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CAS Number: 68130-24-5
SMILES : OCC(COCOCC(COC(=O)CCCCCCC)CO)COC(=O)CCCC
CHEM : Decanoic acid, ester with 2,2'-[oxybis(methylene)]bis[2-(hydroxymethy
l)-1,3-propanediol] octanoate pentanoate
MOL FOR: C22 H42 O8
MOL WT : 434.58
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 490.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 163.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.56E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 6.08E-010 (Modified Grain method)
Subcooled liquid VP: 1.23E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.63E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.625
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56.622 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.69E-014 atm-m3/mole (2.72E-009 Pa-m3/mole)
Group Method: 8.68E-019 atm-m3/mole (8.79E-014 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.605E-012 atm-m3/mole (1.626E-007 Pa-m3/mole)
VP: 4.56E-012 mm Hg (source: MPBPVP)
WS: 1.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -11.959 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.539
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7286
Biowin2 (Non-Linear Model) : 0.9831
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4185 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4562 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1221
Biowin6 (MITI Non-Linear Model): 0.9670
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2204
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): 1.64E-008 Pa (1.23E-010 mm Hg)
Log Koa (Koawin est ): 15.539
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 183
Octanol/air (Koa) model: 849
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.3869 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.125 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.59 L/kg (MCI method)
Log Koc: 1.220 (MCI method)
Koc : 58.89 L/kg (Kow method)
Log Koc: 1.770 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec
Kb Half-Life at pH 8: 117.423 days
Kb Half-Life at pH 7: 3.215 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.031 (BCF = 107.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6780 days (HL = 0.002099 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.589)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.589)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 2.69E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.537E+010 hours (1.891E+009 days)
Half-Life from Model Lake : 4.95E+011 hours (2.062E+010 days)
Removal In Wastewater Treatment:
Total removal: 14.98 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.78 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 0.00713 4.25 1000
Water 26.2 208 1000
Soil 73.8 416 1000
Sediment 0.0614 1.87e+003 0
Persistence Time: 421 hr