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CAS Number: 6407-78-9
SMILES : O=C(N(N=C1C)c(cccc2)c2)C1N=Nc(c(cc(c3)C)C)c3
CHEM : 3H-Pyrazol-3-one, 4- (2,4-dimethylphenyl)azo -2,4-dihydro-5-methyl-2-
phenyl-
MOL FOR: C18 H18 N4 O1
MOL WT : 306.37
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 465.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.17E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.23E-007 (Modified Grain method)
Subcooled liquid VP: 2.02E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.7E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06294
log Kow used: 5.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1294 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-009 atm-m3/mole (1.76E-004 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: 2.030E-008 atm-m3/mole (2.057E-003 Pa-m3/mole)
VP: 3.17E-009 mm Hg (source: MPBPVP)
WS: 0.0629 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.65 (KowWin est)
Log Kaw used: -7.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.798
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5973
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0941 (months )
Biowin4 (Primary Survey Model) : 3.2208 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0837
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4928
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): 2.69E-005 Pa (2.02E-007 mm Hg)
Log Koa (Koawin est ): 12.798
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.111
Octanol/air (Koa) model: 1.54
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.801
Mackay model : 0.899
Octanol/air (Koa) model: 0.992
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.2672 E-12 cm3/molecule-sec
Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.662 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.85 (Junge-Pankow, Mackay avg)
0.992 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.468E+004 L/kg (MCI method)
Log Koc: 4.167 (MCI method)
Koc : 2.857E+004 L/kg (Kow method)
Log Koc: 4.456 (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) = 0.5242 days (HL = 3.343 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.085 (BCF = 1217)
Log BAF Arnot-Gobas method (upper trophic) = 3.178 (BAF = 1507)
log Kow used: 5.65 (estimated)
Volatilization from Water:
Henry LC: 1.74E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.89E+005 hours (2.454E+004 days)
Half-Life from Model Lake : 6.425E+006 hours (2.677E+005 days)
Removal In Wastewater Treatment:
Total removal: 89.90 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.15 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 0.0393 13.3 1000
Water 8.12 1.44e+003 1000
Soil 82.9 2.88e+003 1000
Sediment 8.91 1.3e+004 0
Persistence Time: 2.85e+003 hr