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CAS Number: 71-48-7
SMILES : [Co](OC(=O)C)OC(=O)C
CHEM : Acetic acid, cobalt(2+) salt
MOL FOR: C4 H6 O4 Co1
MOL WT : 177.02
------------------------------ 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) = -0.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.79E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00239 (Modified Grain method)
MP (exp database): 255 deg C
Subcooled liquid VP: 0.00577 mm Hg (25 deg C, Mod-Grain method)
: 0.769 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.772e+005
log Kow used: -0.58 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.66e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 4e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996); cold water
Water Sol (Exper. database match) = 2.87e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 3.03e+005 mg/L ( deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
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: 2.353E-011 atm-m3/mole (2.384E-006 Pa-m3/mole)
VP: 1.79E-005 mm Hg (source: MPBPVP)
WS: 1.77E+005 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) : 0.6633
Biowin2 (Non-Linear Model) : 0.6213
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8080 (weeks )
Biowin4 (Primary Survey Model) : 3.5923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1863
Biowin6 (MITI Non-Linear Model): 0.0727
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 0.769 Pa (0.00577 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.9E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000141
Mackay model : 0.000312
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0843 E-12 cm3/molecule-sec
Half-Life = 126.850 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000226 (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 : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 1.399 L/kg (Kow method)
Log Koc: 0.146 (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) = -1.6783 days (HL = 0.02098 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9059)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9059)
log Kow used: -0.58 (estimated)
Volatilization from Water:
Henry LC: 2.35E-011 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.311E+007 hours (1.379E+006 days)
Half-Life from Model Lake : 3.612E+008 hours (1.505E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.85 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 0.000574 3.04e+003 1000
Water 37.7 360 1000
Soil 62.2 720 1000
Sediment 0.0706 3.24e+003 0
Persistence Time: 587 hr