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CAS Number: 175617-23-9
SMILES : CC(=CCCC(=CCc1c2c(c(c(c1O)O)CC=C(C)C)C(=O)c3c(cc(cc3O2)O)O)C)C
CHEM :
MOL FOR: C28 H32 O6
MOL WT : 464.56
------------------------------ 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) = 9.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 282.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.86E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.81E-015 (Modified Grain method)
Subcooled liquid VP: 1.99E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.65E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.844e-006
log Kow used: 9.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9062e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.54E-018 atm-m3/mole (1.56E-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: 9.481E-012 atm-m3/mole (9.606E-007 Pa-m3/mole)
VP: 2.86E-017 mm Hg (source: MPBPVP)
WS: 1.84E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.70 (KowWin est)
Log Kaw used: -16.201 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2377
Biowin2 (Non-Linear Model) : 0.9524
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1678 (months )
Biowin4 (Primary Survey Model) : 3.2541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0756
Biowin6 (MITI Non-Linear Model): 0.0032
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0558
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): 2.65E-012 Pa (1.99E-014 mm Hg)
Log Koa (Koawin est ): 25.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.13E+006
Octanol/air (Koa) model: 1.95E+013
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 = 466.1057 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.522 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 129.000000 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.793 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 : 2.68E+007 L/kg (MCI method)
Log Koc: 7.428 (MCI method)
Koc : 1.424E+007 L/kg (Kow method)
Log Koc: 7.153 (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 = 2.215 (BCF = 164.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2564 days (HL = 0.05541 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.039 (BCF = 0.9149)
Log BAF Arnot-Gobas method (upper trophic) = -0.039 (BAF = 0.915)
log Kow used: 9.70 (estimated)
Volatilization from Water:
Henry LC: 1.54E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.194E+014 hours (3.414E+013 days)
Half-Life from Model Lake : 8.939E+015 hours (3.725E+014 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.00039 0.154 1000
Water 4.6 1.44e+003 1000
Soil 61.5 2.88e+003 1000
Sediment 33.9 1.3e+004 0
Persistence Time: 3.87e+003 hr