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CAS Number: 207972-39-2

SMILES : CCOc1ccccc1C(=O)OC(=O)CCCCCCCC(=O)OC(=O)c2ccccc2OCC


MOL FOR: C27 H32 O8

MOL WT : 484.55

------------------------------ 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) = 5.01

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

Boiling Pt (deg C): 481.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 171.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.51E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 3.35E-007 (Modified Grain method)

Subcooled liquid VP: 8.19E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.09E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.04702

log Kow used: 5.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.036368 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.28E-011 atm-m3/mole (2.31E-006 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: 3.403E-008 atm-m3/mole (3.449E-003 Pa-m3/mole)

VP: 2.51E-009 mm Hg (source: MPBPVP)

WS: 0.047 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.01 (KowWin est)

Log Kaw used: -9.031 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.041

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7807

Biowin2 (Non-Linear Model) : 0.6513

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0121 (months )

Biowin4 (Primary Survey Model) : 3.3029 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1724

Biowin6 (MITI Non-Linear Model): 0.0189

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5034

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): 1.09E-005 Pa (8.19E-008 mm Hg)

Log Koa (Koawin est ): 14.041

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

Mackay model : 0.275

Octanol/air (Koa) model: 27

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.908

Mackay model : 0.956

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.3301 E-12 cm3/molecule-sec

Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.163 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.932 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.437E+004 L/kg (MCI method)

Log Koc: 4.871 (MCI method)

Koc : 2236 L/kg (Kow method)

Log Koc: 3.350 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.131E+004 L/mol-sec

Kb Half-Life at pH 8: 1.021 minutes

Kb Half-Life at pH 7: 10.211 minutes

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.601 (BCF = 39.87 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6059 days (HL = 4.036 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.145 (BCF = 1397)

Log BAF Arnot-Gobas method (upper trophic) = 3.178 (BAF = 1508)

log Kow used: 5.01 (estimated)

Volatilization from Water:

Henry LC: 2.28E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.653E+007 hours (2.355E+006 days)

Half-Life from Model Lake : 6.166E+008 hours (2.569E+007 days)

Removal In Wastewater Treatment:

Total removal: 78.02 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 77.34 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 0.00109 4.33 1000

Water 5.1 1.44e+003 1000

Soil 67.8 2.88e+003 1000

Sediment 27.1 1.3e+004 0

Persistence Time: 3.84e+003 hr

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