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CAS Number: 72459-58-6
SMILES : CLc1ccc2nc(n3cncc3)nn(=O)c2c1
CHEM : Triazoxide
MOL FOR: C10 H6 CL1 N5 O1
MOL WT : 247.64
------------------------------ 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) = 1.45
Log Kow (Exper. database match) = 2.04
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 473.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.01E-007 (Modified Grain method)
MP (exp database): 182 deg C
VP (exp database): 2.25E-09 mm Hg (3.00E-007 Pa) at 25 deg C
Subcooled liquid VP: 8.03E-008 mm Hg (25 deg C, exp database VP )
: 1.07E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 441.4
log Kow used: 2.04 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 34 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9094.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-018 atm-m3/mole (2.20E-013 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.16E-11 atm-m3/mole (2.19E-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: 2.222E-012 atm-m3/mole (2.251E-007 Pa-m3/mole)
VP: 3.01E-009 mm Hg (source: MPBPVP)
WS: 441 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (exp database)
Log Kaw used: -9.054 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.094
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4472
Biowin2 (Non-Linear Model) : 0.0742
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4453 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3251 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0309
Biowin6 (MITI Non-Linear Model): 0.0160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1388
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): 1.07E-005 Pa (8.03E-008 mm Hg)
Log Koa (Koawin est ): 11.094
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.28
Octanol/air (Koa) model: 0.0305
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.91
Mackay model : 0.957
Octanol/air (Koa) model: 0.709
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.5049 E-12 cm3/molecule-sec
Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.516 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.934 (Junge-Pankow, Mackay avg)
0.709 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1239 L/kg (MCI method)
Log Koc: 3.093 (MCI method)
Koc : 334.8 L/kg (Kow method)
Log Koc: 2.525 (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 = 1.013 (BCF = 10.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7247 days (HL = 0.1885 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.003 (BCF = 10.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.003 (BAF = 10.07)
log Kow used: 2.04 (expkow database)
Volatilization from Water:
Henry LC: 2.16E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 4.266E+007 hours (1.777E+006 days)
Half-Life from Model Lake : 4.653E+008 hours (1.939E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 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 0.00104 7.03 1000
Water 11.7 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.806 8.1e+003 0
Persistence Time: 1.83e+003 hr