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CAS Number: 14450-05-6


CHEM : Nonanoic acid, 2,2-bis[[(1-oxononyl)oxy]methyl]-1,3-propanediyl ester

MOL FOR: C41 H76 O8

MOL WT : 697.06

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 14.60

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

Boiling Pt (deg C): 654.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 278.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.3E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 5.73E-013 (Modified Grain method)

Subcooled liquid VP: 2.73E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.64E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.251e-011

log Kow used: 14.60 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.9706e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 2.05E-008 atm-m3/mole (2.08E-003 Pa-m3/mole)

Group Method: 4.35E-010 atm-m3/mole (4.41E-005 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: 3.153E-004 atm-m3/mole (3.194E+001 Pa-m3/mole)

VP: 4.3E-015 mm Hg (source: MPBPVP)

WS: 1.25E-011 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.60 (KowWin est)

Log Kaw used: -6.077 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.677

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3622

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2008 (weeks )

Biowin4 (Primary Survey Model) : 4.6807 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.6639

Biowin6 (MITI Non-Linear Model): 0.9984

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4317

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): 3.64E-010 Pa (2.73E-012 mm Hg)

Log Koa (Koawin est ): 20.677

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

Mackay model : 8.24E+003

Octanol/air (Koa) model: 1.17E+008

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 = 42.3023 E-12 cm3/molecule-sec

Half-Life = 0.253 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.034 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: 10.422 (MCI method)

Koc : 7.406E+008 L/kg (Kow method)

Log Koc: 8.870 (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) = -0.2873 days (HL = 0.516 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: 14.60 (estimated)

Volatilization from Water:

Henry LC: 4.35E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.554E+006 hours (1.481E+005 days)

Half-Life from Model Lake : 3.877E+007 hours (1.615E+006 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 0.41 6.07 1000

Water 22 360 1000

Soil 77.2 720 1000

Sediment 0.327 3.24e+003 0

Persistence Time: 527 hr

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