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CAS Number: 91052-70-9


CHEM : 2,3-dihydroxypropyl 3-oxododecanoate

MOL FOR: C15 H28 O5

MOL WT : 288.39

------------------------------ 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) = 1.62

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 401.40 (Adapted Stein & Brown method)

Melting Pt (deg C): 141.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.64E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 6.19E-007 (Modified Grain method)

Subcooled liquid VP: 7.07E-008 mm Hg (25 deg C, Mod-Grain method)

: 9.42E-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): 593.1

log Kow used: 1.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6124.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.68E-012 atm-m3/mole (2.72E-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: 2.969E-012 atm-m3/mole (3.008E-007 Pa-m3/mole)

VP: 4.64E-009 mm Hg (source: MPBPVP)

WS: 593 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.62 (KowWin est)

Log Kaw used: -9.960 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.580

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2172

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2979 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1664 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1313

Biowin6 (MITI Non-Linear Model): 0.9842

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6043

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): 9.43E-006 Pa (7.07E-008 mm Hg)

Log Koa (Koawin est ): 11.580

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.318

Octanol/air (Koa) model: 0.0933

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.92

Mackay model : 0.962

Octanol/air (Koa) model: 0.882

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.3521 E-12 cm3/molecule-sec

Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.229 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.941 (Junge-Pankow, Mackay avg)

0.882 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 13.44 L/kg (Kow method)

Log Koc: 1.128 (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 = 0.736 (BCF = 5.443 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4884 days (HL = 0.003248 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.210 (BCF = 1.623)

Log BAF Arnot-Gobas method (upper trophic) = 0.210 (BAF = 1.623)

log Kow used: 1.62 (estimated)

Volatilization from Water:

Henry LC: 2.68E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.71E+008 hours (1.546E+007 days)

Half-Life from Model Lake : 4.047E+009 hours (1.686E+008 days)

Removal In Wastewater Treatment:

Total removal: 2.01 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 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 0.00128 8.46 1000

Water 28.1 208 1000

Soil 71.8 416 1000

Sediment 0.0592 1.87e+003 0

Persistence Time: 414 hr

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