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CAS Number: 19866-02-5
SMILES : O=C2C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C#CC1=C(C(=O)C(O)CC1(C)C)C)C)C)C
)C)C(C)(C)CC2O)C
CHEM :
MOL FOR: C40 H50 O4
MOL WT : 594.84
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 12.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 726.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 318.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.13E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 1.51E-019 (Modified Grain method)
Subcooled liquid VP: 2.26E-018 mm Hg (25 deg C, Mod-Grain method)
: 3.01E-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): 2.178e-009
log Kow used: 12.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9484e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.70E-005 atm-m3/mole (1.72E+000 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: 4.061E-013 atm-m3/mole (4.115E-008 Pa-m3/mole)
VP: 1.13E-021 mm Hg (source: MPBPVP)
WS: 2.18E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 12.77 (KowWin est)
Log Kaw used: -3.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.928
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4276
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7354 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8971 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2218
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1898
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): 3.01E-016 Pa (2.26E-018 mm Hg)
Log Koa (Koawin est ): 15.928
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.96E+009
Octanol/air (Koa) model: 2.08E+003
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 = 782.1860 E-12 cm3/molecule-sec
Half-Life = 0.014 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.846 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 22.200500 E-17 cm3/molecule-sec
Half-Life = 0.052 Days (at 7E11 mol/cm3)
Half-Life = 1.239 Hrs
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 : 2.345E+006 L/kg (MCI method)
Log Koc: 6.370 (MCI method)
Koc : 3.605E+007 L/kg (Kow method)
Log Koc: 7.557 (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 = 1.299 (BCF = 19.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.6359 days (HL = 4324 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)
Log BAF Arnot-Gobas method (upper trophic) = 2.820 (BAF = 661.3)
log Kow used: 12.77 (estimated)
Volatilization from Water:
Henry LC: 1.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 86.49 hours (3.604 days)
Half-Life from Model Lake : 1148 hours (47.83 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 0.00274 0.259 1000
Water 6.43 4.32e+003 1000
Soil 93.6 8.64e+003 1000
Sediment 0.00664 3.89e+004 0
Persistence Time: 4.48e+003 hr