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CAS Number: 55219-65-3
SMILES : c1cc(CL)ccc1OC(n2ncnc2)C(O)C(C)(C)C
CHEM : Triadimenol
MOL FOR: C14 H18 CL1 N3 O2
MOL WT : 295.77
------------------------------ 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) = 2.95
Log Kow (Exper. database match) = 2.90
Exper. Ref: BAKER,EA ET AL. (1992)
Log Kow (Exper. database match) = 3.28
Exper. Ref: TOMLIN,C (1997)
Log Kow (Exper. database match) = 3.08
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 386.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.37E-006 (Modified Grain method)
MP (exp database): 138.2 deg C
VP (exp database): 4.50E-09 mm Hg (6.00E-007 Pa) at 20 deg C
Subcooled liquid VP: 5.93E-008 mm Hg (20 deg C, exp database VP )
: 7.9E-006 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 98.5
log Kow used: 3.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 120 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 33 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol (Exper. database match) = 62 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1991.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-011 atm-m3/mole (1.60E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.28E-12 atm-m3/mole (1.30E-007 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: 1.296E-010 atm-m3/mole (1.313E-005 Pa-m3/mole)
VP: 3.28E-008 mm Hg (source: MPBPVP)
WS: 98.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.08 (exp database)
Log Kaw used: -10.281 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5310
Biowin2 (Non-Linear Model) : 0.1731
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2287 (months )
Biowin4 (Primary Survey Model) : 3.3088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2116
Biowin6 (MITI Non-Linear Model): 0.0509
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7326
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): 7.91E-006 Pa (5.93E-008 mm Hg)
Log Koa (Koawin est ): 13.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.379
Octanol/air (Koa) model: 5.64
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.932
Mackay model : 0.968
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.8488 E-12 cm3/molecule-sec
Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.030 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.95 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 193.2 L/kg (MCI method)
Log Koc: 2.286 (MCI method)
Koc : 221.9 L/kg (Kow method)
Log Koc: 2.346 (Kow method)
Experimental Log Koc: 2.7 (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 = 1.444 (BCF = 27.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4455 days (HL = 2.789 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.063 (BCF = 115.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.063 (BAF = 115.7)
log Kow used: 3.08 (expkow database)
Volatilization from Water:
Henry LC: 1.28E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.866E+008 hours (3.278E+007 days)
Half-Life from Model Lake : 8.582E+009 hours (3.576E+008 days)
Removal In Wastewater Treatment:
Total removal: 6.43 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.30 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 1.75e-005 8.06 1000
Water 12.9 1.44e+003 1000
Soil 87 2.88e+003 1000
Sediment 0.156 1.3e+004 0
Persistence Time: 2.5e+003 hr