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CAS Number: 210896-25-6
SMILES : CC(C)CC(C)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CHEM :
MOL FOR: C14 H17 F13 O1
MOL WT : 448.27
------------------------------ 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) = 7.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.528 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 70.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0007095
log Kow used: 7.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5122e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.98E+002 atm-m3/mole (2.00E+007 Pa-m3/mole)
Group Method: 2.45E+003 atm-m3/mole (2.48E+008 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.389E+002 atm-m3/mole (4.448E+007 Pa-m3/mole)
VP: 0.528 mm Hg (source: MPBPVP)
WS: 0.000709 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.42 (KowWin est)
Log Kaw used: 3.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.2533
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.6263 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.1497 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0079
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5848
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): 64.7 Pa (0.485 mm Hg)
Log Koa (Koawin est ): 3.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.64E-008
Octanol/air (Koa) model: 7.98E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.68E-006
Mackay model : 3.71E-006
Octanol/air (Koa) model: 6.38E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.9236 E-12 cm3/molecule-sec
Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.951 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.69E-006 (Junge-Pankow, Mackay avg)
6.38E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.036E+006 L/kg (MCI method)
Log Koc: 6.015 (MCI method)
Koc : 8.684E+004 L/kg (Kow method)
Log Koc: 4.939 (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 = 3.920 (BCF = 8322 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9008 days (HL = 79.57 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.477 (BCF = 2999)
Log BAF Arnot-Gobas method (upper trophic) = 6.372 (BAF = 2.353e+006)
log Kow used: 7.42 (estimated)
Volatilization from Water:
Henry LC: 2.45E+003 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.16 hours
Half-Life from Model Lake : 201.1 hours (8.379 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 100.00 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 59.86 percent
Total to Air: 39.96 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.24 9.9 1000
Water 2.79 4.32e+003 1000
Soil 0.0392 8.64e+003 1000
Sediment 96.9 3.89e+004 0
Persistence Time: 3.83e+003 hr