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CAS Num: 000136-60-7

SMILES : O=C(OCCCC)c(cccc1)c1

CHEM : Benzoic acid, butyl ester

MOL FOR: C11 H14 O2

MOL WT : 178.23

------------------------------ 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) = 3.30

Log Kow (Exper. database match) = 3.84

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0268 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.57 (Mean VP of Antoine & Grain methods)

MP (exp database): -22.4 deg C

BP (exp database): 250.3 deg C

VP (exp database): 1.00E-02 mm Hg (1.33E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 29.52

log Kow used: 3.84 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 59 mg/L (25 deg C)

Exper. Ref: HAAS,JM ET AL. (1975)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 111.99 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.12E-005 atm-m3/mole (8.23E+000 Pa-m3/mole)

Group Method: 4.88E-005 atm-m3/mole (4.95E+000 Pa-m3/mole)

Exper Database: 3.97E-05 atm-m3/mole (4.02E+000 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: 2.129E-004 atm-m3/mole (2.157E+001 Pa-m3/mole)

VP: 0.0268 mm Hg (source: MPBPVP)

WS: 29.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.84 (exp database)

Log Kaw used: -2.790 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.630

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0734

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2659 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0935 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7154

Biowin6 (MITI Non-Linear Model): 0.8501

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4296

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): 1.33 Pa (0.01 mm Hg)

Log Koa (Koawin est ): 6.630

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

Mackay model : 2.25E-006

Octanol/air (Koa) model: 1.05E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.13E-005

Mackay model : 0.00018

Octanol/air (Koa) model: 8.38E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.1976 E-12 cm3/molecule-sec

Half-Life = 2.058 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.695 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000131 (Junge-Pankow, Mackay avg)

8.38E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 406.6 L/kg (MCI method)

Log Koc: 2.609 (MCI method)

Koc : 962.8 L/kg (Kow method)

Log Koc: 2.984 (Kow method)

Experimental Log Koc: 2.1 (database)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.201 (BCF = 158.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9217 days (HL = 0.1198 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.682 (BCF = 48.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.682 (BAF = 48.05)

log Kow used: 3.84 (expkow database)

Volatilization from Water:

Henry LC: 3.97E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 21.05 hours

Half-Life from Model Lake : 341.6 hours (14.23 days)

Removal In Wastewater Treatment:

Total removal: 24.74 percent

Total biodegradation: 0.26 percent

Total sludge adsorption: 22.86 percent

Total to Air: 1.62 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 5.19 49.4 1000

Water 25.8 208 1000

Soil 68.6 416 1000

Sediment 0.324 1.87e+003 0

Persistence Time: 285 hr

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