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CAS Number: 70851-04-6
SMILES : CCCCCCCCCC(=O)OCC(CO)(COCC(CO)(CO)COC(=O)CCCCCC)COC(=O)CCCCCCC
CHEM : Decanoic acid, mixed esters with dipentaerythritol, heptanoic acid an
d octanoic acid
MOL FOR: C35 H66 O10
MOL WT : 646.91
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 7.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 689.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 301.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.02E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 8.02E-019 (Modified Grain method)
Subcooled liquid VP: 7.29E-018 mm Hg (25 deg C, Mod-Grain method)
: 9.72E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.945e-005
log Kow used: 7.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017684 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-015 atm-m3/mole (1.21E-010 Pa-m3/mole)
Group Method: 5.73E-025 atm-m3/mole (5.81E-020 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: 2.635E-016 atm-m3/mole (2.669E-011 Pa-m3/mole)
VP: 6.02E-021 mm Hg (source: MPBPVP)
WS: 1.94E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.74 (KowWin est)
Log Kaw used: -13.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0484
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1322 (weeks )
Biowin4 (Primary Survey Model) : 4.4802 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.7744
Biowin6 (MITI Non-Linear Model): 0.9986
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3340
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): 9.72E-016 Pa (7.29E-018 mm Hg)
Log Koa (Koawin est ): 21.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E+009
Octanol/air (Koa) model: 2.77E+008
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 = 55.3989 E-12 cm3/molecule-sec
Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.317 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 : 6.888E+005 L/kg (MCI method)
Log Koc: 5.838 (MCI method)
Koc : 1.451E+004 L/kg (Kow method)
Log Koc: 4.162 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.087E-002 L/mol-sec
Kb Half-Life at pH 8: 157.691 days
Kb Half-Life at pH 7: 4.317 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.166 (BCF = 1465 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4133 days (HL = 0.003861 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.261 (BCF = 1.822)
Log BAF Arnot-Gobas method (upper trophic) = 0.261 (BAF = 1.823)
log Kow used: 7.74 (estimated)
Volatilization from Water:
Henry LC: 1.19E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.251E+012 hours (5.214E+010 days)
Half-Life from Model Lake : 1.365E+013 hours (5.688E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.00 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.207 4.63 1000
Water 10.1 360 1000
Soil 46.5 720 1000
Sediment 43.2 3.24e+003 0
Persistence Time: 851 hr