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CAS Number: 167278-43-5

SMILES : COc1c(c(c(c2c1c3c(o2)c(ccc3)O)OC)OC)O

CHEM :

MOL FOR: C15 H14 O6

MOL WT : 290.27

------------------------------ 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) = 1.97

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

Boiling Pt (deg C): 448.77 (Adapted Stein & Brown method)

Melting Pt (deg C): 188.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.46E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.62E-008 (Modified Grain method)

Subcooled liquid VP: 1.79E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.39E-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): 86.05

log Kow used: 1.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 292.03 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.15E-016 atm-m3/mole (1.16E-011 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: 1.536E-012 atm-m3/mole (1.556E-007 Pa-m3/mole)

VP: 3.46E-010 mm Hg (source: MPBPVP)

WS: 86 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.97 (KowWin est)

Log Kaw used: -14.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.298

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2367

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4961 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7397 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5886

Biowin6 (MITI Non-Linear Model): 0.3797

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0066

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): 2.39E-006 Pa (1.79E-008 mm Hg)

Log Koa (Koawin est ): 16.298

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

Mackay model : 1.26

Octanol/air (Koa) model: 4.88E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.978

Mackay model : 0.99

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 202.7688 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.633 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.984 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.144E+004 L/kg (MCI method)

Log Koc: 4.331 (MCI method)

Koc : 288.6 L/kg (Kow method)

Log Koc: 2.460 (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 = 0.966 (BCF = 9.239 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.8085 days (HL = 0.001554 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.331 (BCF = 2.142)

Log BAF Arnot-Gobas method (upper trophic) = 0.331 (BAF = 2.142)

log Kow used: 1.97 (estimated)

Volatilization from Water:

Henry LC: 1.15E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.674E+012 hours (3.614E+011 days)

Half-Life from Model Lake : 9.462E+013 hours (3.943E+012 days)

Removal In Wastewater Treatment:

Total removal: 2.22 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.12 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 4.81e-008 1.27 1000

Water 9.33 900 1000

Soil 79.2 1.8e+003 1000

Sediment 11.5 8.1e+003 0

Persistence Time: 2.07e+003 hr

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