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CAS Num: 006938-94-9


CHEM : Hexanedioic acid, bis(1-methylethyl) ester

MOL FOR: C12 H22 O4

MOL WT : 230.31

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.20

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

Boiling Pt (deg C): 240.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -48.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0446 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 5.95 (Mean VP of Antoine & Grain methods)

MP (exp database): -1.1 deg C

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

Water Solubility at 25 deg C (mg/L): 55.61

log Kow used: 3.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 187.42 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.03E-006 atm-m3/mole (3.07E-001 Pa-m3/mole)

Group Method: 1.28E-006 atm-m3/mole (1.30E-001 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: 2.430E-004 atm-m3/mole (2.463E+001 Pa-m3/mole)

VP: 0.0446 mm Hg (source: MPBPVP)

WS: 55.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.20 (KowWin est)

Log Kaw used: -3.907 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.107

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9863

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9706 (weeks )

Biowin4 (Primary Survey Model) : 3.9734 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8124

Biowin6 (MITI Non-Linear Model): 0.9142

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6338

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): 5.71 Pa (0.0428 mm Hg)

Log Koa (Koawin est ): 7.107

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

Mackay model : 5.26E-007

Octanol/air (Koa) model: 3.14E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.9E-005

Mackay model : 4.21E-005

Octanol/air (Koa) model: 0.000251

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.4155 E-12 cm3/molecule-sec

Half-Life = 1.027 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.323 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.05E-005 (Junge-Pankow, Mackay avg)

0.000251 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 74.23 L/kg (MCI method)

Log Koc: 1.871 (MCI method)

Koc : 366.4 L/kg (Kow method)

Log Koc: 2.564 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.420E-002 L/mol-sec

Kb Half-Life at pH 8: 85.163 days

Kb Half-Life at pH 7: 2.332 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.781 (BCF = 60.43 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9692 days (HL = 0.01074 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.299)

Log BAF Arnot-Gobas method (upper trophic) = 0.799 (BAF = 6.299)

log Kow used: 3.20 (estimated)

Volatilization from Water:

Henry LC: 1.28E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 695.7 hours (28.99 days)

Half-Life from Model Lake : 7717 hours (321.5 days)

Removal In Wastewater Treatment:

Total removal: 7.86 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.65 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.86 24.6 1000

Water 28.3 360 1000

Soil 69.7 720 1000

Sediment 0.137 3.24e+003 0

Persistence Time: 453 hr

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