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CAS Number: 4178-45-4
SMILES : CC(=CCc1cc(c(c2c1C(=O)c3c(O2)c(c(cc3O)OC)CC=C(C)C)O)OC)C
CHEM :
MOL FOR: C25 H28 O6
MOL WT : 424.50
------------------------------ 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) = 8.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 567.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 244.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.37E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 3.16E-012 (Modified Grain method)
Subcooled liquid VP: 5.64E-012 mm Hg (25 deg C, Mod-Grain method)
: 7.52E-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): 5.494e-005
log Kow used: 8.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0061438 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.16E-013 atm-m3/mole (1.18E-008 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: 2.409E-010 atm-m3/mole (2.441E-005 Pa-m3/mole)
VP: 2.37E-014 mm Hg (source: MPBPVP)
WS: 5.49E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.27 (KowWin est)
Log Kaw used: -11.324 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.594
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2890
Biowin2 (Non-Linear Model) : 0.9981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0273 (months )
Biowin4 (Primary Survey Model) : 3.3867 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2010
Biowin6 (MITI Non-Linear Model): 0.0222
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0808
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): 7.52E-010 Pa (5.64E-012 mm Hg)
Log Koa (Koawin est ): 19.594
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.99E+003
Octanol/air (Koa) model: 9.64E+006
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 = 378.1512 E-12 cm3/molecule-sec
Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 20.365 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 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 : 3.769E+005 L/kg (MCI method)
Log Koc: 5.576 (MCI method)
Koc : 1.382E+006 L/kg (Kow method)
Log Koc: 6.141 (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 = 2.916 (BCF = 824.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6888 days (HL = 0.2048 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.480 (BCF = 3.021)
Log BAF Arnot-Gobas method (upper trophic) = 0.503 (BAF = 3.184)
log Kow used: 8.27 (estimated)
Volatilization from Water:
Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.04E+010 hours (4.333E+008 days)
Half-Life from Model Lake : 1.134E+011 hours (4.727E+009 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00463 0.217 1000
Water 9.12 1.44e+003 1000
Soil 65.5 2.88e+003 1000
Sediment 25.3 1.3e+004 0
Persistence Time: 2.18e+003 hr