This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 91052-73-2
SMILES : OCC(O)COC(=O)CC(=O)CCCCCCCCCCC
CHEM : 3-Oxotetradecanoic acid glyceride
MOL FOR: C17 H32 O5
MOL WT : 316.44
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 424.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 158.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.88E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.84E-008 (Modified Grain method)
Subcooled liquid VP: 1.37E-008 mm Hg (25 deg C, Mod-Grain method)
: 1.83E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.94
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 566.72 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.73E-012 atm-m3/mole (4.79E-007 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.154E-012 atm-m3/mole (4.209E-007 Pa-m3/mole)
VP: 5.88E-010 mm Hg (source: MPBPVP)
WS: 58.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -9.714 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.314
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2038
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2359 (weeks )
Biowin4 (Primary Survey Model) : 4.1259 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1466
Biowin6 (MITI Non-Linear Model): 0.9850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6563
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): 1.83E-006 Pa (1.37E-008 mm Hg)
Log Koa (Koawin est ): 12.314
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64
Octanol/air (Koa) model: 0.506
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.983
Mackay model : 0.992
Octanol/air (Koa) model: 0.976
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.1782 E-12 cm3/molecule-sec
Half-Life = 0.322 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.869 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.988 (Junge-Pankow, Mackay avg)
0.976 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.52 L/kg (MCI method)
Log Koc: 1.062 (MCI method)
Koc : 46.81 L/kg (Kow method)
Log Koc: 1.670 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.388E-001 L/mol-sec
Kb Half-Life at pH 8: 14.890 days
Kb Half-Life at pH 7: 148.896 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.384 (BCF = 24.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2101 days (HL = 0.006165 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.839)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.839)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 4.73E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.202E+008 hours (9.175E+006 days)
Half-Life from Model Lake : 2.402E+009 hours (1.001E+008 days)
Removal In Wastewater Treatment:
Total removal: 3.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 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 0.0073 7.74 1000
Water 29.9 360 1000
Soil 70.1 720 1000
Sediment 0.0691 3.24e+003 0
Persistence Time: 643 hr