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CAS Number:
SMILES : CC=C(C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)C)C
CHEM : heliangolide
MOL FOR: C20 H22 O6
MOL WT : 358.39
------------------------------ 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) = 2.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 193.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.76E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 2.34E-007 (Modified Grain method)
Subcooled liquid VP: 1.02E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.37E-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): 20.63
log Kow used: 2.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.891 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Methacrylates
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.88E-011 atm-m3/mole (4.95E-006 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: 4.023E-011 atm-m3/mole (4.076E-006 Pa-m3/mole)
VP: 1.76E-009 mm Hg (source: MPBPVP)
WS: 20.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.84 (KowWin est)
Log Kaw used: -8.700 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4008
Biowin2 (Non-Linear Model) : 0.6161
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4443 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6032 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6099
Biowin6 (MITI Non-Linear Model): 0.1500
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4912
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): 1.36E-005 Pa (1.02E-007 mm Hg)
Log Koa (Koawin est ): 11.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.221
Octanol/air (Koa) model: 0.0851
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.888
Mackay model : 0.946
Octanol/air (Koa) model: 0.872
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 367.0417 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.982 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 179.643753 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 9.186 Min
Fraction sorbed to airborne particulates (phi):
0.917 (Junge-Pankow, Mackay avg)
0.872 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 220.3 L/kg (MCI method)
Log Koc: 2.343 (MCI method)
Koc : 295 L/kg (Kow method)
Log Koc: 2.470 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.790E-005 L/mol-sec
Kb Half-Life at pH 8: 379.308 years
Kb Half-Life at pH 7: 3793.079 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.542 (BCF = 34.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3491 days (HL = 0.04476 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.163 (BCF = 14.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.163 (BAF = 14.55)
log Kow used: 2.84 (estimated)
Volatilization from Water:
Henry LC: 4.88E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.271E+007 hours (9.464E+005 days)
Half-Life from Model Lake : 2.478E+008 hours (1.032E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.54 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.42 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 0.00264 0.126 1000
Water 17.2 900 1000
Soil 82.6 1.8e+003 1000
Sediment 0.22 8.1e+003 0
Persistence Time: 1.3e+003 hr