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CAS Number: 108-28-1
SMILES : C=C1C=CC(=O)O1
CHEM : Protoanemonin
MOL FOR: C5 H4 O2
MOL WT : 96.09
------------------------------ 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) = -0.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.05 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 61.5 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 45 @ 1.5 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.49e+005
log Kow used: -0.11 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1989)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17177 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.08E-004 atm-m3/mole (3.12E+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: 3.920E-007 atm-m3/mole (3.972E-002 Pa-m3/mole)
VP: 0.462 mm Hg (source: MPBPVP)
WS: 1.49E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.11 (KowWin est)
Log Kaw used: -1.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.790
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8760
Biowin2 (Non-Linear Model) : 0.9967
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1270 (weeks )
Biowin4 (Primary Survey Model) : 3.9381 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7948
Biowin6 (MITI Non-Linear Model): 0.9099
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7138
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 56.1 Pa (0.421 mm Hg)
Log Koa (Koawin est ): 1.790
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-008
Octanol/air (Koa) model: 1.51E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.93E-006
Mackay model : 4.28E-006
Octanol/air (Koa) model: 1.21E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.7000 E-12 cm3/molecule-sec
Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.583 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec
Half-Life = 1.415 Days (at 7E11 mol/cm3)
Half-Life = 33.956 Hrs
Fraction sorbed to airborne particulates (phi):
3.1E-006 (Junge-Pankow, Mackay avg)
1.21E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.39 L/kg (MCI method)
Log Koc: 1.017 (MCI method)
Koc : 6.29 L/kg (Kow method)
Log Koc: 0.799 (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) = -2.1824 days (HL = 0.00657 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.9102)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.9102)
log Kow used: -0.11 (estimated)
Volatilization from Water:
Henry LC: 0.000308 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.864 hours
Half-Life from Model Lake : 113.4 hours (4.726 days)
Removal In Wastewater Treatment:
Total removal: 14.13 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.57 percent
Total to Air: 12.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.25 4.48 1000
Water 48.4 360 1000
Soil 49.3 720 1000
Sediment 0.11 3.24e+003 0
Persistence Time: 179 hr