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CAS Number: 29118-24-9
SMILES : C(=CF)C(F)(F)F
CHEM :
MOL FOR: C3 H2 F4
MOL WT : 114.04
------------------------------ 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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): -16.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -136.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E+003 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.96E+005 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2010
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 989.77 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E+000 atm-m3/mole (1.48E+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: 5.674E-002 atm-m3/mole (5.749E+003 Pa-m3/mole)
VP: 2.97E+003 mm Hg (source: MPBPVP)
WS: 2.01E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: 1.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.234
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1728
Biowin2 (Non-Linear Model) : 0.0136
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4342 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4548
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6890
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): 3.8E+005 Pa (2.85E+003 mm Hg)
Log Koa (Koawin est ): 0.234
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.89E-012
Octanol/air (Koa) model: 4.21E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.85E-010
Mackay model : 6.32E-010
Octanol/air (Koa) model: 3.37E-011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0014 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 10.2144 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.188 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.047 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.035000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.070000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 32.743 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 16.371 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
4.58E-010 (Junge-Pankow, Mackay avg)
3.37E-011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 156.8 L/kg (MCI method)
Log Koc: 2.195 (MCI method)
Koc : 55.47 L/kg (Kow method)
Log Koc: 1.744 (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 = 0.996 (BCF = 9.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0976 days (HL = 0.7987 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.052 (BCF = 11.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.052 (BAF = 11.27)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 1.46 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.09 hours
Half-Life from Model Lake : 101.4 hours (4.226 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.82 percent
Total biodegradation: 0.02 percent
Total sludge adsorption: 0.49 percent
Total to Air: 99.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 23.5 27.5 1000
Water 74.9 900 1000
Soil 0.861 1.8e+003 1000
Sediment 0.716 8.1e+003 0
Persistence Time: 104 hr