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CAS Number: 19697-86-0

SMILES : CC(=O)Oc1c(cc(cc1)C=CC(=O)CC(=O)C=Cc2cc(c(cc2)OC(=O)C)OC)OC


MOL FOR: C25 H24 O8

MOL WT : 452.46

------------------------------ 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) = 3.95

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

Boiling Pt (deg C): 533.65 (Adapted Stein & Brown method)

Melting Pt (deg C): 216.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.49E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 4.65E-009 (Modified Grain method)

Subcooled liquid VP: 3.83E-009 mm Hg (25 deg C, Mod-Grain method)

: 5.1E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.6054

log Kow used: 3.95 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.13725 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:



Vinyl/Allyl Ketones

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

Bond Method : 9.42E-018 atm-m3/mole (9.54E-013 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: 3.432E-011 atm-m3/mole (3.477E-006 Pa-m3/mole)

VP: 3.49E-011 mm Hg (source: MPBPVP)

WS: 0.605 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.95 (KowWin est)

Log Kaw used: -15.414 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.364

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1580

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3185 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7627 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8046

Biowin6 (MITI Non-Linear Model): 0.5026

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4069

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): 5.11E-007 Pa (3.83E-009 mm Hg)

Log Koa (Koawin est ): 19.364

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

Mackay model : 5.87

Octanol/air (Koa) model: 5.68E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.995

Mackay model : 0.998

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 133.4884 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 147.1685 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.997 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 379.5 L/kg (MCI method)

Log Koc: 2.579 (MCI method)

Koc : 3033 L/kg (Kow method)

Log Koc: 3.482 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.538E+000 L/mol-sec

Kb Half-Life at pH 8: 3.161 days

Kb Half-Life at pH 7: 31.612 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.275 (BCF = 188.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3597 days (HL = 0.04369 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.279 (BCF = 18.99)

Log BAF Arnot-Gobas method (upper trophic) = 1.279 (BAF = 18.99)

log Kow used: 3.95 (estimated)

Volatilization from Water:

Henry LC: 9.42E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.322E+014 hours (5.509E+012 days)

Half-Life from Model Lake : 1.442E+015 hours (6.009E+013 days)

Removal In Wastewater Treatment:

Total removal: 27.83 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 27.53 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 2.4e-008 1.68 1000

Water 13 900 1000

Soil 86.8 1.8e+003 1000

Sediment 0.274 8.1e+003 0

Persistence Time: 1.77e+003 hr

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