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CAS Number: 62949-78-4
SMILES : CC(=CCC1=C(Oc2cc(cc(c2C1(=O))O)O)c3c(c4c(cc3)OC(C=C4)(C)C)O)C
CHEM :
MOL FOR: C25 H24 O6
MOL WT : 420.47
------------------------------ 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) = 6.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 592.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 256.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.97E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 3.96E-013 (Modified Grain method)
Subcooled liquid VP: 9.85E-013 mm Hg (25 deg C, Mod-Grain method)
: 1.31E-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): 0.01202
log Kow used: 6.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.054804 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 : 7.20E-018 atm-m3/mole (7.30E-013 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: 1.367E-013 atm-m3/mole (1.385E-008 Pa-m3/mole)
VP: 2.97E-015 mm Hg (source: MPBPVP)
WS: 0.012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.86 (KowWin est)
Log Kaw used: -15.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.391
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9815
Biowin2 (Non-Linear Model) : 0.8894
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0883 (months )
Biowin4 (Primary Survey Model) : 3.3388 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3322
Biowin6 (MITI Non-Linear Model): 0.0393
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1864
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): 1.31E-010 Pa (9.85E-013 mm Hg)
Log Koa (Koawin est ): 22.391
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E+004
Octanol/air (Koa) model: 6.04E+009
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 = 384.3780 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.035 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 113.349991 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.559 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 : 2.619E+005 L/kg (MCI method)
Log Koc: 5.418 (MCI method)
Koc : 3.369E+005 L/kg (Kow method)
Log Koc: 5.528 (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 = 3.608 (BCF = 4059 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0360 days (HL = 0.9204 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.185 (BCF = 153.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.292 (BAF = 195.7)
log Kow used: 6.86 (estimated)
Volatilization from Water:
Henry LC: 7.2E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.667E+014 hours (6.948E+012 days)
Half-Life from Model Lake : 1.819E+015 hours (7.579E+013 days)
Removal In Wastewater Treatment:
Total removal: 93.77 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.00 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 3.28e-005 0.178 1000
Water 3.36 1.44e+003 1000
Soil 56.5 2.88e+003 1000
Sediment 40.2 1.3e+004 0
Persistence Time: 4.62e+003 hr