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CAS Number: 148-79-8
SMILES : c2ccc1nc(nc1c2)c3cscn3
CHEM : Thiabendazole
MOL FOR: C10 H7 N3 S1
MOL WT : 201.25
------------------------------ 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) = 2.00
Log Kow (Exper. database match) = 2.47
Exper. Ref: NIELSEN,LS ET AL. (1992)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 443.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.23E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 8.3E-008 (Modified Grain method)
MP (exp database): 300 deg C
VP (exp database): 4.00E-09 mm Hg (5.33E-007 Pa) at 25 deg C
Subcooled liquid VP: 2.1E-006 mm Hg (25 deg C, exp database VP )
: 0.00028 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 335.2
log Kow used: 2.47 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L (25 deg C)
Exper. Ref: WAUCHOPE,RD ET AL. (1991A)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 482.11 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-011 atm-m3/mole (2.03E-006 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: 4.922E-013 atm-m3/mole (4.987E-008 Pa-m3/mole)
VP: 6.23E-010 mm Hg (source: MPBPVP)
WS: 335 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.47 (exp database)
Log Kaw used: -9.062 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.532
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6517
Biowin2 (Non-Linear Model) : 0.5377
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7544 (weeks )
Biowin4 (Primary Survey Model) : 3.5574 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1627
Biowin6 (MITI Non-Linear Model): 0.0715
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2635
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): 0.00028 Pa (2.1E-006 mm Hg)
Log Koa (Koawin est ): 11.532
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0107
Octanol/air (Koa) model: 0.0836
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.279
Mackay model : 0.462
Octanol/air (Koa) model: 0.87
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 64.9728 E-12 cm3/molecule-sec
Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.975 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.37 (Junge-Pankow, Mackay avg)
0.87 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4144 L/kg (MCI method)
Log Koc: 3.617 (MCI method)
Koc : 489.5 L/kg (Kow method)
Log Koc: 2.690 (Kow method)
Experimental Log Koc: 3.24 (database)
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 = 1.297 (BCF = 19.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7144 days (HL = 0.193 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.338 (BCF = 21.76)
Log BAF Arnot-Gobas method (upper trophic) = 1.338 (BAF = 21.76)
log Kow used: 2.47 (expkow database)
Volatilization from Water:
Henry LC: 2.12E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.918E+007 hours (1.632E+006 days)
Half-Life from Model Lake : 4.274E+008 hours (1.781E+007 days)
Removal In Wastewater Treatment:
Total removal: 3.01 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.91 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 0.0146 3.95 1000
Water 16 360 1000
Soil 82 720 1000
Sediment 2.05 3.24e+003 0
Persistence Time: 777 hr