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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

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