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CAS Number: 114892-44-3

SMILES : CC(C(c1cc(c(c(c1)OC)OC)OC)O)Oc2c(cc(cc2OC)C=CCO)OC

CHEM :

MOL FOR: C23 H30 O8

MOL WT : 434.49

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 543.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 232.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.43E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.91E-012 (Modified Grain method)

Subcooled liquid VP: 2.48E-012 mm Hg (25 deg C, Mod-Grain method)

: 3.3E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 18.39

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.3095 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

Vinyl/Allyl Alcohols

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

Bond Method : 3.53E-017 atm-m3/mole (3.58E-012 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: 4.445E-016 atm-m3/mole (4.504E-011 Pa-m3/mole)

VP: 1.43E-014 mm Hg (source: MPBPVP)

WS: 18.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -14.841 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.191

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.6496

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2102 (months )

Biowin4 (Primary Survey Model) : 3.9425 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9499

Biowin6 (MITI Non-Linear Model): 0.7637

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0567

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): 3.31E-010 Pa (2.48E-012 mm Hg)

Log Koa (Koawin est ): 17.191

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

Mackay model : 9.07E+003

Octanol/air (Koa) model: 3.81E+004

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 = 287.1718 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 294.7718 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 26.817 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 26.126 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]

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 : 2.446E+004 L/kg (MCI method)

Log Koc: 4.388 (MCI method)

Koc : 32.65 L/kg (Kow method)

Log Koc: 1.514 (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 = 0.961 (BCF = 9.151 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2203 days (HL = 0.06022 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.045 (BCF = 11.1)

Log BAF Arnot-Gobas method (upper trophic) = 1.045 (BAF = 11.1)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 3.53E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.457E+013 hours (1.441E+012 days)

Half-Life from Model Lake : 3.772E+014 hours (1.571E+013 days)

Removal In Wastewater Treatment:

Total removal: 2.73 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.64 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 8.1e-005 0.732 1000

Water 6.96 1.44e+003 1000

Soil 80.1 2.88e+003 1000

Sediment 12.9 1.3e+004 0

Persistence Time: 3.27e+003 hr

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