E-015 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.91e-007
log Kow used: 9.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.2351e-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 : 2.53E-014 atm-m3/mole (2.57E-009 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: 2.148E-014 atm-m3/mole (2.177E-009 Pa-m3/mole)
VP: 7.62E-021 mm Hg (source: MPBPVP)
WS: 2.91E-007 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.55 (KowWin est)
Log Kaw used: -11.985 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1416
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.8514 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5217 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.0525
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0998
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): 5.2E-015 Pa (3.9E-017 mm Hg)
Log Koa (Koawin est ): 21.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77E+008
Octanol/air (Koa) model: 8.41E+008
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 = 33.6921 E-12 cm3/molecule-sec
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 : 2.886E+007 L/kg (MCI method)
Log Koc: 7.460 (MCI method)
Koc : 1.044E+007 L/kg (Kow method)
Log Koc: 7.019 (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) = 1.8957 days (HL = 78.65 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.578 (BCF = 37.81)
Log BAF Arnot-Gobas method (upper trophic) = 4.857 (BAF = 7.195e+004)
log Kow used: 9.55 (estimated)
Volatilization from Water:
Henry LC: 2.53E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.778E+010 hours (2.408E+009 days)
Half-Life from Model Lake : 6.304E+011 hours (2.627E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0303 7.62 1000
Water 2.26 4.32e+003 1000
Soil 59.6 8.64e+003 1000
Sediment 38.1 3.89e+004 0
Persistence Time: 8.4e+003 hr