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CAS Number: 26720-21-8


CHEM : Hexanedioic acid, dihexadecyl ester

MOL FOR: C38 H74 O4

MOL WT : 595.01

------------------------------ 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) = 16.12

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

Boiling Pt (deg C): 578.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 211.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.01E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.07E-008 (Modified Grain method)

MP (exp database): 79 deg C

Subcooled liquid VP: 2.62E-010 mm Hg (25 deg C, Mod-Grain method)

: 3.49E-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): 2.967e-012

log Kow used: 16.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.9501e-007 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 4.80E-003 atm-m3/mole (4.86E+002 Pa-m3/mole)

Group Method: 3.70E-003 atm-m3/mole (3.75E+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: 2.114E+001 atm-m3/mole (2.142E+006 Pa-m3/mole)

VP: 8.01E-011 mm Hg (source: MPBPVP)

WS: 2.97E-012 mg/L (source: WSKOWWIN)

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

Log Kow used: 16.12 (KowWin est)

Log Kaw used: -0.707 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.827

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0295

Biowin2 (Non-Linear Model) : 0.9984

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7614 (weeks )

Biowin4 (Primary Survey Model) : 3.9853 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3104

Biowin6 (MITI Non-Linear Model): 0.9925

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2688

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): 3.49E-008 Pa (2.62E-010 mm Hg)

Log Koa (Koawin est ): 16.827

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

Mackay model : 85.9

Octanol/air (Koa) model: 1.65E+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 = 46.5860 E-12 cm3/molecule-sec

Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.755 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 : 6.278E+008 L/kg (MCI method)

Log Koc: 8.798 (MCI method)

Koc : 5.133E+009 L/kg (Kow method)

Log Koc: 9.710 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.737E-002 L/mol-sec

Kb Half-Life at pH 8: 169.337 days

Kb Half-Life at pH 7: 4.636 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) = 1.7512 days (HL = 56.4 days)

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

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9042)

log Kow used: 16.12 (estimated)

Volatilization from Water:

Henry LC: 0.0037 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.875 hours

Half-Life from Model Lake : 235.9 hours (9.829 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 0.387 5.51 1000

Water 22.3 360 1000

Soil 77.3 720 1000

Sediment 0.000627 3.24e+003 0

Persistence Time: 520 hr

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