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CAS Number: 163702-05-4
SMILES : CCOC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
CHEM :
MOL FOR: C6 H5 F9 O1
MOL WT : 264.09
------------------------------ 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) = 3.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 46.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -82.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 350 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.66E+004 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 10.62
log Kow used: 3.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.8756 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E+000 atm-m3/mole (1.33E+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: 1.145E+001 atm-m3/mole (1.160E+006 Pa-m3/mole)
VP: 350 mm Hg (source: MPBPVP)
WS: 10.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (KowWin est)
Log Kaw used: 1.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.101
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7978
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4576 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7223 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3370
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4774
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): 4.63E+004 Pa (347 mm Hg)
Log Koa (Koawin est ): 2.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.48E-011
Octanol/air (Koa) model: 3.1E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-009
Mackay model : 5.19E-009
Octanol/air (Koa) model: 2.48E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.6628 E-12 cm3/molecule-sec
Half-Life = 16.138 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.76E-009 (Junge-Pankow, Mackay avg)
2.48E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1899 L/kg (MCI method)
Log Koc: 3.279 (MCI method)
Koc : 897.4 L/kg (Kow method)
Log Koc: 2.953 (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 = 2.193 (BCF = 155.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6077 days (HL = 4.052 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.698 (BCF = 499)
Log BAF Arnot-Gobas method (upper trophic) = 2.700 (BAF = 501.6)
log Kow used: 3.83 (estimated)
Volatilization from Water:
Henry LC: 1.31 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.659 hours
Half-Life from Model Lake : 154.4 hours (6.432 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.82 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 12.85 percent
Total to Air: 86.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 40.7 387 1000
Water 48.9 4.32e+003 1000
Soil 1.9 8.64e+003 1000
Sediment 8.45 3.89e+004 0
Persistence Time: 186 hr