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CAS Number: 872182-46-2

SMILES : O=C(OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)Cc1cc(OC)c(O)c(OC)c1

CHEM :

MOL FOR: C28 H46 O7

MOL WT : 494.67

------------------------------ 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) = 7.94

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

Boiling Pt (deg C): 515.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 207.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.55E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.07E-009 (Modified Grain method)

Subcooled liquid VP: 1.35E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.8E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.0001291

log Kow used: 7.94 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.00078855 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 8.60E-013 atm-m3/mole (8.72E-008 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 7.815E-008 atm-m3/mole (7.918E-003 Pa-m3/mole)

VP: 1.55E-011 mm Hg (source: MPBPVP)

WS: 0.000129 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.94 (KowWin est)

Log Kaw used: -10.454 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 18.394

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5116

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8484 (weeks )

Biowin4 (Primary Survey Model) : 4.2555 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6880

Biowin6 (MITI Non-Linear Model): 0.6222

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0466

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): 1.8E-007 Pa (1.35E-009 mm Hg)

Log Koa (Koawin est ): 18.394

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

Mackay model : 16.7

Octanol/air (Koa) model: 6.08E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 224.9903 E-12 cm3/molecule-sec

Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.570 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.137E+005 L/kg (MCI method)

Log Koc: 5.330 (MCI method)

Koc : 2.914E+005 L/kg (Kow method)

Log Koc: 5.464 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.766E-002 L/mol-sec

Kb Half-Life at pH 8: 168.326 days

Kb Half-Life at pH 7: 4.609 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.068 (BCF = 1170 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3451 days (HL = 0.04517 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.274 (BCF = 1.879)

Log BAF Arnot-Gobas method (upper trophic) = 0.275 (BAF = 1.882)

log Kow used: 7.94 (estimated)

Volatilization from Water:

Henry LC: 8.6E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.514E+009 hours (6.309E+007 days)

Half-Life from Model Lake : 1.652E+010 hours (6.883E+008 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.23 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 0.0104 1.14 1000

Water 13.4 360 1000

Soil 71.7 720 1000

Sediment 14.9 3.24e+003 0

Persistence Time: 847 hr

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