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CAS Number: 83-79-4

SMILES : COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C

CHEM : Rotenone

MOL FOR: C23 H22 O6

MOL WT : 394.43

------------------------------ 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) = 4.31

Log Kow (Exper. database match) = 4.10

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 501.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 213.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.94E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 9.25E-008 (Modified Grain method)

MP (exp database): 176 deg C

BP (exp database): 210-220 @ 0.5 mm Hg deg C

Subcooled liquid VP: 2.56E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.41E-006 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1.045

log Kow used: 4.10 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 0.2 mg/L (20 deg C)

Exper. Ref: AUGUSTIJN-BECKERS,PWM ET AL. (1994)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.013116 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.12E-013 atm-m3/mole (1.13E-008 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.447E-010 atm-m3/mole (3.492E-005 Pa-m3/mole)

VP: 6.94E-010 mm Hg (source: MPBPVP)

WS: 1.04 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 4.10 (exp database)

Log Kaw used: -11.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.439

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3355

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8648 (months )

Biowin4 (Primary Survey Model) : 3.5050 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6583

Biowin6 (MITI Non-Linear Model): 0.3312

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3225

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): 3.41E-006 Pa (2.56E-008 mm Hg)

Log Koa (Koawin est ): 15.439

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.879

Octanol/air (Koa) model: 675

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.969

Mackay model : 0.986

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 328.8113 E-12 cm3/molecule-sec

Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.421 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

0.978 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.611E+005 L/kg (MCI method)

Log Koc: 5.417 (MCI method)

Koc : 3165 L/kg (Kow method)

Log Koc: 3.500 (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 = 1.787 (BCF = 61.25 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0793 days (HL = 0.0833 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.006 (BCF = 101.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.006 (BAF = 101.5)

log Kow used: 4.10 (expkow database)

Volatilization from Water:

Henry LC: 1.12E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.038E+010 hours (4.326E+008 days)

Half-Life from Model Lake : 1.133E+011 hours (4.719E+009 days)

Removal In Wastewater Treatment:

Total removal: 34.83 percent

Total biodegradation: 0.36 percent

Total sludge adsorption: 34.47 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 5.87e-006 0.755 1000

Water 2.89 1.44e+003 1000

Soil 53.6 2.88e+003 1000

Sediment 43.5 1.3e+004 0

Persistence Time: 4.9e+003 hr

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