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CAS Number: 51-17-2
SMILES : n(c(c(n1)ccc2)c2)c1
CHEM : 1H-Benzimidazole
MOL FOR: C7 H6 N2
MOL WT : 118.14
------------------------------ 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) = 1.23
Log Kow (Exper. database match) = 1.32
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 333.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.03E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00138 (Modified Grain method)
MP (exp database): 170.5 deg C
BP (exp database): >360 deg C
Subcooled liquid VP: 0.00033 mm Hg (25 deg C, Mod-Grain method)
: 0.0439 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7604
log Kow used: 1.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2010 mg/L (20 deg C)
Exper. Ref: PEARLMAN,RS ET AL. (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4124.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-007 atm-m3/mole (3.71E-002 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: 2.106E-010 atm-m3/mole (2.134E-005 Pa-m3/mole)
VP: 1.03E-005 mm Hg (source: MPBPVP)
WS: 7.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (exp database)
Log Kaw used: -4.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7910
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9381 (weeks )
Biowin4 (Primary Survey Model) : 3.6773 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4018
Biowin6 (MITI Non-Linear Model): 0.4294
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3589
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): 0.044 Pa (0.00033 mm Hg)
Log Koa (Koawin est ): 6.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.82E-005
Octanol/air (Koa) model: 3.42E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00246
Mackay model : 0.00542
Octanol/air (Koa) model: 2.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.0000 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00394 (Junge-Pankow, Mackay avg)
2.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.6 L/kg (MCI method)
Log Koc: 2.332 (MCI method)
Koc : 113.2 L/kg (Kow method)
Log Koc: 2.054 (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 = 0.538 (BCF = 3.451 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6803 days (HL = 0.2088 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.454 (BCF = 2.845)
Log BAF Arnot-Gobas method (upper trophic) = 0.454 (BAF = 2.845)
log Kow used: 1.32 (expkow database)
Volatilization from Water:
Henry LC: 3.67E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1735 hours (72.3 days)
Half-Life from Model Lake : 1.902E+004 hours (792.5 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.618 7.13 1000
Water 25.5 360 1000
Soil 73.6 720 1000
Sediment 0.256 3.24e+003 0
Persistence Time: 472 hr