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CAS Number: 7299-99-2


CHEM : Hexanoic acid, 2-ethyl-, 2,2-bis (2-ethyl-1-oxohexyl)oxy methyl -1,3

-propanediyl ester

MOL FOR: C37 H68 O8

MOL WT : 640.95

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) = 12.34

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

Boiling Pt (deg C): 580.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 220.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 2.67E-010 (Modified Grain method)

Subcooled liquid VP: 2.44E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.25E-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): 2.499e-009

log Kow used: 12.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.4095e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 6.60E-009 atm-m3/mole (6.69E-004 Pa-m3/mole)

Group Method: 6.29E-010 atm-m3/mole (6.37E-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: 6.750E-004 atm-m3/mole (6.839E+001 Pa-m3/mole)

VP: 2E-012 mm Hg (source: MPBPVP)

WS: 2.5E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 12.34 (KowWin est)

Log Kaw used: -6.569 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.909

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3889

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3248 (days-weeks )

Biowin4 (Primary Survey Model) : 4.7617 (hours )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0368

Biowin6 (MITI Non-Linear Model): 0.9277

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8618

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): 3.25E-008 Pa (2.44E-010 mm Hg)

Log Koa (Koawin est ): 18.909

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

Mackay model : 92.2

Octanol/air (Koa) model: 1.99E+006

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 = 32.8251 E-12 cm3/molecule-sec

Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.910 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 : 1.873E+009 L/kg (MCI method)

Log Koc: 9.273 (MCI method)

Koc : 4.164E+007 L/kg (Kow method)

Log Koc: 7.620 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.169E-003 L/mol-sec

Kb Half-Life at pH 8: 10.128 years

Kb Half-Life at pH 7: 101.282 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.507 (BCF = 32.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9123 days (HL = 0.1224 days)

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

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

log Kow used: 12.34 (estimated)

Volatilization from Water:

Henry LC: 6.29E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.357E+006 hours (9.819E+004 days)

Half-Life from Model Lake : 2.571E+007 hours (1.071E+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 0.745 7.82 1000

Water 22.2 208 1000

Soil 70.3 416 1000

Sediment 6.78 1.87e+003 0

Persistence Time: 346 hr

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