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CAS Number: 1003050-32-5
SMILES : CC1CCCCC1NC(=O)c2c(c(c(c(c2F)F)F)F)F
CHEM : 2,3,4,5,6-pentafluoro-N-(2-methylcyclohexyl)benzamide
MOL FOR: C14 H14 F5 N1 O1
MOL WT : 307.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.72E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000629 (Modified Grain method)
Subcooled liquid VP: 6.13E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00817 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7376
log Kow used: 4.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 70.912 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 : 2.54E-008 atm-m3/mole (2.57E-003 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: 2.587E-006 atm-m3/mole (2.621E-001 Pa-m3/mole)
VP: 4.72E-006 mm Hg (source: MPBPVP)
WS: 0.738 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.89 (KowWin est)
Log Kaw used: -5.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.874
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -3.2385
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.4312 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.6772 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1158
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2125
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): 0.00817 Pa (6.13E-005 mm Hg)
Log Koa (Koawin est ): 10.874
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000367
Octanol/air (Koa) model: 0.0184
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0131
Mackay model : 0.0285
Octanol/air (Koa) model: 0.595
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6861 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.810 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0208 (Junge-Pankow, Mackay avg)
0.595 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1835 L/kg (MCI method)
Log Koc: 3.264 (MCI method)
Koc : 1104 L/kg (Kow method)
Log Koc: 3.043 (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 v3.00):
Log BCF from regression-based method = 2.896 (BCF = 786.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1906 days (HL = 1.551 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 593.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.778 (BAF = 599.7)
log Kow used: 4.89 (estimated)
Volatilization from Water:
Henry LC: 2.54E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.041E+004 hours (1684 days)
Half-Life from Model Lake : 4.41E+005 hours (1.837E+004 days)
Removal In Wastewater Treatment:
Total removal: 73.92 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.26 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 0.0302 9.62 1000
Water 5.36 4.32e+003 1000
Soil 93.7 8.64e+003 1000
Sediment 0.885 3.89e+004 0
Persistence Time: 6.15e+003 hr