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CAS Num: 000591-68-4

SMILES : O=C(OCCCC)CCCC

CHEM : Pentanoic acid, butyl ester

MOL FOR: C9 H18 O2

MOL WT : 158.24

------------------------------ 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) = 3.32

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

Boiling Pt (deg C): 190.83 (Adapted Stein & Brown method)

Melting Pt (deg C): -20.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 91.5 (Mean VP of Antoine & Grain methods)

MP (exp database): -68.7 deg C

BP (exp database): 187 deg C

VP (exp database): 2.00E+00 mm Hg (2.67E+002 Pa) at 43 deg C

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

Water Solubility at 25 deg C (mg/L): 101.9

log Kow used: 3.32 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 60 mg/L (20 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 144.42 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 9.60E-004 atm-m3/mole (9.73E+001 Pa-m3/mole)

Group Method: 8.88E-004 atm-m3/mole (9.00E+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: 1.402E-003 atm-m3/mole (1.420E+002 Pa-m3/mole)

VP: 0.686 mm Hg (source: MPBPVP)

WS: 102 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.32 (KowWin est)

Log Kaw used: -1.406 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.726

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0633

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5864 (days-weeks )

Biowin4 (Primary Survey Model) : 4.3865 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8824

Biowin6 (MITI Non-Linear Model): 0.9534

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3693

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): 83.2 Pa (0.624 mm Hg)

Log Koa (Koawin est ): 4.726

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

Mackay model : 3.61E-008

Octanol/air (Koa) model: 1.31E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.3E-006

Mackay model : 2.88E-006

Octanol/air (Koa) model: 1.04E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.6525 E-12 cm3/molecule-sec

Half-Life = 1.398 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.772 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.09E-006 (Junge-Pankow, Mackay avg)

1.04E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 117.5 L/kg (MCI method)

Log Koc: 2.070 (MCI method)

Koc : 496.5 L/kg (Kow method)

Log Koc: 2.696 (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 = 1.857 (BCF = 72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9795 days (HL = 0.1048 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.565 (BCF = 36.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.565 (BAF = 36.77)

log Kow used: 3.32 (estimated)

Volatilization from Water:

Henry LC: 0.000888 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.113 hours

Half-Life from Model Lake : 128.5 hours (5.355 days)

Removal In Wastewater Treatment:

Total removal: 33.28 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 8.15 percent

Total to Air: 25.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 9.93 33.6 1000

Water 29.1 208 1000

Soil 60.8 416 1000

Sediment 0.162 1.87e+003 0

Persistence Time: 188 hr

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