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CAS Number: 616-47-7
SMILES : n(ccn1C)c1
CHEM : 1H-Imidazole, 1-methyl-
MOL FOR: C4 H6 N2
MOL WT : 82.11
------------------------------ 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) = 0.61
Log Kow (Exper. database match) = -0.06
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 2.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.451 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 60.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -6 deg C
BP (exp database): 195.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.458e+005
log Kow used: -0.06 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 77219 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.01E-005 atm-m3/mole (8.12E+000 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: 3.342E-007 atm-m3/mole (3.386E-002 Pa-m3/mole)
VP: 0.451 mm Hg (source: MPBPVP)
WS: 1.46E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.06 (exp database)
Log Kaw used: -2.485 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.425
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7085
Biowin2 (Non-Linear Model) : 0.8633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0177 (weeks )
Biowin4 (Primary Survey Model) : 3.7293 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4929
Biowin6 (MITI Non-Linear Model): 0.6307
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4702
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): 54.9 Pa (0.412 mm Hg)
Log Koa (Koawin est ): 2.425
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.46E-008
Octanol/air (Koa) model: 6.53E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.97E-006
Mackay model : 4.37E-006
Octanol/air (Koa) model: 5.23E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.1360 E-12 cm3/molecule-sec
Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.552 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.17E-006 (Junge-Pankow, Mackay avg)
5.23E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.5 L/kg (MCI method)
Log Koc: 1.512 (MCI method)
Koc : 19.51 L/kg (Kow method)
Log Koc: 1.290 (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) = -0.7218 days (HL = 0.1898 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.011 (BCF = 0.9752)
Log BAF Arnot-Gobas method (upper trophic) = -0.011 (BAF = 0.9752)
log Kow used: -0.06 (expkow database)
Volatilization from Water:
Henry LC: 8.01E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.548 hours
Half-Life from Model Lake : 158.3 hours (6.597 days)
Removal In Wastewater Treatment:
Total removal: 5.80 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 4.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 7.1 1000
Water 33 360 1000
Soil 65.6 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 330 hr