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CAS Number: 28526-44-5
SMILES : CC1=C(C(CC(C1)O)(C)C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CC(CC
2(C)C)O)C)C)CO
CHEM :
MOL FOR: C40 H56 O4
MOL WT : 600.89
------------------------------ 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) = 11.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 716.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 313.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.96E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 6.62E-020 (Modified Grain method)
Subcooled liquid VP: 8.64E-019 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.296e-008
log Kow used: 11.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.9492e-005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-009 atm-m3/mole (1.91E-004 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: 3.026E-014 atm-m3/mole (3.066E-009 Pa-m3/mole)
VP: 4.96E-022 mm Hg (source: MPBPVP)
WS: 1.3E-008 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.81 (KowWin est)
Log Kaw used: -7.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.922
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5766
Biowin2 (Non-Linear Model) : 0.0023
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9045 (months )
Biowin4 (Primary Survey Model) : 3.0400 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0596
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6876
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): 1.15E-016 Pa (8.64E-019 mm Hg)
Log Koa (Koawin est ): 18.922
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.6E+010
Octanol/air (Koa) model: 2.05E+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 = 710.3093 E-12 cm3/molecule-sec
Half-Life = 0.015 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.842 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 107.991867 E-17 cm3/molecule-sec
Half-Life = 0.011 Days (at 7E11 mol/cm3)
Half-Life = 15.281 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 : 3.532E+007 L/kg (MCI method)
Log Koc: 7.548 (MCI method)
Koc : 6.765E+006 L/kg (Kow method)
Log Koc: 6.830 (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 = 1.766 (BCF = 58.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.4567 days (HL = 2863 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.308 (BCF = 2.034)
Log BAF Arnot-Gobas method (upper trophic) = 3.749 (BAF = 5611)
log Kow used: 11.81 (estimated)
Volatilization from Water:
Henry LC: 1.89E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.594E+005 hours (3.164E+004 days)
Half-Life from Model Lake : 8.284E+006 hours (3.452E+005 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 0.00435 0.149 1000
Water 13.7 1.44e+003 1000
Soil 85.1 2.88e+003 1000
Sediment 1.2 1.3e+004 0
Persistence Time: 1.64e+003 hr