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CAS Number: 51294-16-7
SMILES : C12(C(C(C(C(C1(C(F)(F)F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F
)F)F
CHEM :
MOL FOR: C11 F20
MOL WT : 512.09
------------------------------ 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) = 6.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 151.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -21.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 419 (Mean VP of Antoine & Grain methods)
MP (exp database): -70 deg C
BP (exp database): 161 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003235
log Kow used: 6.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.1209e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.15E+005 atm-m3/mole (9.27E+010 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: 6.540E+003 atm-m3/mole (6.627E+008 Pa-m3/mole)
VP: 3.14 mm Hg (source: MPBPVP)
WS: 0.000324 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.47 (KowWin est)
Log Kaw used: 7.573 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): -1.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.8560
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.5666 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.3001 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2124
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5062
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): 384 Pa (2.88 mm Hg)
Log Koa (Koawin est ): -1.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.81E-009
Octanol/air (Koa) model: 1.94E-014
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.82E-007
Mackay model : 6.25E-007
Octanol/air (Koa) model: 1.55E-012
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
Half-Life = -------
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.54E-007 (Junge-Pankow, Mackay avg)
1.55E-012 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.381E+007 L/kg (MCI method)
Log Koc: 7.377 (MCI method)
Koc : 4.12E+005 L/kg (Kow method)
Log Koc: 5.615 (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 = 3.936 (BCF = 8629 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1308 days (HL = 135.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 4.092 (BCF = 1.236e+004)
Log BAF Arnot-Gobas method (upper trophic) = 6.375 (BAF = 2.371e+006)
log Kow used: 6.47 (estimated)
Volatilization from Water:
Henry LC: 9.15E+005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.309 hours
Half-Life from Model Lake : 214.9 hours (8.956 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 100.00 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 59.39 percent
Total to Air: 40.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.03 1e+005 1000
Water 1.17 4.32e+003 1000
Soil 0.0111 8.64e+003 1000
Sediment 97.8 3.89e+004 0
Persistence Time: 6.49e+003 hr