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CAS Number: 120068-37-3
SMILES : CLc1cc(C(F)(F)F)cc(CL)c1n2c(N)c(S(=O)C(F)(F)F)c(C(#N))n2
CHEM : Fipronil
MOL FOR: C12 H4 CL2 F6 N4 O1 S1
MOL WT : 437.15
------------------------------ 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) = 6.64
Log Kow (Exper. database match) = 4.00
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 481.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.92 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-007 (Modified Grain method)
MP (exp database): 200.5 deg C
VP (exp database): 2.78E-09 mm Hg (3.71E-007 Pa) at 25 deg C
Subcooled liquid VP: 1.51E-007 mm Hg (25 deg C, exp database VP )
: 2.02E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3743
log Kow used: 4.00 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 78.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-018 atm-m3/mole (3.21E-013 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 8.42E-10 atm-m3/mole (8.53E-005 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: 1.737E-009 atm-m3/mole (1.760E-004 Pa-m3/mole)
VP: 1.13E-009 mm Hg (source: MPBPVP)
WS: 0.374 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.00 (exp database)
Log Kaw used: -7.463 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.7930
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.5767 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.1640 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5414
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4371
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): 2.01E-005 Pa (1.51E-007 mm Hg)
Log Koa (Koawin est ): 11.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.149
Octanol/air (Koa) model: 0.0713
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.843
Mackay model : 0.923
Octanol/air (Koa) model: 0.851
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.0919 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.336 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.883 (Junge-Pankow, Mackay avg)
0.851 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5923 L/kg (MCI method)
Log Koc: 3.773 (MCI method)
Koc : 1.004E+004 L/kg (Kow method)
Log Koc: 4.002 (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 = 2.306 (BCF = 202.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5762 days (HL = 3.769 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.317 (BCF = 207.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.317 (BAF = 207.6)
log Kow used: 4.00 (expkow database)
Volatilization from Water:
Henry LC: 8.42E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.454E+006 hours (6.058E+004 days)
Half-Life from Model Lake : 1.586E+007 hours (6.608E+005 days)
Removal In Wastewater Treatment:
Total removal: 30.06 percent
Total biodegradation: 0.32 percent
Total sludge adsorption: 29.74 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 0.0107 2.67 1000
Water 4.86 4.32e+003 1000
Soil 92 8.64e+003 1000
Sediment 3.17 3.89e+004 0
Persistence Time: 6.24e+003 hr