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CAS Number: 25016-16-4
SMILES : n(nc1)cc1C(=O)C
CHEM : ETHANONE, 1-(1H-PYRAZOL-4-YL)-
MOL FOR: C5 H6 N2 O1
MOL WT : 110.12
------------------------------ 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) = -0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 251.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0133 (Modified Grain method)
VP (Pa, 25 deg C) : 1.77 (Modified Grain method)
Subcooled liquid VP: 0.0245 mm Hg (25 deg C, Mod-Grain method)
: 3.27 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.815e+005
log Kow used: -0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4787e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.72E-009 atm-m3/mole (6.81E-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: 1.062E-008 atm-m3/mole (1.076E-003 Pa-m3/mole)
VP: 0.0133 mm Hg (source: MPBPVP)
WS: 1.82E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.26 (KowWin est)
Log Kaw used: -6.561 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.301
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7020
Biowin2 (Non-Linear Model) : 0.7295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9333 (weeks )
Biowin4 (Primary Survey Model) : 3.6666 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5191
Biowin6 (MITI Non-Linear Model): 0.6082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1738
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): 3.27 Pa (0.0245 mm Hg)
Log Koa (Koawin est ): 6.301
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.18E-007
Octanol/air (Koa) model: 4.91E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.32E-005
Mackay model : 7.35E-005
Octanol/air (Koa) model: 3.93E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.9193 E-12 cm3/molecule-sec
Half-Life = 0.325 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.899 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.33E-005 (Junge-Pankow, Mackay avg)
3.93E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.205 L/kg (MCI method)
Log Koc: 0.858 (MCI method)
Koc : 23.73 L/kg (Kow method)
Log Koc: 1.375 (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) = -1.3018 days (HL = 0.04991 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.031 (BCF = 0.932)
Log BAF Arnot-Gobas method (upper trophic) = -0.031 (BAF = 0.932)
log Kow used: -0.26 (estimated)
Volatilization from Water:
Henry LC: 6.72E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.143E+004 hours (3810 days)
Half-Life from Model Lake : 9.975E+005 hours (4.156E+004 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 0.126 7.8 1000
Water 33.4 360 1000
Soil 66.4 720 1000
Sediment 0.0713 3.24e+003 0
Persistence Time: 574 hr