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CAS Number: 62949-78-4

SMILES : CC(=CCC1=C(Oc2cc(cc(c2C1(=O))O)O)c3c(c4c(cc3)OC(C=C4)(C)C)O)C

CHEM :

MOL FOR: C25 H24 O6

MOL WT : 420.47

------------------------------ 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) = 6.86

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

Boiling Pt (deg C): 592.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 256.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.97E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 3.96E-013 (Modified Grain method)

Subcooled liquid VP: 9.85E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.31E-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): 0.01202

log Kow used: 6.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.054804 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 : 7.20E-018 atm-m3/mole (7.30E-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: 1.367E-013 atm-m3/mole (1.385E-008 Pa-m3/mole)

VP: 2.97E-015 mm Hg (source: MPBPVP)

WS: 0.012 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.86 (KowWin est)

Log Kaw used: -15.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.391

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9815

Biowin2 (Non-Linear Model) : 0.8894

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0883 (months )

Biowin4 (Primary Survey Model) : 3.3388 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3322

Biowin6 (MITI Non-Linear Model): 0.0393

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1864

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): 1.31E-010 Pa (9.85E-013 mm Hg)

Log Koa (Koawin est ): 22.391

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

Mackay model : 2.28E+004

Octanol/air (Koa) model: 6.04E+009

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 = 384.3780 E-12 cm3/molecule-sec

Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.035 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 113.349991 E-17 cm3/molecule-sec

Half-Life = 0.010 Days (at 7E11 mol/cm3)

Half-Life = 14.559 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 : 2.619E+005 L/kg (MCI method)

Log Koc: 5.418 (MCI method)

Koc : 3.369E+005 L/kg (Kow method)

Log Koc: 5.528 (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 = 3.608 (BCF = 4059 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0360 days (HL = 0.9204 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.185 (BCF = 153.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.292 (BAF = 195.7)

log Kow used: 6.86 (estimated)

Volatilization from Water:

Henry LC: 7.2E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.667E+014 hours (6.948E+012 days)

Half-Life from Model Lake : 1.819E+015 hours (7.579E+013 days)

Removal In Wastewater Treatment:

Total removal: 93.77 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.00 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 3.28e-005 0.178 1000

Water 3.36 1.44e+003 1000

Soil 56.5 2.88e+003 1000

Sediment 40.2 1.3e+004 0

Persistence Time: 4.62e+003 hr

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