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CAS Number: 67701-30-8
SMILES : O=C(CC(C(OC(=O)CC=CCC=CCCCCCCC)O)O)O
CHEM : Glycerides, C16-18 and C18-unsatd.
MOL FOR: C18 H30 O6
MOL WT : 342.44
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.03E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 5.38E-010 (Modified Grain method)
Subcooled liquid VP: 2.43E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.25E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 21.22
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1182.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.12E-014 atm-m3/mole (7.22E-009 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: 8.557E-014 atm-m3/mole (8.671E-009 Pa-m3/mole)
VP: 4.03E-012 mm Hg (source: MPBPVP)
WS: 21.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -11.536 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2573
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.5655 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4962 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9091
Biowin6 (MITI Non-Linear Model): 0.8837
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6711
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): 3.24E-008 Pa (2.43E-010 mm Hg)
Log Koa (Koawin est ): 14.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 92.6
Octanol/air (Koa) model: 212
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 = 147.4376 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 162.6376 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.871 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.789 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
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 : 10.49 L/kg (MCI method)
Log Koc: 1.021 (MCI method)
Koc : 14.06 L/kg (Kow method)
Log Koc: 1.148 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.513E+000 L/mol-sec
Kb Half-Life at pH 8: 1.777 days
Kb Half-Life at pH 7: 17.774 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3629 days (HL = 0.04336 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.246 (BCF = 17.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.246 (BAF = 17.62)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 7.12E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.522E+010 hours (6.34E+008 days)
Half-Life from Model Lake : 1.66E+011 hours (6.917E+009 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.0101 0.658 1000
Water 28.7 208 1000
Soil 71.3 416 1000
Sediment 0.0609 1.87e+003 0
Persistence Time: 394 hr