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CAS Number: 128700-98-1

SMILES : COc1cc(cc(c1O)OC)CCC=CC(=O)CCc2cc(c(cc2)O)OC

CHEM :

MOL FOR: C22 H26 O6

MOL WT : 386.45

------------------------------ 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) = 3.73

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

Boiling Pt (deg C): 518.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 221.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.73E-010 (Modified Grain method)

Subcooled liquid VP: 1.63E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.17E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.409

log Kow used: 3.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.73146 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Phenols, Poly

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

Bond Method : 1.05E-018 atm-m3/mole (1.07E-013 Pa-m3/mole)

Group Method: 1.14E-016 atm-m3/mole (1.16E-011 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.744E-013 atm-m3/mole (2.780E-008 Pa-m3/mole)

VP: 1.3E-012 mm Hg (source: MPBPVP)

WS: 2.41 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.73 (KowWin est)

Log Kaw used: -16.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.097

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3071

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1114 (months )

Biowin4 (Primary Survey Model) : 3.4416 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4365

Biowin6 (MITI Non-Linear Model): 0.1785

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0852

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): 2.17E-008 Pa (1.63E-010 mm Hg)

Log Koa (Koawin est ): 20.097

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

Mackay model : 138

Octanol/air (Koa) model: 3.07E+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 = 260.3307 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 267.1707 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 29.582 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 28.825 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 8.81E+004 L/kg (MCI method)

Log Koc: 4.945 (MCI method)

Koc : 4260 L/kg (Kow method)

Log Koc: 3.629 (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 = 2.130 (BCF = 134.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5736 days (HL = 0.0267 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.075 (BCF = 11.88)

Log BAF Arnot-Gobas method (upper trophic) = 1.075 (BAF = 11.88)

log Kow used: 3.73 (estimated)

Volatilization from Water:

Henry LC: 1.14E-016 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.01E+013 hours (4.207E+011 days)

Half-Life from Model Lake : 1.101E+014 hours (4.589E+012 days)

Removal In Wastewater Treatment:

Total removal: 19.41 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 19.17 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 3.08e-006 0.966 1000

Water 4.74 1.44e+003 1000

Soil 65.8 2.88e+003 1000

Sediment 29.5 1.3e+004 0

Persistence Time: 4e+003 hr

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