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CAS Number: 13552-80-2


CHEM : Undecanoic acid, 1,2,3-propanetriyl ester

MOL FOR: C36 H68 O6

MOL WT : 596.94

------------------------------ 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) = 13.62

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

Boiling Pt (deg C): 574.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 213.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.32E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 4.42E-010 (Modified Grain method)

Subcooled liquid VP: 3.33E-010 mm Hg (25 deg C, Mod-Grain method)

: 4.44E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.912e-010

log Kow used: 13.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.9694e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.68E-006 atm-m3/mole (3.73E-001 Pa-m3/mole)

Group Method: 5.73E-007 atm-m3/mole (5.81E-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: 6.666E-003 atm-m3/mole (6.754E+002 Pa-m3/mole)

VP: 3.32E-012 mm Hg (source: MPBPVP)

WS: 3.91E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.62 (KowWin est)

Log Kaw used: -3.823 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.443

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3112

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1957 (weeks )

Biowin4 (Primary Survey Model) : 4.4806 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3511

Biowin6 (MITI Non-Linear Model): 0.9936

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7476

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): 4.44E-008 Pa (3.33E-010 mm Hg)

Log Koa (Koawin est ): 17.443

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

Mackay model : 67.6

Octanol/air (Koa) model: 6.81E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.0630 E-12 cm3/molecule-sec

Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.981 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 5.092E+008 L/kg (MCI method)

Log Koc: 8.707 (MCI method)

Koc : 2.126E+008 L/kg (Kow method)

Log Koc: 8.328 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.455E-001 L/mol-sec

Kb Half-Life at pH 8: 55.135 days

Kb Half-Life at pH 7: 1.510 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.879 (BCF = 7.566 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1853 days (HL = 1.532 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8934)

log Kow used: 13.62 (estimated)

Volatilization from Water:

Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2499 hours (104.1 days)

Half-Life from Model Lake : 2.747E+004 hours (1144 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 0.406 5.96 1000

Water 22.1 360 1000

Soil 77.3 720 1000

Sediment 0.159 3.24e+003 0

Persistence Time: 525 hr

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