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CAS Num: 000094-50-8


CHEM : Benzoic acid, octyl ester

MOL FOR: C15 H22 O2

MOL WT : 234.34

------------------------------ 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) = 5.27

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

Boiling Pt (deg C): 314.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 62.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000406 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0542 (Modified Grain method)

Subcooled liquid VP: 0.000903 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.9178

log Kow used: 5.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0471 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.52E-004 atm-m3/mole (2.56E+001 Pa-m3/mole)

Group Method: 1.94E-004 atm-m3/mole (1.97E+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: 1.364E-004 atm-m3/mole (1.382E+001 Pa-m3/mole)

VP: 0.000406 mm Hg (source: MPBPVP)

WS: 0.918 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.27 (KowWin est)

Log Kaw used: -1.987 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.257

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0467

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1419 (weeks )

Biowin4 (Primary Survey Model) : 4.0126 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7461

Biowin6 (MITI Non-Linear Model): 0.8622

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5336

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): 0.12 Pa (0.000903 mm Hg)

Log Koa (Koawin est ): 7.257

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

Mackay model : 2.49E-005

Octanol/air (Koa) model: 4.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000899

Mackay model : 0.00199

Octanol/air (Koa) model: 0.000355

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.8498 E-12 cm3/molecule-sec

Half-Life = 0.986 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.830 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00144 (Junge-Pankow, Mackay avg)

0.000355 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4485 L/kg (MCI method)

Log Koc: 3.652 (MCI method)

Koc : 5950 L/kg (Kow method)

Log Koc: 3.775 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec

Kb Half-Life at pH 8: 1.539 years

Kb Half-Life at pH 7: 15.388 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.767 (BCF = 58.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5306 days (HL = 0.2947 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.083 (BCF = 120.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.083 (BAF = 121)

log Kow used: 5.27 (estimated)

Volatilization from Water:

Henry LC: 0.000194 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.182 hours

Half-Life from Model Lake : 195.8 hours (8.158 days)

Removal In Wastewater Treatment:

Total removal: 84.89 percent

Total biodegradation: 0.71 percent

Total sludge adsorption: 83.25 percent

Total to Air: 0.93 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.4 23.7 1000

Water 18.6 360 1000

Soil 76.5 720 1000

Sediment 2.55 3.24e+003 0

Persistence Time: 449 hr

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