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CAS Number: 73398-61-5
SMILES : CCCCCCCCCC(=O)OCC(O)COC(O)CCCCCCC
CHEM : Glycerides, mixed decanoyl and octanoyl
MOL FOR: C21 H42 O5
MOL WT : 374.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 449.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 169.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.48E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 9.97E-009 (Modified Grain method)
Subcooled liquid VP: 2.3E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.06E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1344
log Kow used: 5.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.8342 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-010 atm-m3/mole (3.44E-005 Pa-m3/mole)
Group Method: 6.74E-013 atm-m3/mole (6.83E-008 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: 2.743E-010 atm-m3/mole (2.779E-005 Pa-m3/mole)
VP: 7.48E-011 mm Hg (source: MPBPVP)
WS: 0.134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.29 (KowWin est)
Log Kaw used: -7.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.148
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9304
Biowin2 (Non-Linear Model) : 0.9861
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4196 (days-weeks )
Biowin4 (Primary Survey Model) : 4.3236 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9554
Biowin6 (MITI Non-Linear Model): 0.9411
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3057
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): 3.07E-007 Pa (2.3E-009 mm Hg)
Log Koa (Koawin est ): 13.148
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78
Octanol/air (Koa) model: 3.45
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.996
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.8757 E-12 cm3/molecule-sec
Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.444 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.996 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.9 L/kg (MCI method)
Log Koc: 2.362 (MCI method)
Koc : 744.9 L/kg (Kow method)
Log Koc: 2.872 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec
Kb Half-Life at pH 8: 281.632 days
Kb Half-Life at pH 7: 7.711 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.780 (BCF = 60.32 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2168 days (HL = 0.0607 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.411 (BCF = 25.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.411 (BAF = 25.77)
log Kow used: 5.29 (estimated)
Volatilization from Water:
Henry LC: 3.39E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.343E+006 hours (1.393E+005 days)
Half-Life from Model Lake : 3.646E+007 hours (1.519E+006 days)
Removal In Wastewater Treatment:
Total removal: 84.99 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 84.26 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 0.37 2.89 1000
Water 26.4 208 1000
Soil 73 416 1000
Sediment 0.222 1.87e+003 0
Persistence Time: 304 hr