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CAS Num: 007492-55-9
SMILES : [Ca](OC(=O)C=CC=CC)OC(=O)C=CC=CC
CHEM : 2,4-Hexadienoic acid, calcium salt, (E,E)-
MOL FOR: C12 H14 O4 Ca1
MOL WT : 262.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 396.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000283 (Modified Grain method)
Subcooled liquid VP: 9.91E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00132 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 725.6
log Kow used: 1.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1820.5 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: 1.008E-009 atm-m3/mole (1.022E-004 Pa-m3/mole)
VP: 2.12E-006 mm Hg (source: MPBPVP)
WS: 726 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) : 0.8395
Biowin2 (Non-Linear Model) : 0.9513
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2162 (weeks )
Biowin4 (Primary Survey Model) : 4.0074 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0179
Biowin6 (MITI Non-Linear Model): 0.0083
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5467
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): 0.00132 Pa (9.91E-006 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00227
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0758
Mackay model : 0.154
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 99.6720 E-12 cm3/molecule-sec
Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.288 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 10.530000 E-17 cm3/molecule-sec
Half-Life = 0.109 Days (at 7E11 mol/cm3)
Half-Life = 2.612 Hrs
Fraction sorbed to airborne particulates (phi):
0.115 (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 : 46.36 L/kg (MCI method)
Log Koc: 1.666 (MCI method)
Koc : 25.2 L/kg (Kow method)
Log Koc: 1.401 (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 = 0.783 (BCF = 6.067 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3407 days (HL = 0.4564 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.751)
Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.751)
log Kow used: 1.69 (estimated)
Volatilization from Water:
Henry LC: 1.01E-009 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 9.403E+005 hours (3.918E+004 days)
Half-Life from Model Lake : 1.026E+007 hours (4.274E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.04 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.95 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 0.0182 1.3 1000
Water 23.3 360 1000
Soil 76.6 720 1000
Sediment 0.0874 3.24e+003 0
Persistence Time: 658 hr