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CAS Number: 54723-19-2

SMILES : O=C(OCCCC)CCCC(=O)C

CHEM : Hexanoic acid, 5-oxo-, butyl ester

MOL FOR: C10 H18 O3

MOL WT : 186.25

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 1.76

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

Boiling Pt (deg C): 246.91 (Adapted Stein & Brown method)

Melting Pt (deg C): 26.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0305 (Modified Grain method)

VP (Pa, 25 deg C) : 4.07 (Modified Grain method)

Subcooled liquid VP: 0.0312 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 1608

log Kow used: 1.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1936.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.86E-007 atm-m3/mole (4.93E-002 Pa-m3/mole)

Group Method: 8.29E-008 atm-m3/mole (8.40E-003 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: 4.648E-006 atm-m3/mole (4.710E-001 Pa-m3/mole)

VP: 0.0305 mm Hg (source: MPBPVP)

WS: 1.61E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.76 (KowWin est)

Log Kaw used: -4.702 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.462

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9483

Biowin2 (Non-Linear Model) : 0.9971

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2036 (weeks )

Biowin4 (Primary Survey Model) : 4.0548 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9168

Biowin6 (MITI Non-Linear Model): 0.9545

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2951

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): 4.16 Pa (0.0312 mm Hg)

Log Koa (Koawin est ): 6.462

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

Mackay model : 7.21E-007

Octanol/air (Koa) model: 7.11E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.6E-005

Mackay model : 5.77E-005

Octanol/air (Koa) model: 5.69E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.3674 E-12 cm3/molecule-sec

Half-Life = 1.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.380 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.19E-005 (Junge-Pankow, Mackay avg)

5.69E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 24.38 L/kg (MCI method)

Log Koc: 1.387 (MCI method)

Koc : 106.8 L/kg (Kow method)

Log Koc: 2.029 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec

Kb Half-Life at pH 8: 150.863 days

Kb Half-Life at pH 7: 4.130 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.829 (BCF = 6.745 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7446 days (HL = 0.01801 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.452 (BCF = 2.828)

Log BAF Arnot-Gobas method (upper trophic) = 0.452 (BAF = 2.828)

log Kow used: 1.76 (estimated)

Volatilization from Water:

Henry LC: 8.29E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 9640 hours (401.7 days)

Half-Life from Model Lake : 1.053E+005 hours (4387 days)

Removal In Wastewater Treatment:

Total removal: 2.08 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.98 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 0.938 24.8 1000

Water 29.3 360 1000

Soil 69.7 720 1000

Sediment 0.0835 3.24e+003 0

Persistence Time: 531 hr

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