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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

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