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CAS Number: 28267-29-0

SMILES : O=C(OCC)CCCCCCCCCCCC

CHEM : Tridecanoic acid, ethyl ester

MOL FOR: C15 H30 O2

MOL WT : 242.41

------------------------------ 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) = 6.27

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

Boiling Pt (deg C): 296.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00188 (Modified Grain method)

VP (Pa, 25 deg C) : 0.25 (Modified Grain method)

Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.116

log Kow used: 6.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13266 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.25E-003 atm-m3/mole (5.32E+002 Pa-m3/mole)

Group Method: 7.05E-003 atm-m3/mole (7.15E+002 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: 5.169E-003 atm-m3/mole (5.238E+002 Pa-m3/mole)

VP: 0.00188 mm Hg (source: MPBPVP)

WS: 0.116 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.27 (KowWin est)

Log Kaw used: -0.668 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9148

Biowin2 (Non-Linear Model) : 0.9959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1020 (weeks )

Biowin4 (Primary Survey Model) : 3.9960 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9285

Biowin6 (MITI Non-Linear Model): 0.9596

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8429

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): 0.313 Pa (0.00235 mm Hg)

Log Koa (Koawin est ): 6.938

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

Mackay model : 9.57E-006

Octanol/air (Koa) model: 2.13E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000346

Mackay model : 0.000765

Octanol/air (Koa) model: 0.00017

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.0514 E-12 cm3/molecule-sec

Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.996 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000556 (Junge-Pankow, Mackay avg)

0.00017 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4304 L/kg (MCI method)

Log Koc: 3.634 (MCI method)

Koc : 2.126E+004 L/kg (Kow method)

Log Koc: 4.328 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.427 (BCF = 267.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1787 days (HL = 0.6626 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.305 (BCF = 201.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.323 (BAF = 210.4)

log Kow used: 6.27 (estimated)

Volatilization from Water:

Henry LC: 0.00705 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.718 hours

Half-Life from Model Lake : 149.3 hours (6.221 days)

Removal In Wastewater Treatment:

Total removal: 93.47 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 90.08 percent

Total to Air: 2.66 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.93 16 1000

Water 18.5 360 1000

Soil 76.4 720 1000

Sediment 2.25 3.24e+003 0

Persistence Time: 352 hr

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