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CAS Number: 139921-73-6
SMILES : CC(=C)c1c2c(c3c(c1)C(=O)c4c(cc5c(c4O3)C=CC(O5)(C)C)O)C(=O)C=C(C2(=O))
OC
CHEM :
MOL FOR: C26 H20 O7
MOL WT : 444.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 6.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 613.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.63E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 7.5E-013 (Modified Grain method)
Subcooled liquid VP: 2.44E-012 mm Hg (25 deg C, Mod-Grain method)
: 3.25E-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): 0.002368
log Kow used: 6.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.02556 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Vinyl/Allyl Ethers
Quinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-016 atm-m3/mole (1.38E-011 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: 1.390E-012 atm-m3/mole (1.409E-007 Pa-m3/mole)
VP: 5.63E-015 mm Hg (source: MPBPVP)
WS: 0.00237 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.21 (KowWin est)
Log Kaw used: -14.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4048
Biowin2 (Non-Linear Model) : 0.0120
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8689 (months )
Biowin4 (Primary Survey Model) : 3.1706 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3159
Biowin6 (MITI Non-Linear Model): 0.0195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3711
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): 3.25E-010 Pa (2.44E-012 mm Hg)
Log Koa (Koawin est ): 20.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.22E+003
Octanol/air (Koa) model: 7.16E+007
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 = 323.6964 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.791 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 16.625000 E-17 cm3/molecule-sec
Half-Life = 0.069 Days (at 7E11 mol/cm3)
Half-Life = 1.654 Hrs
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 : 1.235E+006 L/kg (MCI method)
Log Koc: 6.092 (MCI method)
Koc : 2.466E+005 L/kg (Kow method)
Log Koc: 5.392 (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 = 3.180 (BCF = 1512 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8222 days (HL = 0.01506 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.986 (BCF = 9.685)
Log BAF Arnot-Gobas method (upper trophic) = 0.986 (BAF = 9.685)
log Kow used: 6.21 (estimated)
Volatilization from Water:
Henry LC: 1.36E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.076E+012 hours (3.782E+011 days)
Half-Life from Model Lake : 9.901E+013 hours (4.125E+012 days)
Removal In Wastewater Treatment:
Total removal: 92.87 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.10 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 0.000205 0.536 1000
Water 1.6 1.44e+003 1000
Soil 44.5 2.88e+003 1000
Sediment 53.9 1.3e+004 0
Persistence Time: 5.78e+003 hr