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CAS Number: 1109-28-0

SMILES : O3C(CO)C(O)C(O)C(O)C3OC1C(CO)OC(OC2C(CO)OC(O)C(O)C2O)C(O)C1O

CHEM :

MOL FOR: C18 H32 O16

MOL WT : 504.45

------------------------------ 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) = -7.36

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

Boiling Pt (deg C): 802.65 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.46E-025 (Modified Grain method)

VP (Pa, 25 deg C) : 1.95E-023 (Modified Grain method)

Subcooled liquid VP: 7.5E-022 mm Hg (25 deg C, Mod-Grain method)

: 1E-019 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: -7.36 (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:

Neutral Organics

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

Bond Method : 4.10E-030 atm-m3/mole (4.15E-025 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: 9.691E-032 atm-m3/mole (9.819E-027 Pa-m3/mole)

VP: 1.46E-025 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: -7.36 (KowWin est)

Log Kaw used: -27.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.416

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5166

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.8007 (days )

Biowin4 (Primary Survey Model) : 4.4952 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.3262

Biowin6 (MITI Non-Linear Model): 0.1015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.6800

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): 1E-019 Pa (7.5E-022 mm Hg)

Log Koa (Koawin est ): 20.416

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

Mackay model : 3E+013

Octanol/air (Koa) model: 6.4E+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 = 243.4414 E-12 cm3/molecule-sec

Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.527 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 : 93.64 L/kg (MCI method)

Log Koc: 1.971 (MCI method)

Koc : 3.786E-005 L/kg (Kow method)

Log Koc: -4.422 (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) = -5.5553 days (HL = 2.784e-006 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: -7.36 (estimated)

Volatilization from Water:

Henry LC: 4.1E-030 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.207E+026 hours (1.336E+025 days)

Half-Life from Model Lake : 3.499E+027 hours (1.458E+026 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 1.64e-006 1.05 1000

Water 21.8 55.9 1000

Soil 78.1 112 1000

Sediment 0.0571 503 0

Persistence Time: 129 hr

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