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CAS Number: 35554-44-0
SMILES : c1cc(CL)cc(CL)c1C(OCC=C)Cn2cncc2
CHEM : Imazalil base
MOL FOR: C14 H14 CL2 N2 O1
MOL WT : 297.19
------------------------------ 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) = 4.10
Log Kow (Exper. database match) = 3.82
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.64E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0115 (Modified Grain method)
MP (exp database): 52.7 deg C
BP (exp database): 347 deg C
VP (exp database): 1.19E-06 mm Hg (1.59E-004 Pa) at 20 deg C
Subcooled liquid VP: 2.24E-006 mm Hg (20 deg C, exp database VP )
: 0.000298 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.97
log Kow used: 3.82 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 180 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (2003); pH 7.6
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8433 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Imidazoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.25E-008 atm-m3/mole (7.34E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.59E-09 atm-m3/mole (2.62E-004 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: 4.847E-006 atm-m3/mole (4.912E-001 Pa-m3/mole)
VP: 8.64E-005 mm Hg (source: MPBPVP)
WS: 6.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (exp database)
Log Kaw used: -6.975 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1061
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1206 (months )
Biowin4 (Primary Survey Model) : 3.0785 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0012
Biowin6 (MITI Non-Linear Model): 0.0093
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9338
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): 0.000299 Pa (2.24E-006 mm Hg)
Log Koa (Koawin est ): 10.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.01
Octanol/air (Koa) model: 0.0153
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.266
Mackay model : 0.446
Octanol/air (Koa) model: 0.551
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.8632 E-12 cm3/molecule-sec
Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.512 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.356 (Junge-Pankow, Mackay avg)
0.551 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8495 L/kg (MCI method)
Log Koc: 3.929 (MCI method)
Koc : 2218 L/kg (Kow method)
Log Koc: 3.346 (Kow method)
Experimental Log Koc: 3.73 (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 = 2.187 (BCF = 154 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6599 days (HL = 4.57 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.707 (BCF = 509.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.710 (BAF = 512.4)
log Kow used: 3.82 (expkow database)
Volatilization from Water:
Henry LC: 2.59E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.897E+005 hours (1.624E+004 days)
Half-Life from Model Lake : 4.251E+006 hours (1.771E+005 days)
Removal In Wastewater Treatment:
Total removal: 22.57 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.31 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 0.01 2.67 1000
Water 8.68 1.44e+003 1000
Soil 85.7 2.88e+003 1000
Sediment 5.57 1.3e+004 0
Persistence Time: 2.73e+003 hr