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CAS Number: 7704-72-5
SMILES : C(=CC(=O)O(K))C(=O)O(K)
CHEM :
MOL FOR: C4 H2 O4 K2
MOL WT : 192.25
------------------------------ 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) = -5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 156.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.16E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 9.55E-006 (Modified Grain method)
Subcooled liquid VP: 1.57E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000209 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.0237e+005 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 : Incomplete
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: 1.811E-014 atm-m3/mole (1.835E-009 Pa-m3/mole)
VP: 7.16E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8377
Biowin2 (Non-Linear Model) : 0.9338
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4514 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7415
Biowin6 (MITI Non-Linear Model): 0.8177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0626
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): 0.000209 Pa (1.57E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0143
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.341
Mackay model : 0.534
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9090 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 7.8400 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.548 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.364 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.438 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.33 L/kg (MCI method)
Log Koc: 0.865 (MCI method)
Koc : 0.001879 L/kg (Kow method)
Log Koc: -2.726 (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) = -1.6910 days (HL = 0.02037 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.013 (BCF = 1.029)
Log BAF Arnot-Gobas method (upper trophic) = 0.013 (BAF = 1.029)
log Kow used: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 1.81E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 4.482E+010 hours (1.868E+009 days)
Half-Life from Model Lake : 4.89E+011 hours (2.037E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 9.87e-007 33.2 1000
Water 29.3 208 1000
Soil 70.7 416 1000
Sediment 0.0587 1.87e+003 0
Persistence Time: 409 hr