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CAS Number: 175413-23-7

SMILES : Cc1cc(c(c2c1C(=O)C=C(O2)CC(C)O)C3C(C(C(C(O3)CO)O)O)OC(=O)C=Cc4ccccc4)



MOL FOR: C29 H32 O10

MOL WT : 540.57

------------------------------ EPI SUMMARY (v4.11) --------------------------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.23

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

Boiling Pt (deg C): 726.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 318.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.91E-022 (Modified Grain method)

VP (Pa, 25 deg C) : 2.55E-020 (Modified Grain method)

Subcooled liquid VP: 3.82E-019 mm Hg (25 deg C, Mod-Grain method)

: 5.1E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.876

log Kow used: 2.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 641.79 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

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

Bond Method : 3.26E-023 atm-m3/mole (3.30E-018 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: 2.786E-023 atm-m3/mole (2.823E-018 Pa-m3/mole)

VP: 1.91E-022 mm Hg (source: MPBPVP)

WS: 4.88 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.23 (KowWin est)

Log Kaw used: -20.875 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 23.105

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4053

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5844 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8732 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8002

Biowin6 (MITI Non-Linear Model): 0.1695

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2170

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): 5.09E-017 Pa (3.82E-019 mm Hg)

Log Koa (Koawin est ): 23.105

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

Mackay model : 5.89E+010

Octanol/air (Koa) model: 3.13E+010

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 = 323.0700 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 325.7300 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 23.837 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 23.643 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.737500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 244.933 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 211.909 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 : 1057 L/kg (MCI method)

Log Koc: 3.024 (MCI method)

Koc : 30.69 L/kg (Kow method)

Log Koc: 1.487 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.630E-004 L/mol-sec

Kb Half-Life at pH 8: 83.501 years

Kb Half-Life at pH 7: 835.011 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.298 (BCF = 1.988 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.6269 days (HL = 0.002361 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.489 (BCF = 3.085)

Log BAF Arnot-Gobas method (upper trophic) = 0.489 (BAF = 3.085)

log Kow used: 2.23 (estimated)

Volatilization from Water:

Henry LC: 3.26E-023 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.176E+019 hours (1.74E+018 days)

Half-Life from Model Lake : 4.555E+020 hours (1.898E+019 days)

Removal In Wastewater Treatment:

Total removal: 2.52 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.42 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 0.00137 0.665 1000

Water 12.1 900 1000

Soil 87.2 1.8e+003 1000

Sediment 0.708 8.1e+003 0

Persistence Time: 1.77e+003 hr

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