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CAS Number: 99-32-1
SMILES : OC(=O)C1=CC(=O)C=C(C(=O)O)O1
CHEM : Chelidonic acid
MOL FOR: C7 H4 O6
MOL WT : 184.11
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 382.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 157.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.57E-006 (Modified Grain method)
MP (exp database): 262 deg C
Subcooled liquid VP: 2.23E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00297 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7111
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.43e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-015 atm-m3/mole (3.75E-010 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: 1.935E-012 atm-m3/mole (1.961E-007 Pa-m3/mole)
VP: 5.68E-008 mm Hg (source: MPBPVP)
WS: 7.11E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -12.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4647
Biowin2 (Non-Linear Model) : 0.0996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4904 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3213 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6583
Biowin6 (MITI Non-Linear Model): 0.5654
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4134
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): 0.00297 Pa (2.23E-005 mm Hg)
Log Koa (Koawin est ): 14.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00101
Octanol/air (Koa) model: 49
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0352
Mackay model : 0.0747
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3305 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.748 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
0.0549 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 12 L/kg (Kow method)
Log Koc: 1.079 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7993 days (HL = 0.1587 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.553 (BCF = 3.573)
Log BAF Arnot-Gobas method (upper trophic) = 0.553 (BAF = 3.573)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 3.7E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.147E+011 hours (8.946E+009 days)
Half-Life from Model Lake : 2.342E+012 hours (9.76E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 2.16e-007 10 1000
Water 28.1 208 1000
Soil 71.8 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 414 hr