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CAS Number: 345-92-6
SMILES : O=C(c(ccc(F)c1)c1)c(ccc(F)c2)c2
CHEM : 4,4'-Difluorobenzophenone
MOL FOR: C13 H8 F2 O1
MOL WT : 218.20
------------------------------ 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) = 3.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 292.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000494 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0658 (Modified Grain method)
MP (exp database): 103.5 deg C
Subcooled liquid VP: 0.00289 mm Hg (25 deg C, Mod-Grain method)
: 0.385 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 32.84
log Kow used: 3.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 123.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-006 atm-m3/mole (2.68E-001 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: 4.319E-006 atm-m3/mole (4.376E-001 Pa-m3/mole)
VP: 0.000494 mm Hg (source: MPBPVP)
WS: 32.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.55 (KowWin est)
Log Kaw used: -3.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.517
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9695
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8806 (months )
Biowin4 (Primary Survey Model) : 3.5376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2812
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3192
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): 0.385 Pa (0.00289 mm Hg)
Log Koa (Koawin est ): 7.517
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.79E-006
Octanol/air (Koa) model: 8.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000281
Mackay model : 0.000622
Octanol/air (Koa) model: 0.000645
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.4530 E-12 cm3/molecule-sec
Half-Life = 2.402 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 28.824 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000452 (Junge-Pankow, Mackay avg)
0.000645 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2927 L/kg (MCI method)
Log Koc: 3.466 (MCI method)
Koc : 1214 L/kg (Kow method)
Log Koc: 3.084 (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 = 1.423 (BCF = 26.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6410 days (HL = 4.376 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.492 (BCF = 310.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.493 (BAF = 311.5)
log Kow used: 3.55 (estimated)
Volatilization from Water:
Henry LC: 2.64E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 329.1 hours (13.71 days)
Half-Life from Model Lake : 3714 hours (154.8 days)
Removal In Wastewater Treatment:
Total removal: 14.34 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.02 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.848 57.6 1000
Water 13.4 1.44e+003 1000
Soil 83 2.88e+003 1000
Sediment 2.79 1.3e+004 0
Persistence Time: 1.71e+003 hr