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CAS Number: 85536-06-7
SMILES : CCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COC(=O)CCCCCCC
CHEM : Glycerides, C8-18
MOL FOR: C27 H50 O6
MOL WT : 470.70
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 9.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 470.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0669 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.91 (Mean VP of Antoine & Grain methods)
MP (exp database): 10 deg C
BP (exp database): 233 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.524e-005
log Kow used: 9.20 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 0.4 mg/L (37 deg C)
Exper. Ref: FUNASAKI,N ET AL. (1976)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.6091e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-007 atm-m3/mole (2.91E-002 Pa-m3/mole)
Group Method: 2.56E-008 atm-m3/mole (2.60E-003 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: 2.719E+003 atm-m3/mole (2.755E+008 Pa-m3/mole)
VP: 0.0669 mm Hg (source: MPBPVP)
WS: 1.52E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.20 (KowWin est)
Log Kaw used: -4.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.131
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.3713
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4746 (days-weeks )
Biowin4 (Primary Survey Model) : 4.6627 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2819
Biowin6 (MITI Non-Linear Model): 0.9920
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5137
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): 8.44 Pa (0.0633 mm Hg)
Log Koa (Koawin est ): 14.131
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.55E-007
Octanol/air (Koa) model: 33.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.28E-005
Mackay model : 2.84E-005
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3456 E-12 cm3/molecule-sec
Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.06E-005 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.297E+006 L/kg (MCI method)
Log Koc: 6.361 (MCI method)
Koc : 7.633E+005 L/kg (Kow method)
Log Koc: 5.883 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec
Kb Half-Life at pH 8: 25.063 days
Kb Half-Life at pH 7: 250.627 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.448 (BCF = 280.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0671 days (HL = 0.08569 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.000 (BCF = 0.9996)
Log BAF Arnot-Gobas method (upper trophic) = 0.001 (BAF = 1.001)
log Kow used: 9.20 (estimated)
Volatilization from Water:
Henry LC: 2.56E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.962E+004 hours (2068 days)
Half-Life from Model Lake : 5.415E+005 hours (2.256E+004 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.424 8.46 1000
Water 18.8 208 1000
Soil 71.3 416 1000
Sediment 9.46 1.87e+003 0
Persistence Time: 412 hr