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CAS Number: 145643-96-5
SMILES : CC(=CC1C2=C(c3c(O1)cc(cc3)O)Oc4cc(cc(c4C2(=O))O)O)C
CHEM :
MOL FOR: C20 H16 O6
MOL WT : 352.35
------------------------------ 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) = 4.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 537.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 230.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.84E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.79E-011 (Modified Grain method)
Subcooled liquid VP: 4.55E-011 mm Hg (25 deg C, Mod-Grain method)
: 6.07E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.682
log Kow used: 4.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6641 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 : 5.09E-018 atm-m3/mole (5.15E-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: 4.909E-014 atm-m3/mole (4.974E-009 Pa-m3/mole)
VP: 2.84E-013 mm Hg (source: MPBPVP)
WS: 2.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.60 (KowWin est)
Log Kaw used: -15.682 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.282
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1979
Biowin2 (Non-Linear Model) : 0.9916
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4510 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5905 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4253
Biowin6 (MITI Non-Linear Model): 0.1031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3720
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): 6.07E-009 Pa (4.55E-011 mm Hg)
Log Koa (Koawin est ): 20.282
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 495
Octanol/air (Koa) model: 4.7E+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 = 337.9260 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.789 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 111.250000 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.834 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 : 1.815E+004 L/kg (MCI method)
Log Koc: 4.259 (MCI method)
Koc : 1.894E+004 L/kg (Kow method)
Log Koc: 4.277 (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 = 2.118 (BCF = 131.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2031 days (HL = 0.06264 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.435 (BCF = 27.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.435 (BAF = 27.22)
log Kow used: 4.60 (estimated)
Volatilization from Water:
Henry LC: 5.09E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.159E+014 hours (8.996E+012 days)
Half-Life from Model Lake : 2.355E+015 hours (9.814E+013 days)
Removal In Wastewater Treatment:
Total removal: 61.17 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 60.61 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 1.01e-006 0.187 1000
Water 9.58 900 1000
Soil 80.4 1.8e+003 1000
Sediment 10 8.1e+003 0
Persistence Time: 2.04e+003 hr