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CAS Number: 61213-25-0
SMILES : c1ccc(C(F)(F)F)cc1N2C(=O)C(CL)C(CCL)C2
CHEM : Flurochloridone
MOL FOR: C12 H10 CL2 F3 N1 O1
MOL WT : 312.12
------------------------------ 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) = 3.45
Log Kow (Exper. database match) = 3.36
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00219 (Modified Grain method)
MP (exp database): 55.6-79.7 deg C
BP (exp database): 212.5 @ 10 mm Hg deg C
VP (exp database): 3.30E-06 mm Hg (4.40E-004 Pa) at 25 deg C
Subcooled liquid VP: 6.62E-006 mm Hg (25 deg C, exp database VP )
: 0.000883 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.08
log Kow used: 3.36 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 35.1 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.35 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Haloacetamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-007 atm-m3/mole (1.07E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.86E-08 atm-m3/mole (3.91E-003 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: 4.784E-007 atm-m3/mole (4.847E-002 Pa-m3/mole)
VP: 1.64E-005 mm Hg (source: MPBPVP)
WS: 14.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (exp database)
Log Kaw used: -5.802 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.162
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0659
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5959 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1272 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0914
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1580
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): 0.000883 Pa (6.62E-006 mm Hg)
Log Koa (Koawin est ): 9.162
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0034
Octanol/air (Koa) model: 0.000356
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.109
Mackay model : 0.214
Octanol/air (Koa) model: 0.0277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4696 E-12 cm3/molecule-sec
Half-Life = 1.432 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.183 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.162 (Junge-Pankow, Mackay avg)
0.0277 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2792 L/kg (MCI method)
Log Koc: 3.446 (MCI method)
Koc : 545 L/kg (Kow method)
Log Koc: 2.736 (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 = 1.884 (BCF = 76.55 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2444 days (HL = 1.756 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.262 (BCF = 182.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.262 (BAF = 182.7)
log Kow used: 3.36 (expkow database)
Volatilization from Water:
Henry LC: 3.86E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.68E+004 hours (1117 days)
Half-Life from Model Lake : 2.925E+005 hours (1.219E+004 days)
Removal In Wastewater Treatment:
Total removal: 10.22 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.06 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0511 34.4 1000
Water 4.78 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 1.31 3.89e+004 0
Persistence Time: 6.82e+003 hr