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CAS Number: 31694-55-0

SMILES : OC(COCCOCCOCCOOCOCCO)COCCOCCOCCOCCOCCOOCCOCCOCCOCCOCCO

CHEM : Poly(oxy-1,2-ethanediyl), , , -1,2,3-propanetriyltris[ -hydroxy-

MOL FOR: C32 H66 O20

MOL WT : 770.87

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = -5.54

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

Boiling Pt (deg C): 798.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.11E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 2.81E-023 (Modified Grain method)

Subcooled liquid VP: 1.08E-021 mm Hg (25 deg C, Mod-Grain method)

: 1.44E-019 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 6.35e+005

log Kow used: -5.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

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

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Peroxy Acids

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

Bond Method : 2.28E-035 atm-m3/mole (2.31E-030 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: 3.370E-031 atm-m3/mole (3.415E-026 Pa-m3/mole)

VP: 2.11E-025 mm Hg (source: MPBPVP)

WS: 6.35E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -5.54 (KowWin est)

Log Kaw used: -33.031 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 27.491

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -3.6589

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8628 (months )

Biowin4 (Primary Survey Model) : 2.9973 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4025

Biowin6 (MITI Non-Linear Model): 0.0074

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4701

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): 1.44E-019 Pa (1.08E-021 mm Hg)

Log Koa (Koawin est ): 27.491

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

Mackay model : 2.08E+013

Octanol/air (Koa) model: 7.6E+014

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 = 197.8116 E-12 cm3/molecule-sec

Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.649 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 : 2.073E+005 L/kg (MCI method)

Log Koc: 5.317 (MCI method)

Koc : 0.0002533 L/kg (Kow method)

Log Koc: -3.596 (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 v3.00):

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

Log Biotransformation Half-life (HL) = -4.8893 days (HL = 1.29e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -5.54 (estimated)

Volatilization from Water:

Henry LC: 2.28E-035 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.13E+031 hours (2.971E+030 days)

Half-Life from Model Lake : 7.778E+032 hours (3.241E+031 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 1.73e-013 1.3 1000

Water 3.23 1.44e+003 1000

Soil 55.8 2.88e+003 1000

Sediment 40.9 1.3e+004 0

Persistence Time: 4.71e+003 hr

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