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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