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CAS Number: 13057-50-6



CHEM : Dodecanoic acid, 2,2-bis[[(1-oxododecyl)oxy]methyl]-1,3-propanediyl e


MOL FOR: C53 H100 O8

MOL WT : 865.38

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Physical Property Inputs:

------------------------------ EPI SUMMARY (v3.20) --------------------------

Water Solubility (mg/L): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 20.49

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

Boiling Pt (deg C): 793.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.51E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 1.27E-017 (Modified Grain method)

Subcooled liquid VP: 4.87E-016 mm Hg (25 deg C, Mod-Grain method)

: 6.49E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 8.568e-018

log Kow used: 20.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.6538e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 6.14E-007 atm-m3/mole (6.22E-002 Pa-m3/mole)

Group Method: 2.74E-008 atm-m3/mole (2.78E-003 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: 1.329E+002 atm-m3/mole (1.347E+007 Pa-m3/mole)

VP: 1E-015 mm Hg (source: MPBPVP)

WS: 8.57E-018 mg/L (source: WSKOWWIN)

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

Log Kow used: 20.49 (KowWin est)

Log Kaw used: -4.600 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 25.090

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2821

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8289 (weeks )

Biowin4 (Primary Survey Model) : 4.4379 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.7561

Biowin6 (MITI Non-Linear Model): 0.9988

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7436

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): 6.49E-014 Pa (4.87E-016 mm Hg)

Log Koa (Koawin est ): 25.090

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

Mackay model : 4.62E+007

Octanol/air (Koa) model: 3.02E+012

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 = 59.2589 E-12 cm3/molecule-sec

Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.166 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 : 1E+010 L/kg (MCI method)

Log Koc: 13.550 (MCI method)

Koc : 1.341E+012 L/kg (Kow method)

Log Koc: 12.128 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.768E-002 L/mol-sec

Kb Half-Life at pH 8: 212.874 days

Kb Half-Life at pH 7: 5.828 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

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

Log Biotransformation Half-life (HL) = 1.3825 days (HL = 24.13 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: 20.49 (estimated)

Volatilization from Water:

Henry LC: 2.74E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.286E+004 hours (2619 days)

Half-Life from Model Lake : 6.86E+005 hours (2.858E+004 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 0.327 4.33 1000

Water 22.7 360 1000

Soil 77 720 1000

Sediment 4.33e-007 3.24e+003 0

Persistence Time: 510 hr

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