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CAS Number: 37622-90-5
SMILES : CCOC(=O)c1cnnc1
CHEM : ethyl 1H-pyrazole-4-carboxylate
MOL FOR: C6 H8 N2 O2
MOL WT : 140.14
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 273.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00343 (Modified Grain method)
VP (Pa, 25 deg C) : 0.457 (Modified Grain method)
Subcooled liquid VP: 0.00789 mm Hg (25 deg C, Mod-Grain method)
: 1.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.923e+004
log Kow used: 0.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2006e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.16E-008 atm-m3/mole (3.20E-003 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: 1.612E-008 atm-m3/mole (1.634E-003 Pa-m3/mole)
VP: 0.00343 mm Hg (source: MPBPVP)
WS: 3.92E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.38 (KowWin est)
Log Kaw used: -5.889 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.269
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8550
Biowin2 (Non-Linear Model) : 0.9939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0297 (weeks )
Biowin4 (Primary Survey Model) : 3.8745 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7052
Biowin6 (MITI Non-Linear Model): 0.8341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7635
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): 1.05 Pa (0.00789 mm Hg)
Log Koa (Koawin est ): 6.269
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.85E-006
Octanol/air (Koa) model: 4.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000103
Mackay model : 0.000228
Octanol/air (Koa) model: 3.65E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2993 E-12 cm3/molecule-sec
Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.651 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000166 (Junge-Pankow, Mackay avg)
3.65E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.02 L/kg (MCI method)
Log Koc: 1.231 (MCI method)
Koc : 29.38 L/kg (Kow method)
Log Koc: 1.468 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec
Kb Half-Life at pH 8: 212.462 days
Kb Half-Life at pH 7: 5.817 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7366 days (HL = 0.01834 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.001 (BCF = 1.001)
Log BAF Arnot-Gobas method (upper trophic) = 0.001 (BAF = 1.001)
log Kow used: 0.38 (estimated)
Volatilization from Water:
Henry LC: 3.16E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.193E+004 hours (913.9 days)
Half-Life from Model Lake : 2.394E+005 hours (9974 days)
Removal In Wastewater Treatment:
Total removal: 1.86 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 0.48 19.3 1000
Water 29.8 360 1000
Soil 69.6 720 1000
Sediment 0.0759 3.24e+003 0
Persistence Time: 567 hr