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CAS Number: 68130-55-2


CHEM : Hexanedioic acid, mixed esters with decanoic acid, heptanoic acid, oc

tanoic acid and pentaerythritol

MOL FOR: C36 H64 O10

MOL WT : 656.91

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 10.91

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

Boiling Pt (deg C): 667.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 290.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.39E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.86E-013 (Modified Grain method)

Subcooled liquid VP: 1.25E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.67E-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): 8.164e-008

log Kow used: 10.91 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.5691e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 2.78E-014 atm-m3/mole (2.82E-009 Pa-m3/mole)

Group Method: 5.35E-017 atm-m3/mole (5.42E-012 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: 1.472E-008 atm-m3/mole (1.491E-003 Pa-m3/mole)

VP: 1.39E-015 mm Hg (source: MPBPVP)

WS: 8.16E-008 mg/L (source: WSKOWWIN)

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

Log Kow used: 10.91 (KowWin est)

Log Kaw used: -11.944 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.854

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3456

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3558 (days-weeks )

Biowin4 (Primary Survey Model) : 4.8552 (hours )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.7170

Biowin6 (MITI Non-Linear Model): 0.9985

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8859

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): 1.67E-010 Pa (1.25E-012 mm Hg)

Log Koa (Koawin est ): 22.854

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

Mackay model : 1.8E+004

Octanol/air (Koa) model: 1.75E+010

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 = 35.3026 E-12 cm3/molecule-sec

Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.636 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 : 8.715E+007 L/kg (MCI method)

Log Koc: 7.940 (MCI method)

Koc : 1.146E+006 L/kg (Kow method)

Log Koc: 6.059 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.160E-002 L/mol-sec

Kb Half-Life at pH 8: 112.044 days

Kb Half-Life at pH 7: 3.068 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) = -1.3390 days (HL = 0.04581 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8941)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8941)

log Kow used: 10.91 (estimated)

Volatilization from Water:

Henry LC: 5.35E-017 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.805E+013 hours (1.169E+012 days)

Half-Life from Model Lake : 3.06E+014 hours (1.275E+013 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 0.00225 7.27 1000

Water 16.6 208 1000

Soil 77.1 416 1000

Sediment 6.31 1.87e+003 0

Persistence Time: 493 hr

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