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CAS Num: 002049-96-9

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

CHEM : Benzoic acid, pentyl ester

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.79

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

Boiling Pt (deg C): 269.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00859 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14 (Modified Grain method)

Subcooled liquid VP: 0.00992 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 27.63

log Kow used: 3.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.08 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.08E-004 atm-m3/mole (1.09E+001 Pa-m3/mole)

Group Method: 6.89E-005 atm-m3/mole (6.99E+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: 7.865E-005 atm-m3/mole (7.969E+000 Pa-m3/mole)

VP: 0.00859 mm Hg (source: MPBPVP)

WS: 27.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.79 (KowWin est)

Log Kaw used: -2.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.145

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0667

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2349 (weeks )

Biowin4 (Primary Survey Model) : 4.0733 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7231

Biowin6 (MITI Non-Linear Model): 0.8532

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4556

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): 1.32 Pa (0.00992 mm Hg)

Log Koa (Koawin est ): 6.145

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

Mackay model : 2.27E-006

Octanol/air (Koa) model: 3.43E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.19E-005

Mackay model : 0.000181

Octanol/air (Koa) model: 2.74E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.6106 E-12 cm3/molecule-sec

Half-Life = 1.618 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 19.416 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000132 (Junge-Pankow, Mackay avg)

2.74E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 741.1 L/kg (MCI method)

Log Koc: 2.870 (MCI method)

Koc : 903.4 L/kg (Kow method)

Log Koc: 2.956 (Kow method)

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 = 2.169 (BCF = 147.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9480 days (HL = 0.1127 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.654 (BCF = 45.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.654 (BAF = 45.08)

log Kow used: 3.79 (estimated)

Volatilization from Water:

Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.2 hours

Half-Life from Model Lake : 260.2 hours (10.84 days)

Removal In Wastewater Treatment:

Total removal: 23.92 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 20.91 percent

Total to Air: 2.76 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.08 38.8 1000

Water 21.9 360 1000

Soil 74.4 720 1000

Sediment 0.598 3.24e+003 0

Persistence Time: 451 hr

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