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CAS Number: 38444-13-2

SMILES : O=C(Oc(ccc(c1)CCCCC)c1)c(ccc(OC)c2)c2

CHEM : Benzoic acid, 4-methoxy-, 4-pentylphenyl ester

MOL FOR: C19 H22 O3

MOL WT : 298.39

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 5.64

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

Boiling Pt (deg C): 390.09 (Adapted Stein & Brown method)

Melting Pt (deg C): 133.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.17E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000156 (Modified Grain method)

Subcooled liquid VP: 1.45E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00193 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.1924

log Kow used: 5.64 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.09665 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 2.60E-006 atm-m3/mole (2.64E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.388E-006 atm-m3/mole (2.419E-001 Pa-m3/mole)

VP: 1.17E-006 mm Hg (source: MPBPVP)

WS: 0.192 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.64 (KowWin est)

Log Kaw used: -3.973 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.613

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0747

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8454 (weeks )

Biowin4 (Primary Survey Model) : 3.9239 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5225

Biowin6 (MITI Non-Linear Model): 0.4612

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0982

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): 0.00193 Pa (1.45E-005 mm Hg)

Log Koa (Koawin est ): 9.613

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

Mackay model : 0.00155

Octanol/air (Koa) model: 0.00101

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0531

Mackay model : 0.11

Octanol/air (Koa) model: 0.0745

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 29.2823 E-12 cm3/molecule-sec

Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.383 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0818 (Junge-Pankow, Mackay avg)

0.0745 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.637E+004 L/kg (MCI method)

Log Koc: 4.214 (MCI method)

Koc : 1.084E+004 L/kg (Kow method)

Log Koc: 4.035 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.781E-001 L/mol-sec

Kb Half-Life at pH 8: 28.846 days

Kb Half-Life at pH 7: 288.458 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.387 (BCF = 2436 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3145 days (HL = 2.063 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.888 (BCF = 772.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.927 (BAF = 845.3)

log Kow used: 5.64 (estimated)

Volatilization from Water:

Henry LC: 2.6E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 390.7 hours (16.28 days)

Half-Life from Model Lake : 4408 hours (183.6 days)

Removal In Wastewater Treatment:

Total removal: 89.81 percent

Total biodegradation: 0.75 percent

Total sludge adsorption: 89.05 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.699 8.77 1000

Water 21.1 360 1000

Soil 68.3 720 1000

Sediment 9.91 3.24e+003 0

Persistence Time: 521 hr

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