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CAS Num: 000627-90-7

SMILES : O=C(OCC)CCCCCCCCCC

CHEM : Undecanoic acid, ethyl ester

MOL FOR: C13 H26 O2

MOL WT : 214.35

------------------------------ 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) = 5.28

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

Boiling Pt (deg C): 264.89 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0122 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.63 (Mean VP of Antoine & Grain methods)

MP (exp database): -15 deg C

BP (exp database): 131 @ 14 mm Hg deg C

VP (exp database): 4.30E-03 mm Hg (5.73E-001 Pa) at 20 deg C

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

Water Solubility at 25 deg C (mg/L): 1.132

log Kow used: 5.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3911 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.98E-003 atm-m3/mole (3.02E+002 Pa-m3/mole)

Group Method: 3.54E-003 atm-m3/mole (3.58E+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: 3.040E-003 atm-m3/mole (3.080E+002 Pa-m3/mole)

VP: 0.0122 mm Hg (source: MPBPVP)

WS: 1.13 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.28 (KowWin est)

Log Kaw used: -0.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9281

Biowin2 (Non-Linear Model) : 0.9972

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1640 (weeks )

Biowin4 (Primary Survey Model) : 4.0365 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9132

Biowin6 (MITI Non-Linear Model): 0.9576

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7910

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): 0.573 Pa (0.0043 mm Hg)

Log Koa (Koawin est ): 6.194

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

Mackay model : 5.23E-006

Octanol/air (Koa) model: 3.84E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000189

Mackay model : 0.000418

Octanol/air (Koa) model: 3.07E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.2253 E-12 cm3/molecule-sec

Half-Life = 0.809 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.705 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000304 (Junge-Pankow, Mackay avg)

3.07E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1296 L/kg (MCI method)

Log Koc: 3.113 (MCI method)

Koc : 6026 L/kg (Kow method)

Log Koc: 3.780 (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 = 1.779 (BCF = 60.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4570 days (HL = 0.3491 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.154 (BCF = 142.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.155 (BAF = 142.8)

log Kow used: 5.28 (estimated)

Volatilization from Water:

Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.736 hours

Half-Life from Model Lake : 141.7 hours (5.904 days)

Removal In Wastewater Treatment:

Total removal: 88.14 percent

Total biodegradation: 0.60 percent

Total sludge adsorption: 77.16 percent

Total to Air: 10.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.11 19.4 1000

Water 20.5 360 1000

Soil 74.5 720 1000

Sediment 0.899 3.24e+003 0

Persistence Time: 313 hr

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