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CAS Number: 693-98-1
SMILES : n(ccn1)c1C
CHEM : 1H-Imidazole, 2-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) = 0.24
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 257.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000689 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0919 (Modified Grain method)
MP (exp database): 144 deg C
BP (exp database): 267 deg C
Subcooled liquid VP: 0.0111 mm Hg (25 deg C, Mod-Grain method)
: 1.47 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.085e+004
log Kow used: 0.24 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48265 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.14E-006 atm-m3/mole (4.20E-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: 9.207E-010 atm-m3/mole (9.329E-005 Pa-m3/mole)
VP: 0.000689 mm Hg (source: MPBPVP)
WS: 8.09E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.24 (exp database)
Log Kaw used: -3.771 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7631
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9429 (weeks )
Biowin4 (Primary Survey Model) : 3.6607 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5258
Biowin6 (MITI Non-Linear Model): 0.6688
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2735
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): 1.48 Pa (0.0111 mm Hg)
Log Koa (Koawin est ): 4.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-006
Octanol/air (Koa) model: 2.52E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-005
Mackay model : 0.000162
Octanol/air (Koa) model: 2.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.1175 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.364 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000118 (Junge-Pankow, Mackay avg)
2.01E-007 (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 : 28.59 L/kg (Kow method)
Log Koc: 1.456 (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) = -1.0502 days (HL = 0.08908 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)
log Kow used: 0.24 (expkow database)
Volatilization from Water:
Henry LC: 4.14E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 129.1 hours (5.378 days)
Half-Life from Model Lake : 1484 hours (61.84 days)
Removal In Wastewater Treatment:
Total removal: 2.08 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.333 2.73 1000
Water 33.2 360 1000
Soil 66.3 720 1000
Sediment 0.106 3.24e+003 0
Persistence Time: 401 hr