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CAS Number: 41814-78-2
SMILES : Cc1cccc2sc3nncn3c12
CHEM : Tricyclazole
MOL FOR: C9 H7 N3 S1
MOL WT : 189.24
------------------------------ 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) = 2.48
Log Kow (Exper. database match) = 1.70
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 340.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000147 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0196 (Modified Grain method)
MP (exp database): 187 deg C
BP (exp database): 275 deg C
VP (exp database): 2.00E-07 mm Hg (2.67E-005 Pa) at 25 deg C
Subcooled liquid VP: 8E-006 mm Hg (25 deg C, exp database VP )
: 0.00107 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 136
log Kow used: 1.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1600 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 302.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.38E-010 atm-m3/mole (5.45E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.11E-11 atm-m3/mole (3.15E-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: 2.691E-007 atm-m3/mole (2.727E-002 Pa-m3/mole)
VP: 0.000147 mm Hg (source: MPBPVP)
WS: 136 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.70 (exp database)
Log Kaw used: -8.896 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7121
Biowin2 (Non-Linear Model) : 0.7107
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7061 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5062 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2235
Biowin6 (MITI Non-Linear Model): 0.1044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0826
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): 0.00107 Pa (8E-006 mm Hg)
Log Koa (Koawin est ): 10.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00281
Octanol/air (Koa) model: 0.00968
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0922
Mackay model : 0.184
Octanol/air (Koa) model: 0.436
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7155 E-12 cm3/molecule-sec
Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.510 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.138 (Junge-Pankow, Mackay avg)
0.436 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 513.9 L/kg (MCI method)
Log Koc: 2.711 (MCI method)
Koc : 86.76 L/kg (Kow method)
Log Koc: 1.938 (Kow method)
Experimental Log Koc: 3.09 (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 = 0.789 (BCF = 6.147 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0395 days (HL = 0.0913 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.671 (BCF = 4.692)
Log BAF Arnot-Gobas method (upper trophic) = 0.671 (BAF = 4.692)
log Kow used: 1.70 (expkow database)
Volatilization from Water:
Henry LC: 3.11E-011 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.59E+007 hours (1.079E+006 days)
Half-Life from Model Lake : 2.825E+008 hours (1.177E+007 days)
Removal In Wastewater Treatment:
Total removal: 2.05 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 0.000236 13 1000
Water 12.5 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.355 8.1e+003 0
Persistence Time: 1.79e+003 hr