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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:
Diketones
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