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CAS Number: 482-53-1

SMILES : CC(=CCc1c(c2c(c3c1OC(C=C3)(C)C)OC=C(C2(=O))c4ccc(cc4)O)O)C


MOL FOR: C25 H24 O5

MOL WT : 404.47

------------------------------ 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) = 7.34

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

Boiling Pt (deg C): 559.13 (Adapted Stein & Brown method)

Melting Pt (deg C): 240.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.83E-014 (Modified Grain method)

VP (Pa, 25 deg C) : 6.44E-012 (Modified Grain method)

Subcooled liquid VP: 1.03E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.37E-009 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.005882

log Kow used: 7.34 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.052719 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 : 4.88E-014 atm-m3/mole (4.94E-009 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: 4.370E-012 atm-m3/mole (4.428E-007 Pa-m3/mole)

VP: 4.83E-014 mm Hg (source: MPBPVP)

WS: 0.00588 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.34 (KowWin est)

Log Kaw used: -11.700 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.040

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9280

Biowin2 (Non-Linear Model) : 0.8787

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9924 (months )

Biowin4 (Primary Survey Model) : 3.2536 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2167

Biowin6 (MITI Non-Linear Model): 0.0230

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4885

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): 1.37E-009 Pa (1.03E-011 mm Hg)

Log Koa (Koawin est ): 19.040

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

Mackay model : 2.18E+003

Octanol/air (Koa) model: 2.69E+006

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 = 376.1530 E-12 cm3/molecule-sec

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

Half-Life = 20.473 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 55.599998 E-17 cm3/molecule-sec

Half-Life = 0.021 Days (at 7E11 mol/cm3)

Half-Life = 29.681 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 : 2.039E+005 L/kg (MCI method)

Log Koc: 5.310 (MCI method)

Koc : 4.229E+005 L/kg (Kow method)

Log Koc: 5.626 (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 = 3.372 (BCF = 2355 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0440 days (HL = 1.107 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.919 (BCF = 82.98)

Log BAF Arnot-Gobas method (upper trophic) = 2.201 (BAF = 158.9)

log Kow used: 7.34 (estimated)

Volatilization from Water:

Henry LC: 4.88E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.413E+010 hours (1.005E+009 days)

Half-Life from Model Lake : 2.632E+011 hours (1.097E+010 days)

Removal In Wastewater Treatment:

Total removal: 93.95 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.17 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 0.00409 0.287 1000

Water 5.91 1.44e+003 1000

Soil 53.9 2.88e+003 1000

Sediment 40.2 1.3e+004 0

Persistence Time: 2.89e+003 hr

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