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CAS Number: 20362-31-6

SMILES : O=C2OCC(Cc1ccc(OC)c(OC)c1)C2Cc4ccc(OC3OC(C(O)C(O)C3O)CO)c(OC)c4

CHEM :

MOL FOR: C27 H34 O11

MOL WT : 534.57

------------------------------ 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) = 0.41

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

Boiling Pt (deg C): 731.56 (Adapted Stein & Brown method)

Melting Pt (deg C): 320.77 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.14E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 1.52E-020 (Modified Grain method)

Subcooled liquid VP: 2.46E-019 mm Hg (25 deg C, Mod-Grain method)

: 3.28E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 190

log Kow used: 0.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 262.16 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 5.21E-023 atm-m3/mole (5.28E-018 Pa-m3/mole)

Group Method: 5.73E-029 atm-m3/mole (5.81E-024 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: 4.220E-025 atm-m3/mole (4.276E-020 Pa-m3/mole)

VP: 1.14E-022 mm Hg (source: MPBPVP)

WS: 190 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.41 (KowWin est)

Log Kaw used: -20.672 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.082

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5918

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4071 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9849 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9879

Biowin6 (MITI Non-Linear Model): 0.2748

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.1211

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): 3.28E-017 Pa (2.46E-019 mm Hg)

Log Koa (Koawin est ): 21.082

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

Mackay model : 9.15E+010

Octanol/air (Koa) model: 2.96E+008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 163.3335 E-12 cm3/molecule-sec

Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.786 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9326 L/kg (MCI method)

Log Koc: 3.970 (MCI method)

Koc : 1.926 L/kg (Kow method)

Log Koc: 0.285 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7183 days (HL = 0.001913 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.026 (BCF = 0.9423)

Log BAF Arnot-Gobas method (upper trophic) = -0.026 (BAF = 0.9423)

log Kow used: 0.41 (estimated)

Volatilization from Water:

Henry LC: 5.21E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.598E+019 hours (1.083E+018 days)

Half-Life from Model Lake : 2.834E+020 hours (1.181E+019 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.00323 1.57 1000

Water 10.6 900 1000

Soil 83.6 1.8e+003 1000

Sediment 5.75 8.1e+003 0

Persistence Time: 1.88e+003 hr

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