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CAS Number: 68227-47-4


CHEM : Undecanoic acid, 1-methyl-1,2-ethanediyl ester

MOL FOR: C25 H48 O4

MOL WT : 412.66

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 9.66

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

Boiling Pt (deg C): 421.02 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)

Subcooled liquid VP: 2.55E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.00034 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.432e-005

log Kow used: 9.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.0922e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.21E-004 atm-m3/mole (1.22E+001 Pa-m3/mole)

Group Method: 6.89E-005 atm-m3/mole (6.99E+000 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: 5.270E-002 atm-m3/mole (5.340E+003 Pa-m3/mole)

VP: 1.39E-006 mm Hg (source: MPBPVP)

WS: 1.43E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.66 (KowWin est)

Log Kaw used: -2.306 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.966

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1163

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1643 (weeks )

Biowin4 (Primary Survey Model) : 4.2484 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0614

Biowin6 (MITI Non-Linear Model): 0.9740

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6336

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): 0.00034 Pa (2.55E-006 mm Hg)

Log Koa (Koawin est ): 11.966

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

Mackay model : 0.00882

Octanol/air (Koa) model: 0.227

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.242

Mackay model : 0.414

Octanol/air (Koa) model: 0.948

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 28.9505 E-12 cm3/molecule-sec

Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.433 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.328 (Junge-Pankow, Mackay avg)

0.948 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.259E+005 L/kg (MCI method)

Log Koc: 5.354 (MCI method)

Koc : 1.371E+006 L/kg (Kow method)

Log Koc: 6.137 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec

Kb Half-Life at pH 8: 96.126 days

Kb Half-Life at pH 7: 2.632 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.223 (BCF = 167.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0748 days (HL = 0.8417 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.099 (BCF = 1.257)

Log BAF Arnot-Gobas method (upper trophic) = 0.257 (BAF = 1.808)

log Kow used: 9.66 (estimated)

Volatilization from Water:

Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 19.33 hours

Half-Life from Model Lake : 381.3 hours (15.89 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.705 8.87 1000

Water 23.3 360 1000

Soil 75.3 720 1000

Sediment 0.678 3.24e+003 0

Persistence Time: 493 hr

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