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CAS Number: 6061-93-4
SMILES : CC(=C(CC(=O)O)C(=O)O)C(=O)O
CHEM :
MOL FOR: C7 H8 O6
MOL WT : 188.14
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 393.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.77E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.37E-005 (Modified Grain method)
Subcooled liquid VP: 1.21E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00161 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.644e+004
log Kow used: 0.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.47E-017 atm-m3/mole (2.50E-012 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: 2.092E-012 atm-m3/mole (2.120E-007 Pa-m3/mole)
VP: 4.77E-007 mm Hg (source: MPBPVP)
WS: 5.64E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.40 (KowWin est)
Log Kaw used: -14.996 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.396
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8760
Biowin2 (Non-Linear Model) : 0.9061
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.8772 (days )
Biowin4 (Primary Survey Model) : 4.7330 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7457
Biowin6 (MITI Non-Linear Model): 0.7205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3428
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): 0.00161 Pa (1.21E-005 mm Hg)
Log Koa (Koawin est ): 15.396
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00186
Octanol/air (Koa) model: 611
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0629
Mackay model : 0.129
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8715 E-12 cm3/molecule-sec
Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.087 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0962 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 106.8 L/kg (MCI method)
Log Koc: 2.029 (MCI method)
Koc : 2.382 L/kg (Kow method)
Log Koc: 0.377 (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) = -0.4854 days (HL = 0.327 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.058 (BCF = 1.144)
Log BAF Arnot-Gobas method (upper trophic) = 0.058 (BAF = 1.144)
log Kow used: 0.40 (estimated)
Volatilization from Water:
Henry LC: 2.47E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.251E+013 hours (1.355E+012 days)
Half-Life from Model Lake : 3.547E+014 hours (1.478E+013 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 2.83e-009 3.02 1000
Water 21.7 55.9 1000
Soil 78.2 112 1000
Sediment 0.0597 503 0
Persistence Time: 129 hr