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CAS Number: 1330-86-5


CHEM : Hexanedioic acid, diisooctyl ester

MOL FOR: C22 H42 O4

MOL WT : 370.58

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 8.12

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

Boiling Pt (deg C): 379.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00353 (Modified Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.0005452

log Kow used: 8.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0012859 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.16E-005 atm-m3/mole (5.23E+000 Pa-m3/mole)

Group Method: 2.13E-005 atm-m3/mole (2.16E+000 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: 2.370E-002 atm-m3/mole (2.401E+003 Pa-m3/mole)

VP: 2.65E-005 mm Hg (source: MPBPVP)

WS: 0.000545 mg/L (source: WSKOWWIN)

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

Log Kow used: 8.12 (KowWin est)

Log Kaw used: -2.676 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.796

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9195

Biowin2 (Non-Linear Model) : 0.9973

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6607 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7710 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8893

Biowin6 (MITI Non-Linear Model): 0.9316

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8937

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00353 Pa (2.65E-005 mm Hg)

Log Koa (Koawin est ): 10.796

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

Mackay model : 0.000849

Octanol/air (Koa) model: 0.0153

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0298

Mackay model : 0.0636

Octanol/air (Koa) model: 0.551

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.9605 E-12 cm3/molecule-sec

Half-Life = 0.446 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.357 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0467 (Junge-Pankow, Mackay avg)

0.551 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3E+004 L/kg (MCI method)

Log Koc: 4.477 (MCI method)

Koc : 1.929E+005 L/kg (Kow method)

Log Koc: 5.285 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.063E-001 L/mol-sec

Kb Half-Life at pH 8: 75.431 days

Kb Half-Life at pH 7: 2.065 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.981 (BCF = 957.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5776 days (HL = 0.2645 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.680 (BCF = 4.785)

Log BAF Arnot-Gobas method (upper trophic) = 0.720 (BAF = 5.246)

log Kow used: 8.12 (estimated)

Volatilization from Water:

Henry LC: 2.13E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 54.88 hours (2.287 days)

Half-Life from Model Lake : 760.1 hours (31.67 days)

Removal In Wastewater Treatment:

Total removal: 94.02 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.24 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 0.4 10.7 1000

Water 16.7 900 1000

Soil 79 1.8e+003 1000

Sediment 3.89 8.1e+003 0

Persistence Time: 1.11e+003 hr

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