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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

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