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CAS Num: 000458-37-7

SMILES : O=C(C=Cc(ccc(O)c1OC)c1)CC(=O)C=Cc(ccc(O)c2OC)c2

CHEM : 1,6-Heptadiene-3,5-dione, 1,7-bis(4-hydroxy-3-methoxyphenyl)-

MOL FOR: C21 H20 O6

MOL WT : 368.39

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.29

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

Boiling Pt (deg C): 521.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 222.56 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.08E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 4.1E-010 (Modified Grain method)

MP (exp database): 183 deg C

Subcooled liquid VP: 1.37E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.82E-008 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 7.475

log Kow used: 3.29 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.554 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ketones

Phenols, Poly

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

Bond Method : 7.04E-022 atm-m3/mole (7.14E-017 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: 1.997E-013 atm-m3/mole (2.024E-008 Pa-m3/mole)

VP: 3.08E-012 mm Hg (source: MPBPVP)

WS: 7.47 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.29 (KowWin est)

Log Kaw used: -19.541 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 22.831

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0813

Biowin2 (Non-Linear Model) : 0.9603

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3366 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5054 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4949

Biowin6 (MITI Non-Linear Model): 0.1799

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4301

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): 1.83E-008 Pa (1.37E-010 mm Hg)

Log Koa (Koawin est ): 22.831

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

Mackay model : 164

Octanol/air (Koa) model: 1.66E+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 = 158.1909 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 171.8709 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.811 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.747 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]

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 : 3363 L/kg (MCI method)

Log Koc: 3.527 (MCI method)

Koc : 3816 L/kg (Kow method)

Log Koc: 3.582 (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 v3.00):

Log BCF from regression-based method = 1.836 (BCF = 68.48 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2634 days (HL = 0.05453 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.320 (BCF = 20.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.320 (BAF = 20.92)

log Kow used: 3.29 (estimated)

Volatilization from Water:

Henry LC: 7.04E-022 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.596E+018 hours (6.651E+016 days)

Half-Life from Model Lake : 1.741E+019 hours (7.256E+017 days)

Removal In Wastewater Treatment:

Total removal: 9.07 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.91 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 1.66e-011 1.44 1000

Water 11.1 900 1000

Soil 86.8 1.8e+003 1000

Sediment 2.13 8.1e+003 0

Persistence Time: 1.88e+003 hr

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