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CAS Number: 122617-02-1

SMILES : CC(=CCC(C(=CC(CC(=CCOc1cc2c(cc1)C=CC(=O)O2)C)O)C)O)C

CHEM :

MOL FOR: C24 H30 O5

MOL WT : 398.50

------------------------------ 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) = 5.32

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

Boiling Pt (deg C): 550.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 219.21 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.19E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 1.59E-012 (Modified Grain method)

Subcooled liquid VP: 1.41E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.88E-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): 0.08911

log Kow used: 5.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1301 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Ethers

Vinyl/Allyl Alcohols

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

Bond Method : 3.25E-011 atm-m3/mole (3.29E-006 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: 7.002E-014 atm-m3/mole (7.095E-009 Pa-m3/mole)

VP: 1.19E-014 mm Hg (source: MPBPVP)

WS: 0.0891 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.32 (KowWin est)

Log Kaw used: -8.877 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 14.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1814

Biowin2 (Non-Linear Model) : 0.9973

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7206 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8378 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4920

Biowin6 (MITI Non-Linear Model): 0.1777

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2256

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): 1.88E-010 Pa (1.41E-012 mm Hg)

Log Koa (Koawin est ): 14.197

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

Mackay model : 1.6E+004

Octanol/air (Koa) model: 38.6

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 = 318.3531 E-12 cm3/molecule-sec

Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.190 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 131.100006 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 12.588 Min

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 : 1415 L/kg (MCI method)

Log Koc: 3.151 (MCI method)

Koc : 1084 L/kg (Kow method)

Log Koc: 3.035 (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 = 2.923 (BCF = 837.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1575 days (HL = 1.437 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.751 (BCF = 563.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.760 (BAF = 576)

log Kow used: 5.32 (estimated)

Volatilization from Water:

Henry LC: 3.25E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.596E+007 hours (1.498E+006 days)

Half-Life from Model Lake : 3.923E+008 hours (1.635E+007 days)

Removal In Wastewater Treatment:

Total removal: 85.54 percent

Total biodegradation: 0.73 percent

Total sludge adsorption: 84.82 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 0.00747 0.166 1000

Water 18 900 1000

Soil 80.6 1.8e+003 1000

Sediment 1.41 8.1e+003 0

Persistence Time: 1.06e+003 hr

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