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CAS Number: 584-79-2
SMILES : O=C(OC(C(=C(C1(=O))CC=C)C)C1)C(C2(C)C)C2C=C(C)C
CHEM : Allethrin
MOL FOR: C19 H26 O3
MOL WT : 302.42
------------------------------ 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) = 5.52
Log Kow (Exper. database match) = 4.78
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 374.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.53E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0047 (Modified Grain method)
MP (exp database): -40 deg C
BP (exp database): 163-170 @ 0.15 mm Hg deg C
VP (exp database): 3.30E+05 mm Hg (4.40E+007 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9838
log Kow used: 4.78 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.6 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29985 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Ketones
Vinyl/Allyl Esters
Pyrethroids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.12E-007 atm-m3/mole (6.20E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.04E-07 atm-m3/mole (1.05E-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: 1.428E-005 atm-m3/mole (1.447E+000 Pa-m3/mole)
VP: 3.53E-005 mm Hg (source: MPBPVP)
WS: 0.984 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (exp database)
Log Kaw used: -5.371 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.151
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6007
Biowin2 (Non-Linear Model) : 0.6497
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4365 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4647 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4748
Biowin6 (MITI Non-Linear Model): 0.1153
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3858
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): 4.4E+007 Pa (3.3E+005 mm Hg)
Log Koa (Koawin est ): 10.151
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.82E-014
Octanol/air (Koa) model: 0.00348
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.46E-012
Mackay model : 5.45E-012
Octanol/air (Koa) model: 0.218
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 222.2525 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.578 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 92.259369 E-17 cm3/molecule-sec
Half-Life = 0.012 Days (at 7E11 mol/cm3)
Half-Life = 17.887 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.96E-012 (Junge-Pankow, Mackay avg)
0.218 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3082 L/kg (MCI method)
Log Koc: 3.489 (MCI method)
Koc : 5001 L/kg (Kow method)
Log Koc: 3.699 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.024E-003 L/mol-sec
Kb Half-Life at pH 8: 2.434 years
Kb Half-Life at pH 7: 24.338 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.562 (BCF = 36.45 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3033 days (HL = 0.4974 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.307 (BCF = 202.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.307 (BAF = 202.9)
log Kow used: 4.78 (expkow database)
Volatilization from Water:
Henry LC: 1.04E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 9792 hours (408 days)
Half-Life from Model Lake : 1.07E+005 hours (4457 days)
Removal In Wastewater Treatment:
Total removal: 69.53 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.91 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 0.0104 0.237 1000
Water 17.3 900 1000
Soil 79.6 1.8e+003 1000
Sediment 3.05 8.1e+003 0
Persistence Time: 1.08e+003 hr