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CAS Number: 135023-20-0

SMILES : CC1(C=Cc2c3c(c(cc2O1)O)C(=O)C4=C(O3)c5c6C(C4)C(Oc6c(cc5O)OC)(C)C)C

CHEM :

MOL FOR: C26 H24 O7

MOL WT : 448.48

------------------------------ 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) = 6.47

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

Boiling Pt (deg C): 591.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 255.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.27E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 4.36E-013 (Modified Grain method)

Subcooled liquid VP: 1.07E-012 mm Hg (25 deg C, Mod-Grain method)

: 1.42E-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): 0.01711

log Kow used: 6.47 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.018316 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 2.84E-017 atm-m3/mole (2.88E-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: 1.128E-013 atm-m3/mole (1.143E-008 Pa-m3/mole)

VP: 3.27E-015 mm Hg (source: MPBPVP)

WS: 0.0171 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.47 (KowWin est)

Log Kaw used: -14.935 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.405

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9869

Biowin2 (Non-Linear Model) : 0.9841

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.5668 (recalcitrant)

Biowin4 (Primary Survey Model) : 3.1909 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5811

Biowin6 (MITI Non-Linear Model): 0.1640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2879

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): 1.43E-010 Pa (1.07E-012 mm Hg)

Log Koa (Koawin est ): 21.405

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

Mackay model : 2.1E+004

Octanol/air (Koa) model: 6.24E+008

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 = 304.4075 E-12 cm3/molecule-sec

Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.299 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 70.349991 E-17 cm3/molecule-sec

Half-Life = 0.016 Days (at 7E11 mol/cm3)

Half-Life = 23.458 Min

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 : 1.024E+006 L/kg (MCI method)

Log Koc: 6.010 (MCI method)

Koc : 1.396E+005 L/kg (Kow method)

Log Koc: 5.145 (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 = 3.354 (BCF = 2259 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2227 days (HL = 0.05989 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.217 (BCF = 16.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.218 (BAF = 16.5)

log Kow used: 6.47 (estimated)

Volatilization from Water:

Henry LC: 2.84E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.366E+013 hours (1.819E+012 days)

Half-Life from Model Lake : 4.763E+014 hours (1.984E+013 days)

Removal In Wastewater Treatment:

Total removal: 93.39 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.62 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 3.88e-005 0.267 1000

Water 0.874 4.32e+003 1000

Soil 55.9 8.64e+003 1000

Sediment 43.2 3.89e+004 0

Persistence Time: 1.38e+004 hr

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