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CAS Number: 91052-72-1

SMILES : OCC(O)COC(=O)CC(=O)CCC

CHEM : 2,3-dihydroxypropyl 3-oxohexanoate

MOL FOR: C9 H16 O5

MOL WT : 204.22

------------------------------ 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) = -1.33

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

Boiling Pt (deg C): 331.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 98.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.76E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000234 (Modified Grain method)

Subcooled liquid VP: 9.06E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00121 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 5.654e+005

log Kow used: -1.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.90E-013 atm-m3/mole (4.96E-008 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: 8.365E-013 atm-m3/mole (8.475E-008 Pa-m3/mole)

VP: 1.76E-006 mm Hg (source: MPBPVP)

WS: 5.65E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.33 (KowWin est)

Log Kaw used: -10.698 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.368

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1488

Biowin2 (Non-Linear Model) : 0.9975

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1855 (weeks )

Biowin4 (Primary Survey Model) : 4.0187 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0851

Biowin6 (MITI Non-Linear Model): 0.9817

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7661

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): 0.00121 Pa (9.06E-006 mm Hg)

Log Koa (Koawin est ): 9.368

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

Mackay model : 0.00248

Octanol/air (Koa) model: 0.000573

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0823

Mackay model : 0.166

Octanol/air (Koa) model: 0.0438

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.3002 E-12 cm3/molecule-sec

Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.026 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.124 (Junge-Pankow, Mackay avg)

0.0438 (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 : 0.3137 L/kg (Kow method)

Log Koc: -0.503 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -3.3574 days (HL = 0.0004391 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8939)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8939)

log Kow used: -1.33 (estimated)

Volatilization from Water:

Henry LC: 4.9E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.708E+009 hours (7.115E+007 days)

Half-Life from Model Lake : 1.863E+010 hours (7.761E+008 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 1.14e-005 12.1 1000

Water 30.6 360 1000

Soil 69.4 720 1000

Sediment 0.0688 3.24e+003 0

Persistence Time: 640 hr

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