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CAS Number: 223591-26-2
SMILES : c1cc(ccc1C=Cc2cc(cc3c2c(c(o3)c4ccc(cc4)O)c5cc(cc(c5)O)O)O)O
CHEM :
MOL FOR: C28 H20 O6
MOL WT : 452.47
------------------------------ 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) = 6.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 718.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 314.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.37E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 9.82E-018 (Modified Grain method)
Subcooled liquid VP: 1.33E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.78E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02789
log Kow used: 6.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00060319 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.13E-027 atm-m3/mole (1.14E-022 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: 1.573E-018 atm-m3/mole (1.594E-013 Pa-m3/mole)
VP: 7.37E-020 mm Hg (source: MPBPVP)
WS: 0.0279 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.20 (KowWin est)
Log Kaw used: -25.335 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 31.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1112
Biowin2 (Non-Linear Model) : 0.7552
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4812 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3934 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1936
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1479
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): 1.77E-014 Pa (1.33E-016 mm Hg)
Log Koa (Koawin est ): 31.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E+008
Octanol/air (Koa) model: 8.41E+018
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 = 406.3928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 413.9928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 18.950 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 18.602 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (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 : 4.462E+008 L/kg (MCI method)
Log Koc: 8.649 (MCI method)
Koc : 1.544E+005 L/kg (Kow method)
Log Koc: 5.189 (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 = 3.756 (BCF = 5698 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2459 days (HL = 0.005677 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.989 (BCF = 9.756)
Log BAF Arnot-Gobas method (upper trophic) = 0.989 (BAF = 9.757)
log Kow used: 6.20 (estimated)
Volatilization from Water:
Henry LC: 1.13E-027 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.102E+024 hours (4.592E+022 days)
Half-Life from Model Lake : 1.202E+025 hours (5.01E+023 days)
Removal In Wastewater Treatment:
Total removal: 92.84 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.07 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 6.17e-011 0.49 1000
Water 1.48 900 1000
Soil 39.6 1.8e+003 1000
Sediment 58.9 8.1e+003 0
Persistence Time: 4.15e+003 hr