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CAS Number: 6754-13-8


CHEM : Helenalin

MOL FOR: C15 H18 O4

MOL WT : 262.31

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 0.19

Log Kow (Exper. database match) = 0.36

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

Log Kow (Exper. database match) = 0.87

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

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

Boiling Pt (deg C): 410.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 151.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.16E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.21E-007 (Modified Grain method)

MP (exp database): 167-168 deg C

Subcooled liquid VP: 9.19E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.23E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 1.181e+004

log Kow used: 0.87 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 154.65 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

a-,b-Ketone alcohol

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

Bond Method : 1.38E-012 atm-m3/mole (1.40E-007 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: 9.235E-014 atm-m3/mole (9.357E-009 Pa-m3/mole)

VP: 3.16E-009 mm Hg (source: MPBPVP)

WS: 1.18E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.87 (exp database)

Log Kaw used: -10.249 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.119

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7785

Biowin2 (Non-Linear Model) : 0.9093

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6851 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6520 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7295

Biowin6 (MITI Non-Linear Model): 0.3493

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0386

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): 1.23E-005 Pa (9.19E-008 mm Hg)

Log Koa (Koawin est ): 11.119

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

Mackay model : 0.245

Octanol/air (Koa) model: 0.0323

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.898

Mackay model : 0.951

Octanol/air (Koa) model: 0.721

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.3472 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.094 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec

Half-Life = 0.504 Days (at 7E11 mol/cm3)

Half-Life = 12.090 Hrs

Fraction sorbed to airborne particulates (phi):

0.925 (Junge-Pankow, Mackay avg)

0.721 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 30.15 L/kg (MCI method)

Log Koc: 1.479 (MCI method)

Koc : 13.33 L/kg (Kow method)

Log Koc: 1.125 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5504 days (HL = 0.02816 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.114 (BCF = 1.299)

Log BAF Arnot-Gobas method (upper trophic) = 0.114 (BAF = 1.299)

log Kow used: 0.87 (expkow database)

Volatilization from Water:

Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.871E+008 hours (2.863E+007 days)

Half-Life from Model Lake : 7.496E+009 hours (3.123E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 0.000234 1.85 1000

Water 25.6 900 1000

Soil 74.3 1.8e+003 1000

Sediment 0.0854 8.1e+003 0

Persistence Time: 1.35e+003 hr

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