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CAS Number: 91052-71-0
SMILES : OCC(O)COC(=O)CC(=O)CCCCCCCCCCCCC
CHEM : 2,3-dihydroxypropyl 3-oxohexadecanoate
MOL FOR: C19 H36 O5
MOL WT : 344.50
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 447.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 168.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.72E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-008 (Modified Grain method)
Subcooled liquid VP: 2.62E-009 mm Hg (25 deg C, Mod-Grain method)
: 3.5E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.811
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.026 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.33E-012 atm-m3/mole (8.44E-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: 6.802E-012 atm-m3/mole (6.892E-007 Pa-m3/mole)
VP: 8.72E-011 mm Hg (source: MPBPVP)
WS: 5.81 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -9.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1904
Biowin2 (Non-Linear Model) : 0.9970
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1739 (weeks )
Biowin4 (Primary Survey Model) : 4.0854 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1620
Biowin6 (MITI Non-Linear Model): 0.9857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7083
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): 3.49E-007 Pa (2.62E-009 mm Hg)
Log Koa (Koawin est ): 13.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.59
Octanol/air (Koa) model: 2.74
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.997
Mackay model : 0.999
Octanol/air (Koa) model: 0.995
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.0043 E-12 cm3/molecule-sec
Half-Life = 0.297 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.565 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.998 (Junge-Pankow, Mackay avg)
0.995 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.27 L/kg (MCI method)
Log Koc: 1.583 (MCI method)
Koc : 163.1 L/kg (Kow method)
Log Koc: 2.212 (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 = 2.032 (BCF = 107.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9318 days (HL = 0.0117 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.819 (BCF = 6.59)
Log BAF Arnot-Gobas method (upper trophic) = 0.819 (BAF = 6.59)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 8.33E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.305E+008 hours (5.436E+006 days)
Half-Life from Model Lake : 1.423E+009 hours (5.93E+007 days)
Removal In Wastewater Treatment:
Total removal: 14.98 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.78 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 0.0566 7.13 1000
Water 23.8 360 1000
Soil 76.1 720 1000
Sediment 0.0813 3.24e+003 0
Persistence Time: 672 hr