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CAS Number: 96489-71-3
SMILES : c1cc(C(C)(C)C)ccc1CSC2=C(CL)C(=O)N(C(C)(C)C)N=C2
CHEM : Pyridaben
MOL FOR: C19 H25 CL1 N2 O1 S1
MOL WT : 364.94
------------------------------ 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) = 5.47
Log Kow (Exper. database match) = 6.37
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 464.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.93E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 3.91E-006 (Modified Grain method)
MP (exp database): 111.5 deg C
VP (exp database): 1.18E-06 mm Hg (1.57E-004 Pa) at 20 deg C
Subcooled liquid VP: 8.46E-006 mm Hg (20 deg C, exp database VP )
: 0.00113 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.01826
log Kow used: 6.37 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.012 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.46398 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Hydrazines
Vinyl/Allyl Halides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-010 atm-m3/mole (2.29E-005 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.72E-05 atm-m3/mole (4.78E+000 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: 7.705E-007 atm-m3/mole (7.807E-002 Pa-m3/mole)
VP: 2.93E-008 mm Hg (source: MPBPVP)
WS: 0.0183 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.37 (exp database)
Log Kaw used: -2.715 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.085
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0946
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7953 (months )
Biowin4 (Primary Survey Model) : 2.9137 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2451
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6741
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): 0.00113 Pa (8.46E-006 mm Hg)
Log Koa (Koawin est ): 9.085
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00266
Octanol/air (Koa) model: 0.000299
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0876
Mackay model : 0.175
Octanol/air (Koa) model: 0.0233
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8263 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.144 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec
Half-Life = 7.045 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.132 (Junge-Pankow, Mackay avg)
0.0233 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.238E+005 L/kg (MCI method)
Log Koc: 5.093 (MCI method)
Koc : 2.648E+004 L/kg (Kow method)
Log Koc: 4.423 (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 = 3.870 (BCF = 7412 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0333 days (HL = 10.8 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.425 (BCF = 2663)
Log BAF Arnot-Gobas method (upper trophic) = 4.450 (BAF = 2.819e+004)
log Kow used: 6.37 (expkow database)
Volatilization from Water:
Henry LC: 4.72E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 25.65 hours (1.069 days)
Half-Life from Model Lake : 440 hours (18.33 days)
Removal In Wastewater Treatment:
Total removal: 93.23 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.43 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.101 6.06 1000
Water 5.24 1.44e+003 1000
Soil 54.9 2.88e+003 1000
Sediment 39.8 1.3e+004 0
Persistence Time: 2.74e+003 hr