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CAS Num: 021188-60-3

SMILES : O=C(OC(CC(=O)OC)CCC)C

CHEM : Hexanoic acid, 3-hydroxy-, methyl ester, acetate

MOL FOR: C9 H16 O4

MOL WT : 188.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.80

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

Boiling Pt (deg C): 195.03 (Adapted Stein & Brown method)

Melting Pt (deg C): -71.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.462 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 61.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1443

log Kow used: 1.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3732.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.30E-006 atm-m3/mole (1.31E-001 Pa-m3/mole)

Group Method: 2.87E-007 atm-m3/mole (2.91E-002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.930E-005 atm-m3/mole (8.035E+000 Pa-m3/mole)

VP: 0.462 mm Hg (source: MPBPVP)

WS: 1.44E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.80 (KowWin est)

Log Kaw used: -4.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.075

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0063

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0636 (weeks )

Biowin4 (Primary Survey Model) : 4.0341 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9384

Biowin6 (MITI Non-Linear Model): 0.9620

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8532

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): 56.3 Pa (0.422 mm Hg)

Log Koa (Koawin est ): 6.075

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

Mackay model : 5.33E-008

Octanol/air (Koa) model: 2.92E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.93E-006

Mackay model : 4.27E-006

Octanol/air (Koa) model: 2.33E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.0411 E-12 cm3/molecule-sec

Half-Life = 1.330 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.962 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.1E-006 (Junge-Pankow, Mackay avg)

2.33E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.26 L/kg (MCI method)

Log Koc: 1.184 (MCI method)

Koc : 61.6 L/kg (Kow method)

Log Koc: 1.790 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.126E-001 L/mol-sec

Kb Half-Life at pH 8: 71.216 days

Kb Half-Life at pH 7: 1.950 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.858 (BCF = 7.206 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3695 days (HL = 0.00427 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.881)

Log BAF Arnot-Gobas method (upper trophic) = 0.274 (BAF = 1.881)

log Kow used: 1.80 (estimated)

Volatilization from Water:

Henry LC: 2.87E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2800 hours (116.7 days)

Half-Life from Model Lake : 3.066E+004 hours (1278 days)

Removal In Wastewater Treatment:

Total removal: 2.11 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.00 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.89 31.9 1000

Water 34.2 360 1000

Soil 63.8 720 1000

Sediment 0.0846 3.24e+003 0

Persistence Time: 452 hr

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