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CAS Number: 105-02-2

SMILES : O=C(OCC(OCC1)C1)CCCCC(=O)OCC(OCC2)C2

CHEM : Hexanedioic acid, bis (tetrahydro-2-furanyl)methyl ester

MOL FOR: C16 H26 O6

MOL WT : 314.38

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 2.43

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

Boiling Pt (deg C): 361.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 38.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.4E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0072 (Modified Grain method)

Subcooled liquid VP: 7.13E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0095 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 84.89

log Kow used: 2.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1524.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.79E-011 atm-m3/mole (1.82E-006 Pa-m3/mole)

Group Method: 7.73E-014 atm-m3/mole (7.84E-009 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: 2.631E-007 atm-m3/mole (2.666E-002 Pa-m3/mole)

VP: 5.4E-005 mm Hg (source: MPBPVP)

WS: 84.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.43 (KowWin est)

Log Kaw used: -9.136 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.566

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2515

Biowin2 (Non-Linear Model) : 0.4612

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7675 (weeks )

Biowin4 (Primary Survey Model) : 3.8326 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9070

Biowin6 (MITI Non-Linear Model): 0.8659

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1800

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): 0.00951 Pa (7.13E-005 mm Hg)

Log Koa (Koawin est ): 11.566

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

Mackay model : 0.000316

Octanol/air (Koa) model: 0.0904

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0113

Mackay model : 0.0246

Octanol/air (Koa) model: 0.878

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 46.0567 E-12 cm3/molecule-sec

Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.787 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0179 (Junge-Pankow, Mackay avg)

0.878 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 72.44 L/kg (MCI method)

Log Koc: 1.860 (MCI method)

Koc : 90.54 L/kg (Kow method)

Log Koc: 1.957 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.730E-001 L/mol-sec

Kb Half-Life at pH 8: 29.387 days

Kb Half-Life at pH 7: 293.868 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.271 (BCF = 18.66 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4159 days (HL = 0.003838 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.516)

Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.516)

log Kow used: 2.43 (estimated)

Volatilization from Water:

Henry LC: 1.79E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.799E+007 hours (2.416E+006 days)

Half-Life from Model Lake : 6.327E+008 hours (2.636E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.91 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.81 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 0.000337 5.57 1000

Water 20.4 360 1000

Soil 79.5 720 1000

Sediment 0.0976 3.24e+003 0

Persistence Time: 734 hr

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