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CAS Number: 68411-27-8

SMILES : O=C(c1ccccc1)OCCCCCCCCCCCC

CHEM : Benzoic acid, C12-15-alkyl esters

MOL FOR: C19 H30 O2

MOL WT : 290.45

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 7.23

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

Boiling Pt (deg C): 363.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.04 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.2E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0016 (Modified Grain method)

Subcooled liquid VP: 6.29E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00839 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.009331

log Kow used: 7.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0092281 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.83E-004 atm-m3/mole (7.94E+001 Pa-m3/mole)

Group Method: 7.73E-004 atm-m3/mole (7.84E+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: 4.915E-004 atm-m3/mole (4.980E+001 Pa-m3/mole)

VP: 1.2E-005 mm Hg (source: MPBPVP)

WS: 0.00933 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.23 (KowWin est)

Log Kaw used: -1.495 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.725

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0200

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0179 (weeks )

Biowin4 (Primary Survey Model) : 3.9316 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7769

Biowin6 (MITI Non-Linear Model): 0.8734

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6376

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): 0.00839 Pa (6.29E-005 mm Hg)

Log Koa (Koawin est ): 8.725

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

Mackay model : 0.000358

Octanol/air (Koa) model: 0.00013

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0128

Mackay model : 0.0278

Octanol/air (Koa) model: 0.0103

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.5020 E-12 cm3/molecule-sec

Half-Life = 0.648 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.778 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0203 (Junge-Pankow, Mackay avg)

0.0103 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.948E+004 L/kg (MCI method)

Log Koc: 4.694 (MCI method)

Koc : 7.222E+004 L/kg (Kow method)

Log Koc: 4.859 (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 = 3.415 (BCF = 2598 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0260 days (HL = 1.062 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.989 (BCF = 97.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.223 (BAF = 166.9)

log Kow used: 7.23 (estimated)

Volatilization from Water:

Henry LC: 0.000773 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.03 hours

Half-Life from Model Lake : 176 hours (7.332 days)

Removal In Wastewater Treatment:

Total removal: 93.93 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.11 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.51 15.6 1000

Water 16.4 360 1000

Soil 69.6 720 1000

Sediment 12.5 3.24e+003 0

Persistence Time: 500 hr

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