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CAS Num: 005793-94-2
SMILES : OC(=O)C(C)OC(=O)C(C)OC(=O)CCCCCCCCCCCCCCCCC
CHEM : Octadecanoic acid, 2-(1-carboxyethoxy)-1-methyl-2-oxoethyl ester, cal
cium salt
MOL FOR: C24 H44 O6
MOL WT : 428.61
------------------------------ 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) = 7.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 473.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 167.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.39E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.85E-007 (Modified Grain method)
Subcooled liquid VP: 1.29E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.72E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0009764
log Kow used: 7.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0039847 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-008 atm-m3/mole (2.59E-003 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: 2.536E-006 atm-m3/mole (2.569E-001 Pa-m3/mole)
VP: 4.39E-009 mm Hg (source: MPBPVP)
WS: 0.000976 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.86 (KowWin est)
Log Kaw used: -5.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.842
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0730
Biowin2 (Non-Linear Model) : 0.9995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1954 (weeks )
Biowin4 (Primary Survey Model) : 4.3419 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9962
Biowin6 (MITI Non-Linear Model): 0.9483
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8943
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): 1.72E-005 Pa (1.29E-007 mm Hg)
Log Koa (Koawin est ): 13.842
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.174
Octanol/air (Koa) model: 17.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.863
Mackay model : 0.933
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5997 E-12 cm3/molecule-sec
Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.014 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.898 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7531 L/kg (MCI method)
Log Koc: 3.877 (MCI method)
Koc : 2.356E+004 L/kg (Kow method)
Log Koc: 4.372 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.113E-001 L/mol-sec
Kb Half-Life at pH 8: 72.064 days
Kb Half-Life at pH 7: 1.973 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5870 days (HL = 0.2588 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.878 (BCF = 7.554)
Log BAF Arnot-Gobas method (upper trophic) = 0.913 (BAF = 8.19)
log Kow used: 7.86 (estimated)
Volatilization from Water:
Henry LC: 2.55E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.754E+004 hours (1981 days)
Half-Life from Model Lake : 5.187E+005 hours (2.161E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.01 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 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 0.499 10 1000
Water 20.5 360 1000
Soil 78 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 572 hr