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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:


Vinyl/Allyl Ketones

Vinyl/Allyl Esters


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

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