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CAS Number: 546-43-0
SMILES : C1CC(C)C2=CC3C(=C)C(=O)OC3CC2(C)C1
CHEM : Alantolactone
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.27
Log Kow (Exper. database match) = 3.38
Exper. Ref: SANGSTER (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 343.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00239 (Modified Grain method)
VP (Pa, 25 deg C) : 0.319 (Modified Grain method)
MP (exp database): 76 deg C
BP (exp database): 275 deg C
Subcooled liquid VP: 0.00728 mm Hg (25 deg C, Mod-Grain method)
: 0.971 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 38.39
log Kow used: 3.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.0873 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.19E-004 atm-m3/mole (2.22E+001 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: 1.903E-005 atm-m3/mole (1.928E+000 Pa-m3/mole)
VP: 0.00239 mm Hg (source: MPBPVP)
WS: 38.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.38 (exp database)
Log Kaw used: -2.048 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6272
Biowin2 (Non-Linear Model) : 0.8876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6139 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5881 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5680
Biowin6 (MITI Non-Linear Model): 0.3421
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0677
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): 0.971 Pa (0.00728 mm Hg)
Log Koa (Koawin est ): 5.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-006
Octanol/air (Koa) model: 6.58E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000112
Mackay model : 0.000247
Octanol/air (Koa) model: 5.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.7956 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.090 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000179 (Junge-Pankow, Mackay avg)
5.26E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3012 L/kg (MCI method)
Log Koc: 3.479 (MCI method)
Koc : 535.9 L/kg (Kow method)
Log Koc: 2.729 (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 = 1.897 (BCF = 78.91 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2957 days (HL = 0.5061 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.062 (BAF = 115.3)
log Kow used: 3.38 (expkow database)
Volatilization from Water:
Henry LC: 0.000219 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.63 hours
Half-Life from Model Lake : 189.2 hours (7.885 days)
Removal In Wastewater Treatment:
Total removal: 18.69 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.93 percent
Total to Air: 8.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0912 1.3 1000
Water 11.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 2.03 8.1e+003 0
Persistence Time: 964 hr