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CAS Number: 77501-63-4
SMILES : CLc1cc(C(F)(F)F)ccc1Oc2cc(C(=O)OC(C)C(=O)OCC)c(N(=O)(=O))cc2
CHEM : Lactofen
MOL FOR: C19 H15 CL1 F3 N1 O7
MOL WT : 461.78
------------------------------ 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) = 4.92
Log Kow (Exper. database match) = 4.81
Exper. Ref: NANDIHALLI,UB ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 458.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 177.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.96E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.62E-005 (Modified Grain method)
MP (exp database): 45 deg C
VP (exp database): 7.00E-08 mm Hg (9.33E-006 Pa) at 20 deg C
Subcooled liquid VP: 1.1E-007 mm Hg (20 deg C, exp database VP )
: 1.47E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0399
log Kow used: 4.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.1 mg/L ( deg C)
Exper. Ref: REDDY,KN ET AL (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.021883 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.73E-010 atm-m3/mole (5.81E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.72E-07 atm-m3/mole (4.78E-002 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: 2.985E-006 atm-m3/mole (3.024E-001 Pa-m3/mole)
VP: 1.96E-007 mm Hg (source: MPBPVP)
WS: 0.0399 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (exp database)
Log Kaw used: -4.715 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.525
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0001
Biowin2 (Non-Linear Model) : 0.0344
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5118 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1684 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1406
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1301
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): 1.47E-005 Pa (1.1E-007 mm Hg)
Log Koa (Koawin est ): 9.525
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.205
Octanol/air (Koa) model: 0.000822
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.881
Mackay model : 0.942
Octanol/air (Koa) model: 0.0617
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.2063 E-12 cm3/molecule-sec
Half-Life = 3.336 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.031 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.912 (Junge-Pankow, Mackay avg)
0.0617 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.303E+004 L/kg (MCI method)
Log Koc: 4.362 (MCI method)
Koc : 5364 L/kg (Kow method)
Log Koc: 3.729 (Kow method)
Experimental Log Koc: 4 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.147E-001 L/mol-sec
Kb Half-Life at pH 8: 37.367 days
Kb Half-Life at pH 7: 1.023 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.841 (BCF = 692.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7719 days (HL = 0.1691 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.853 (BCF = 71.28)
Log BAF Arnot-Gobas method (upper trophic) = 1.853 (BAF = 71.28)
log Kow used: 4.81 (expkow database)
Volatilization from Water:
Henry LC: 4.72E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2668 hours (111.2 days)
Half-Life from Model Lake : 2.928E+004 hours (1220 days)
Removal In Wastewater Treatment:
Total removal: 70.79 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.15 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 80.1 1000
Water 4.37 4.32e+003 1000
Soil 83.4 8.64e+003 1000
Sediment 12 3.89e+004 0
Persistence Time: 6.34e+003 hr