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CAS Number: 133855-98-8
SMILES : c2ccc(c(c2)CL)C3OC3(Cn4cncn4)c1ccc(cc1)F
CHEM : EPOXICONAZOLE
MOL FOR: C17 H13 CL1 F1 N3 O1
MOL WT : 329.76
------------------------------ 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) = 3.47
Log Kow (Exper. database match) = 3.44
Exper. Ref: TOMLIN,C (1994)
Log Kow (Exper. database match) = 3.44
Exper. Ref: BIOBYTE STARLIST (2009)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 414.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 172.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.81E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.75E-005 (Modified Grain method)
MP (exp database): 136.2 deg C
Subcooled liquid VP: 3.7E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000493 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.457
log Kow used: 3.44 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.63 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.038 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Triazoles (Non-Fused)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-010 atm-m3/mole (4.03E-005 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.289E-008 atm-m3/mole (1.306E-003 Pa-m3/mole)
VP: 2.81E-007 mm Hg (source: MPBPVP)
WS: 9.46 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.44 (exp database)
Log Kaw used: -7.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9331
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6361 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0569 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0544
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0529
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): 0.000493 Pa (3.7E-006 mm Hg)
Log Koa (Koawin est ): 11.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00608
Octanol/air (Koa) model: 0.0416
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.18
Mackay model : 0.327
Octanol/air (Koa) model: 0.769
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.7781 E-12 cm3/molecule-sec
Half-Life = 1.218 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.622 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.254 (Junge-Pankow, Mackay avg)
0.769 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.271E+004 L/kg (MCI method)
Log Koc: 4.356 (MCI method)
Koc : 645.9 L/kg (Kow method)
Log Koc: 2.810 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.354E+005 L/mol-sec [cis-isomer]
Total Ka (acid-catalyzed) at 25 deg C : 3.174E+004 L/mol-sec [trans-isomer]
Ka Half-Life at pH 7: 51.191 seconds [cis-isomer]
Ka Half-Life at pH 7: 3.640 minutes [trans-isomer]
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.937 (BCF = 86.44 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6987 days (HL = 4.997 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.409 (BCF = 256.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.411 (BAF = 257.4)
log Kow used: 3.44 (expkow database)
Volatilization from Water:
Henry LC: 3.98E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.671E+006 hours (1.113E+005 days)
Half-Life from Model Lake : 2.914E+007 hours (1.214E+006 days)
Removal In Wastewater Treatment:
Total removal: 11.74 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.56 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 0.000672 29.2 1000
Water 3.29 4.32e+003 1000
Soil 87.7 8.64e+003 1000
Sediment 8.96 3.89e+004 0
Persistence Time: 8.91e+003 hr