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CAS Number: 68441-68-9
SMILES : CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)(CO)CO
CHEM : Decanoic acid, mixed esters with octanoic acid and pentaerythritol
MOL FOR: C23 H44 O6
MOL WT : 416.60
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-009 (Modified Grain method)
Subcooled liquid VP: 2.55E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.41E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.01436
log Kow used: 6.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21711 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.15E-011 atm-m3/mole (9.28E-006 Pa-m3/mole)
Group Method: 3.30E-015 atm-m3/mole (3.34E-010 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: 3.970E-010 atm-m3/mole (4.023E-005 Pa-m3/mole)
VP: 1.04E-011 mm Hg (source: MPBPVP)
WS: 0.0144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.12 (KowWin est)
Log Kaw used: -8.427 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.547
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2480
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2635 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3482 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.4404
Biowin6 (MITI Non-Linear Model): 0.9962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7843
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): 3.4E-008 Pa (2.55E-010 mm Hg)
Log Koa (Koawin est ): 14.547
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 88.2
Octanol/air (Koa) model: 86.5
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 = 29.4729 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.355 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 : 483.1 L/kg (MCI method)
Log Koc: 2.684 (MCI method)
Koc : 2271 L/kg (Kow method)
Log Koc: 3.356 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.015E-002 L/mol-sec
Kb Half-Life at pH 8: 266.102 days
Kb Half-Life at pH 7: 7.285 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.330 (BCF = 213.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6735 days (HL = 0.02121 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.006 (BCF = 10.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.006 (BAF = 10.14)
log Kow used: 6.12 (estimated)
Volatilization from Water:
Henry LC: 9.15E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.306E+007 hours (5.442E+005 days)
Half-Life from Model Lake : 1.425E+008 hours (5.936E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.60 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.83 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 0.791 8.71 1000
Water 24.1 208 1000
Soil 74.8 416 1000
Sediment 0.321 1.87e+003 0
Persistence Time: 333 hr