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CAS Number: 68391-31-1
SMILES : c(ccc1N(N=C2C)C(=O)C2N=Nc(ccc3)cc3N(CL)(C)(C)C)cc1
CHEM : Benzenaminium, 3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-y
l)azo]-N,N,N-trimethyl-, chloride
MOL FOR: C19 H22 CL1 N5 O1
MOL WT : 371.87
------------------------------ 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) = 0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 654.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 284.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.7E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 4.93E-013 (Modified Grain method)
Subcooled liquid VP: 2.78E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.7E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 321.9
log Kow used: 0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11992 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.78E-019 atm-m3/mole (2.82E-014 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: 5.624E-018 atm-m3/mole (5.699E-013 Pa-m3/mole)
VP: 3.7E-015 mm Hg (source: MPBPVP)
WS: 322 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.84 (KowWin est)
Log Kaw used: -16.944 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.784
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4568
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0990 (months )
Biowin4 (Primary Survey Model) : 3.2633 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3613
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5211
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): 3.71E-010 Pa (2.78E-012 mm Hg)
Log Koa (Koawin est ): 17.784
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.09E+003
Octanol/air (Koa) model: 1.49E+005
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 = 17.6888 E-12 cm3/molecule-sec
Half-Life = 0.605 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.256 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 : 3616 L/kg (MCI method)
Log Koc: 3.558 (MCI method)
Koc : 51.1 L/kg (Kow method)
Log Koc: 1.708 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3000 days (HL = 0.5012 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.204 (BCF = 1.6)
Log BAF Arnot-Gobas method (upper trophic) = 0.204 (BAF = 1.6)
log Kow used: 0.84 (estimated)
Volatilization from Water:
Henry LC: 2.78E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.061E+015 hours (1.692E+014 days)
Half-Life from Model Lake : 4.431E+016 hours (1.846E+015 days)
Removal In Wastewater Treatment:
Total removal: 1.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 8.57e-007 14.5 1000
Water 8.56 1.44e+003 1000
Soil 89.2 2.88e+003 1000
Sediment 2.25 1.3e+004 0
Persistence Time: 2.91e+003 hr