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CAS Num: 000112-37-8


CHEM : Undecanoic acid

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 4.51

Log Kow (Exper. database match) = 4.42

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 294.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00521 (Modified Grain method)

VP (Pa, 25 deg C) : 0.694 (Modified Grain method)

MP (exp database): 28.6 deg C

BP (exp database): 280 deg C

VP (exp database): 3.81E-03 mm Hg (5.08E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00414 mm Hg (25 deg C, exp database VP )

: 0.551 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 21.39

log Kow used: 4.42 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 52.2 mg/L (30 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.137 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 7.01E-006 atm-m3/mole (7.11E-001 Pa-m3/mole)

Group Method: 6.58E-006 atm-m3/mole (6.67E-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: 5.971E-005 atm-m3/mole (6.050E+000 Pa-m3/mole)

VP: 0.00521 mm Hg (source: MPBPVP)

WS: 21.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.42 (exp database)

Log Kaw used: -3.543 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.963

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8400

Biowin2 (Non-Linear Model) : 0.9453

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4504 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2336 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7842

Biowin6 (MITI Non-Linear Model): 0.8972

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8595

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): 0.552 Pa (0.00414 mm Hg)

Log Koa (Koawin est ): 7.963

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

Mackay model : 5.43E-006

Octanol/air (Koa) model: 2.25E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000196

Mackay model : 0.000435

Octanol/air (Koa) model: 0.0018

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.5891 E-12 cm3/molecule-sec

Half-Life = 0.850 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.196 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000315 (Junge-Pankow, Mackay avg)

0.0018 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 175.2 L/kg (MCI method)

Log Koc: 2.244 (MCI method)

Koc : 398.6 L/kg (Kow method)

Log Koc: 2.601 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2209 days (HL = 1.663 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 554.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.745 (BAF = 556.5)

log Kow used: 4.42 (expkow database)

Volatilization from Water:

Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 122.8 hours (5.118 days)

Half-Life from Model Lake : 1455 hours (60.61 days)

Removal In Wastewater Treatment:

Total removal: 51.87 percent

Total biodegradation: 0.49 percent

Total sludge adsorption: 51.22 percent

Total to Air: 0.17 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.71 20.4 1000

Water 28.2 208 1000

Soil 68.9 416 1000

Sediment 0.2 1.87e+003 0

Persistence Time: 281 hr

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