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CAS Number: 23180-57-6

SMILES : C52C3(OC6OC(CO)C(O)C(O)C6O)C(COC(=O)c4ccccc4)C5C1(OC2OC3(C)C1)O


MOL FOR: C23 H28 O11

MOL WT : 480.47

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = -1.62

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

Boiling Pt (deg C): 632.07 (Adapted Stein & Brown method)

Melting Pt (deg C): 274.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.25E-018 (Modified Grain method)

VP (Pa, 25 deg C) : 1.67E-016 (Modified Grain method)

Subcooled liquid VP: 7E-016 mm Hg (25 deg C, Mod-Grain method)

: 9.33E-014 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.304e+004

log Kow used: -1.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : 1.01E-023 atm-m3/mole (1.02E-018 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: 3.430E-023 atm-m3/mole (3.475E-018 Pa-m3/mole)

VP: 1.25E-018 mm Hg (source: MPBPVP)

WS: 2.3E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.62 (KowWin est)

Log Kaw used: -21.384 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.764

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4852

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2684 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4069 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7518

Biowin6 (MITI Non-Linear Model): 0.0276

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5442

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): 9.33E-014 Pa (7E-016 mm Hg)

Log Koa (Koawin est ): 19.764

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

Mackay model : 3.21E+007

Octanol/air (Koa) model: 1.43E+007

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 = 86.0343 E-12 cm3/molecule-sec

Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.492 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 : 39.75 L/kg (MCI method)

Log Koc: 1.599 (MCI method)

Koc : 0.06 L/kg (Kow method)

Log Koc: -1.222 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.118E-002 L/mol-sec

Kb Half-Life at pH 8: 1.037 years

Kb Half-Life at pH 7: 10.370 years

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

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) = -3.5484 days (HL = 0.0002829 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8935)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8935)

log Kow used: -1.62 (estimated)

Volatilization from Water:

Henry LC: 1.01E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.271E+020 hours (5.294E+018 days)

Half-Life from Model Lake : 1.386E+021 hours (5.776E+019 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.75 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 2.4e-007 2.98 1000

Water 23.3 900 1000

Soil 76.6 1.8e+003 1000

Sediment 0.0884 8.1e+003 0

Persistence Time: 1.41e+003 hr

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