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CAS Number: 6754-13-8
SMILES : CC2CC1OC(=O)C(=C)C1C(O)C3(C)C2C=CC3(=O)
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:
Acrylates
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