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CAS Num: 000109-21-7

SMILES : O=C(OCCCC)CCC

CHEM : Butanoic acid, butyl ester

MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ 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) = 2.83

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

Boiling Pt (deg C): 170.05 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.76 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 235 (Mean VP of Antoine & Grain methods)

MP (exp database): -70.7 deg C

BP (exp database): 167.5 deg C

VP (exp database): 1.81E+00 mm Hg (2.41E+002 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 308.7

log Kow used: 2.83 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 500 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 453.25 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.23E-004 atm-m3/mole (7.33E+001 Pa-m3/mole)

Group Method: 6.29E-004 atm-m3/mole (6.37E+001 Pa-m3/mole)

Exper Database: 6.87E-04 atm-m3/mole (6.96E+001 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: 1.082E-003 atm-m3/mole (1.096E+002 Pa-m3/mole)

VP: 1.76 mm Hg (source: MPBPVP)

WS: 309 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.83 (KowWin est)

Log Kaw used: -1.551 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.381

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9615

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1377 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8747

Biowin6 (MITI Non-Linear Model): 0.9523

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6610

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): 241 Pa (1.81 mm Hg)

Log Koa (Koawin est ): 4.381

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

Mackay model : 1.24E-008

Octanol/air (Koa) model: 5.9E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.49E-007

Mackay model : 9.94E-007

Octanol/air (Koa) model: 4.72E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.2395 E-12 cm3/molecule-sec

Half-Life = 1.714 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.571 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.22E-007 (Junge-Pankow, Mackay avg)

4.72E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 64.46 L/kg (MCI method)

Log Koc: 1.809 (MCI method)

Koc : 266 L/kg (Kow method)

Log Koc: 2.425 (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 v3.00):

Log BCF from regression-based method = 1.533 (BCF = 34.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1528 days (HL = 0.07034 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.303 (BCF = 20.1)

Log BAF Arnot-Gobas method (upper trophic) = 1.303 (BAF = 20.1)

log Kow used: 2.83 (estimated)

Volatilization from Water:

Henry LC: 0.000687 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.249 hours

Half-Life from Model Lake : 125.2 hours (5.218 days)

Removal In Wastewater Treatment:

Total removal: 25.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 3.78 percent

Total to Air: 22.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.87 24.2 1000

Water 32.9 208 1000

Soil 58.1 416 1000

Sediment 0.13 1.87e+003 0

Persistence Time: 172 hr

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