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CAS Number: 133342-92-4

SMILES : COc1c(c2c(CCC(O2)c3cc(c(c(c3O)OC)OC)OC)cc1)OC

CHEM :

MOL FOR: C20 H24 O7

MOL WT : 376.41

------------------------------ 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) = 3.57

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

Boiling Pt (deg C): 476.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 201.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.16E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.88E-008 (Modified Grain method)

Subcooled liquid VP: 1.58E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.11E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.819

log Kow used: 3.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.0157 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.25E-015 atm-m3/mole (1.27E-010 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: 2.801E-011 atm-m3/mole (2.838E-006 Pa-m3/mole)

VP: 2.16E-010 mm Hg (source: MPBPVP)

WS: 3.82 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.57 (KowWin est)

Log Kaw used: -13.292 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.862

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.5303

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0002 (months )

Biowin4 (Primary Survey Model) : 3.7385 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8089

Biowin6 (MITI Non-Linear Model): 0.7141

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0920

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): 2.11E-006 Pa (1.58E-008 mm Hg)

Log Koa (Koawin est ): 16.862

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

Mackay model : 1.42

Octanol/air (Koa) model: 1.79E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.981

Mackay model : 0.991

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 221.4057 E-12 cm3/molecule-sec

Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.580 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.986 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.272E+005 L/kg (MCI method)

Log Koc: 5.967 (MCI method)

Koc : 1508 L/kg (Kow method)

Log Koc: 3.178 (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 = 2.023 (BCF = 105.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1523 days (HL = 0.07042 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.450 (BCF = 28.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.450 (BAF = 28.18)

log Kow used: 3.57 (estimated)

Volatilization from Water:

Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.087E+011 hours (3.786E+010 days)

Half-Life from Model Lake : 9.913E+012 hours (4.131E+011 days)

Removal In Wastewater Treatment:

Total removal: 14.72 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 14.53 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 2.24e-007 1.16 1000

Water 1.69 1.44e+003 1000

Soil 45.7 2.88e+003 1000

Sediment 52.6 1.3e+004 0

Persistence Time: 5.76e+003 hr

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