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CAS Num: 017373-84-1

SMILES : CCCCOC(=O)CC(=O)OCC

CHEM : Propanedioic acid, butyl ethyl ester

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) = 1.88

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

Boiling Pt (deg C): 207.00 (Adapted Stein & Brown method)

Melting Pt (deg C): -60.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 33.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1249

log Kow used: 1.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2227.2 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: 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: 5.037E-005 atm-m3/mole (5.103E+000 Pa-m3/mole)

VP: 0.254 mm Hg (source: MPBPVP)

WS: 1.25E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.88 (KowWin est)

Log Kaw used: -4.275 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.155

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1147

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3620 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3032 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0875

Biowin6 (MITI Non-Linear Model): 0.9848

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8329

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): 31.1 Pa (0.233 mm Hg)

Log Koa (Koawin est ): 6.155

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

Mackay model : 9.66E-008

Octanol/air (Koa) model: 3.51E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.49E-006

Mackay model : 7.73E-006

Octanol/air (Koa) model: 2.81E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.3187 E-12 cm3/molecule-sec

Half-Life = 1.693 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.313 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.61E-006 (Junge-Pankow, Mackay avg)

2.81E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 17.34 L/kg (MCI method)

Log Koc: 1.239 (MCI method)

Koc : 68.2 L/kg (Kow method)

Log Koc: 1.834 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.578E+000 L/mol-sec

Kb Half-Life at pH 8: 1.752 days

Kb Half-Life at pH 7: 17.524 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.906 (BCF = 8.057 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.3183 days (HL = 0.004805 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.300 (BCF = 1.995)

Log BAF Arnot-Gobas method (upper trophic) = 0.300 (BAF = 1.995)

log Kow used: 1.88 (estimated)

Volatilization from Water:

Henry LC: 1.3E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 619.3 hours (25.8 days)

Half-Life from Model Lake : 6871 hours (286.3 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.27 40.6 1000

Water 33.6 208 1000

Soil 62 416 1000

Sediment 0.0798 1.87e+003 0

Persistence Time: 274 hr

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