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CAS Number: 83-07-8
SMILES : O=C1N(c2ccccc2)N(C)C(C)=C1N
CHEM : 3H-Pyrazol-3-one, 4-amino-1,2-dihydro-1,5-dimethyl-2-phenyl-
MOL FOR: C11 H13 N3 O1
MOL WT : 203.25
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.62E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00102 (Modified Grain method)
MP (exp database): 109 deg C
Subcooled liquid VP: 5.09E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00678 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2379
log Kow used: -0.07 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7.28e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Hydrazines
Amides
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.85E-012 atm-m3/mole (2.89E-007 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: 8.566E-010 atm-m3/mole (8.679E-005 Pa-m3/mole)
VP: 7.62E-006 mm Hg (source: MPBPVP)
WS: 2.38E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.07 (KowWin est)
Log Kaw used: -9.934 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.864
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9327
Biowin2 (Non-Linear Model) : 0.9540
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.6027 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1827
Biowin6 (MITI Non-Linear Model): 0.0480
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5953
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): 0.00679 Pa (5.09E-005 mm Hg)
Log Koa (Koawin est ): 9.864
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000442
Octanol/air (Koa) model: 0.00179
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0157
Mackay model : 0.0342
Octanol/air (Koa) model: 0.126
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.6773 E-12 cm3/molecule-sec
Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.637 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.0249 (Junge-Pankow, Mackay avg)
0.126 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 133.7 L/kg (MCI method)
Log Koc: 2.126 (MCI method)
Koc : 6.246 L/kg (Kow method)
Log Koc: 0.796 (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) = -0.8827 days (HL = 0.131 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.014 (BCF = 0.9689)
Log BAF Arnot-Gobas method (upper trophic) = -0.014 (BAF = 0.9689)
log Kow used: -0.07 (estimated)
Volatilization from Water:
Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.929E+008 hours (1.22E+007 days)
Half-Life from Model Lake : 3.195E+009 hours (1.331E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 5.2e-005 4.33 1000
Water 18.6 360 1000
Soil 81.3 720 1000
Sediment 0.132 3.24e+003 0
Persistence Time: 754 hr