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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

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