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CAS Number: 17129-06-5
SMILES : FC(F)(F)C(=O)C=COCC
CHEM :
MOL FOR: C6 H7 F3 O2
MOL WT : 168.12
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 0.47
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 133.55 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 10.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.4E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.486e+004
log Kow used: 0.47 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5580 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Halo Ketones (0-1 free H)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.54E-005 atm-m3/mole (2.57E+000 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: 9.343E-005 atm-m3/mole (9.467E+000 Pa-m3/mole)
VP: 10.5 mm Hg (source: MPBPVP)
WS: 2.49E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.47 (KowWin est)
Log Kaw used: -2.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.454
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1934
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2835 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4455
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0137
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): 1.3E+003 Pa (9.77 mm Hg)
Log Koa (Koawin est ): 3.454
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-009
Octanol/air (Koa) model: 6.98E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.32E-008
Mackay model : 1.84E-007
Octanol/air (Koa) model: 5.59E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.1614 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 81.0534 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.584 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.437500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.619 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.310 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1.34E-007 (Junge-Pankow, Mackay avg)
5.59E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.7 L/kg (MCI method)
Log Koc: 1.196 (MCI method)
Koc : 19.5 L/kg (Kow method)
Log Koc: 1.290 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9203 days (HL = 0.1201 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.062 (BCF = 1.154)
Log BAF Arnot-Gobas method (upper trophic) = 0.062 (BAF = 1.154)
log Kow used: 0.47 (estimated)
Volatilization from Water:
Henry LC: 2.54E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 31.21 hours (1.3 days)
Half-Life from Model Lake : 449.2 hours (18.72 days)
Removal In Wastewater Treatment:
Total removal: 3.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.375 3.37 1000
Water 40.1 900 1000
Soil 59.4 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 572 hr