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CAS Number: 179101-81-6
SMILES : FC(F)(F)c1ccc(OCCCOc2c(CL)cc(OCC=C(CL)CL)cc2CL)nc1
CHEM : Pyridalyl
MOL FOR: C18 H14 CL4 F3 N1 O3
MOL WT : 491.12
------------------------------ 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) = 7.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 457.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.4E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.2E-007 (Modified Grain method)
Subcooled liquid VP: 3.13E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.17E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0002679
log Kow used: 7.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00097475 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-009 atm-m3/mole (5.64E-004 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: 1.303E-005 atm-m3/mole (1.320E+000 Pa-m3/mole)
VP: 5.4E-009 mm Hg (source: MPBPVP)
WS: 0.000268 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.59 (KowWin est)
Log Kaw used: -6.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.233
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3531
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4528 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5455 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1148
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7306
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): 4.17E-005 Pa (3.13E-007 mm Hg)
Log Koa (Koawin est ): 14.233
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0719
Octanol/air (Koa) model: 42
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.722
Mackay model : 0.852
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.5318 E-12 cm3/molecule-sec
Half-Life = 0.301 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.612 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec
Half-Life = 49.268 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.787 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.139E+006 L/kg (MCI method)
Log Koc: 6.056 (MCI method)
Koc : 2.58E+005 L/kg (Kow method)
Log Koc: 5.412 (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 = 3.834 (BCF = 6819 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.4259 days (HL = 266.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.591 (BCF = 3897)
Log BAF Arnot-Gobas method (upper trophic) = 6.848 (BAF = 7.049e+006)
log Kow used: 7.59 (estimated)
Volatilization from Water:
Henry LC: 5.56E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.334E+005 hours (9724 days)
Half-Life from Model Lake : 2.546E+006 hours (1.061E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.0134 7.18 1000
Water 1.35 4.32e+003 1000
Soil 55.7 8.64e+003 1000
Sediment 43 3.89e+004 0
Persistence Time: 1.1e+004 hr