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CAS Number: 10519-17-2


CHEM : 2-Undecynoic acid, ethyl ester

MOL FOR: C13 H22 O2

MOL WT : 210.32

------------------------------ 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) = 4.57

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

Boiling Pt (deg C): 276.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 69.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00255 (Modified Grain method)

VP (Pa, 25 deg C) : 0.341 (Modified Grain method)

Subcooled liquid VP: 0.00665 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 4.854

log Kow used: 4.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.3984 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.14E-004 atm-m3/mole (3.18E+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: 1.454E-004 atm-m3/mole (1.473E+001 Pa-m3/mole)

VP: 0.00255 mm Hg (source: MPBPVP)

WS: 4.85 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.57 (KowWin est)

Log Kaw used: -1.892 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.462

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9300

Biowin2 (Non-Linear Model) : 0.9974

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1729 (weeks )

Biowin4 (Primary Survey Model) : 4.0423 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8263

Biowin6 (MITI Non-Linear Model): 0.9149

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7390

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): 0.887 Pa (0.00665 mm Hg)

Log Koa (Koawin est ): 6.462

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

Mackay model : 3.38E-006

Octanol/air (Koa) model: 7.11E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000122

Mackay model : 0.000271

Octanol/air (Koa) model: 5.69E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.6418 E-12 cm3/molecule-sec

Half-Life = 0.518 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.218 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec

Half-Life = 382.000 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

0.000196 (Junge-Pankow, Mackay avg)

5.69E-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 : 2440 L/kg (Kow method)

Log Koc: 3.387 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.762E-001 L/mol-sec

Kb Half-Life at pH 8: 16.845 days

Kb Half-Life at pH 7: 168.454 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.307 (BCF = 20.28 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7149 days (HL = 0.1928 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.907 (BCF = 80.68)

Log BAF Arnot-Gobas method (upper trophic) = 1.907 (BAF = 80.68)

log Kow used: 4.57 (estimated)

Volatilization from Water:

Henry LC: 0.000314 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.184 hours

Half-Life from Model Lake : 167.2 hours (6.969 days)

Removal In Wastewater Treatment:

Total removal: 62.70 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 57.25 percent

Total to Air: 4.93 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.65 12.4 1000

Water 18.6 360 1000

Soil 78.9 720 1000

Sediment 0.826 3.24e+003 0

Persistence Time: 417 hr

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