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CAS Number: 272451-65-7
SMILES : Cc1c(ccc(c1)C(C(F)(F)F)(C(F)(F)F)F)NC(=O)c2c(c(ccc2)I)C(=O)NC(C)(C)CS
(=O)(=O)C
CHEM :
MOL FOR: C23 H22 F7 I1 N2 O4 S1
MOL WT : 682.40
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 683.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 298.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 5.51E-014 (Modified Grain method)
Subcooled liquid VP: 4.62E-013 mm Hg (25 deg C, Mod-Grain method)
: 6.16E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00466
log Kow used: 4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0003294 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Halo Benzamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.13E-014 atm-m3/mole (2.16E-009 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: 7.977E-014 atm-m3/mole (8.083E-009 Pa-m3/mole)
VP: 4.14E-016 mm Hg (source: MPBPVP)
WS: 0.00466 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.68 (KowWin est)
Log Kaw used: -12.060 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.740
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.2697
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0128 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2228 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.0505
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1252
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): 6.16E-011 Pa (4.62E-013 mm Hg)
Log Koa (Koawin est ): 16.740
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.87E+004
Octanol/air (Koa) model: 1.35E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.2461 E-12 cm3/molecule-sec
Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.389 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.598E+004 L/kg (MCI method)
Log Koc: 4.203 (MCI method)
Koc : 1086 L/kg (Kow method)
Log Koc: 3.036 (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 = 2.753 (BCF = 565.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2750 days (HL = 0.5309 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.331 (BCF = 214.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.331 (BAF = 214.5)
log Kow used: 4.68 (estimated)
Volatilization from Water:
Henry LC: 2.13E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.18E+010 hours (2.992E+009 days)
Half-Life from Model Lake : 7.833E+011 hours (3.264E+010 days)
Removal In Wastewater Treatment:
Total removal: 65.05 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 64.46 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 0.0359 8.78 1000
Water 4.46 4.32e+003 1000
Soil 87.1 8.64e+003 1000
Sediment 8.43 3.89e+004 0
Persistence Time: 6.38e+003 hr