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CAS Num: 002315-68-6

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

CHEM : Benzoic acid, propyl ester

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.81

Log Kow (Exper. database match) = 3.01

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

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

Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)

MP (exp database): -51.6 deg C

BP (exp database): 211 deg C

VP (exp database): 1.36E-01 mm Hg (1.81E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 176

log Kow used: 3.01 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 351 mg/L (25 deg C)

Exper. Ref: KUHNE,R ET AL. (1995)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 355.31 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.12E-005 atm-m3/mole (6.20E+000 Pa-m3/mole)

Group Method: 3.46E-005 atm-m3/mole (3.50E+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: 2.541E-004 atm-m3/mole (2.575E+001 Pa-m3/mole)

VP: 0.207 mm Hg (source: MPBPVP)

WS: 176 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.01 (exp database)

Log Kaw used: -2.602 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.612

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9716

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9985 (weeks )

Biowin4 (Primary Survey Model) : 3.8447 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7077

Biowin6 (MITI Non-Linear Model): 0.8469

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7214

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): 18.1 Pa (0.136 mm Hg)

Log Koa (Koawin est ): 5.612

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

Mackay model : 1.65E-007

Octanol/air (Koa) model: 1E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.98E-006

Mackay model : 1.32E-005

Octanol/air (Koa) model: 8.04E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.7845 E-12 cm3/molecule-sec

Half-Life = 2.826 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 33.915 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.61E-006 (Junge-Pankow, Mackay avg)

8.04E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 223.1 L/kg (MCI method)

Log Koc: 2.349 (MCI method)

Koc : 334.5 L/kg (Kow method)

Log Koc: 2.524 (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 = 1.653 (BCF = 44.98 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1991 days (HL = 0.06322 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.322 (BCF = 21)

Log BAF Arnot-Gobas method (upper trophic) = 1.322 (BAF = 21)

log Kow used: 3.01 (expkow database)

Volatilization from Water:

Henry LC: 3.46E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 22.99 hours

Half-Life from Model Lake : 358.3 hours (14.93 days)

Removal In Wastewater Treatment:

Total removal: 7.49 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.59 percent

Total to Air: 1.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.04 67.8 1000

Water 24.4 360 1000

Soil 71.4 720 1000

Sediment 0.252 3.24e+003 0

Persistence Time: 451 hr

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