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CAS Number: 114394-21-7

SMILES : CC1C(C(OC1c2cc(c(cc2)O)OC)c3cc(c(c(c3)OC)OC)OC)C

CHEM :

MOL FOR: C22 H28 O6

MOL WT : 388.46

------------------------------ 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) = 3.90

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

Boiling Pt (deg C): 478.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 202.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.84E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 2.45E-008 (Modified Grain method)

Subcooled liquid VP: 1.38E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.84E-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): 1.698

log Kow used: 3.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1538 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

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

Bond Method : 1.23E-015 atm-m3/mole (1.25E-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: 5.539E-011 atm-m3/mole (5.612E-006 Pa-m3/mole)

VP: 1.84E-010 mm Hg (source: MPBPVP)

WS: 1.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.90 (KowWin est)

Log Kaw used: -13.299 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.199

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8587

Biowin2 (Non-Linear Model) : 0.9814

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1559 (months )

Biowin4 (Primary Survey Model) : 3.6257 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4520

Biowin6 (MITI Non-Linear Model): 0.1157

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5621

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): 1.84E-006 Pa (1.38E-008 mm Hg)

Log Koa (Koawin est ): 17.199

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

Mackay model : 1.63

Octanol/air (Koa) model: 3.88E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.983

Mackay model : 0.992

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 226.1812 E-12 cm3/molecule-sec

Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.567 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.988 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.91E+005 L/kg (MCI method)

Log Koc: 5.281 (MCI method)

Koc : 1864 L/kg (Kow method)

Log Koc: 3.270 (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 = 2.238 (BCF = 172.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0629 days (HL = 0.08652 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.554 (BCF = 35.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.554 (BAF = 35.85)

log Kow used: 3.90 (estimated)

Volatilization from Water:

Henry LC: 1.23E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.382E+011 hours (3.909E+010 days)

Half-Life from Model Lake : 1.023E+013 hours (4.264E+011 days)

Removal In Wastewater Treatment:

Total removal: 25.72 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 25.43 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 3.14e-007 1.13 1000

Water 3.36 1.44e+003 1000

Soil 56.7 2.88e+003 1000

Sediment 39.9 1.3e+004 0

Persistence Time: 4.64e+003 hr

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