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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

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