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CAS Number: 10605-21-7
SMILES : c1ccc2nc(NC(=O)OC)nc2c1
CHEM : Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester
MOL FOR: C9 H9 N3 O2
MOL WT : 191.19
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.55
Log Kow (Exper. database match) = 1.52
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 149.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.25E-007 (Modified Grain method)
MP (exp database): 300 dec deg C
VP (exp database): 7.50E-10 mm Hg (1.00E-007 Pa) at 20 deg C
Subcooled liquid VP: 3.93E-007 mm Hg (20 deg C, exp database VP )
: 5.25E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2441
log Kow used: 1.52 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 29 mg/L (24 deg C)
Exper. Ref: TOMLIN,C (1994); pH4
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3112.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Carbamate Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.49E-012 atm-m3/mole (1.51E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.12E-11 atm-m3/mole (2.15E-006 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.606E-013 atm-m3/mole (5.681E-008 Pa-m3/mole)
VP: 5.44E-009 mm Hg (source: MPBPVP)
WS: 2.44E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.52 (exp database)
Log Kaw used: -9.062 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.582
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7361
Biowin2 (Non-Linear Model) : 0.7864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7655 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1332
Biowin6 (MITI Non-Linear Model): 0.1116
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3748
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): 5.24E-005 Pa (3.93E-007 mm Hg)
Log Koa (Koawin est ): 10.582
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0573
Octanol/air (Koa) model: 0.00938
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.674
Mackay model : 0.821
Octanol/air (Koa) model: 0.429
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.6528 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.747 (Junge-Pankow, Mackay avg)
0.429 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 383.7 L/kg (MCI method)
Log Koc: 2.584 (MCI method)
Koc : 120.7 L/kg (Kow method)
Log Koc: 2.082 (Kow method)
Experimental Log Koc: 2.35 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec
Kb Half-Life at pH 8: 83.944 years
Kb Half-Life at pH 7: 839.445 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.670 (BCF = 4.676 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6040 days (HL = 0.02489 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.382 (BCF = 2.409)
Log BAF Arnot-Gobas method (upper trophic) = 0.382 (BAF = 2.409)
log Kow used: 1.52 (expkow database)
Volatilization from Water:
Henry LC: 2.12E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.819E+007 hours (1.591E+006 days)
Half-Life from Model Lake : 4.166E+008 hours (1.736E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00169 1.28 1000
Water 13.1 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.281 8.1e+003 0
Persistence Time: 1.74e+003 hr