This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 67-51-6
SMILES : n(nc(c1)C)c1C
CHEM : 1H-Pyrazole, 3,5-dimethyl-
MOL FOR: C5 H8 N2
MOL WT : 96.13
------------------------------ 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) = 1.15
Log Kow (Exper. database match) = 1.01
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 215.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0209 (Modified Grain method)
VP (Pa, 25 deg C) : 2.79 (Modified Grain method)
MP (exp database): 107.5 deg C
BP (exp database): 218 deg C
Subcooled liquid VP: 0.135 mm Hg (25 deg C, Mod-Grain method)
: 18 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.646e+004
log Kow used: 1.01 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16857 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.50E-006 atm-m3/mole (4.56E-001 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: 1.606E-007 atm-m3/mole (1.627E-002 Pa-m3/mole)
VP: 0.0209 mm Hg (source: MPBPVP)
WS: 1.65E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.01 (exp database)
Log Kaw used: -3.735 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.745
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8111
Biowin2 (Non-Linear Model) : 0.9426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8370 (weeks )
Biowin4 (Primary Survey Model) : 3.5720 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5173
Biowin6 (MITI Non-Linear Model): 0.6189
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0029
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 18 Pa (0.135 mm Hg)
Log Koa (Koawin est ): 4.745
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.67E-007
Octanol/air (Koa) model: 1.36E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.02E-006
Mackay model : 1.33E-005
Octanol/air (Koa) model: 1.09E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.2720 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.641 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.68E-006 (Junge-Pankow, Mackay avg)
1.09E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.15 L/kg (MCI method)
Log Koc: 1.717 (MCI method)
Koc : 76.24 L/kg (Kow method)
Log Koc: 1.882 (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 = 0.333 (BCF = 2.155 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0250 days (HL = 0.09441 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.241 (BCF = 1.74)
Log BAF Arnot-Gobas method (upper trophic) = 0.241 (BAF = 1.74)
log Kow used: 1.01 (expkow database)
Volatilization from Water:
Henry LC: 4.5E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 128.6 hours (5.357 days)
Half-Life from Model Lake : 1485 hours (61.86 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.154 1.28 1000
Water 30.8 360 1000
Soil 68.9 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 415 hr