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CAS Number: 256505-51-8
SMILES : CC1CC(OC1(C)CC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(O2)CC3(C)O)
(C)C)C)C)CC(=O)C
CHEM :
MOL FOR: C40 H56 O5
MOL WT : 616.89
------------------------------ 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) = 9.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 662.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 288.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.77E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 2.37E-016 (Modified Grain method)
Subcooled liquid VP: 1.49E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.99E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.113e-006
log Kow used: 9.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00022336 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-015 atm-m3/mole (1.85E-010 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: 3.493E-013 atm-m3/mole (3.539E-008 Pa-m3/mole)
VP: 1.77E-018 mm Hg (source: MPBPVP)
WS: 4.11E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.36 (KowWin est)
Log Kaw used: -13.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 22.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9629
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9251 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2800 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3405
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.6668
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): 1.99E-013 Pa (1.49E-015 mm Hg)
Log Koa (Koawin est ): 22.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.51E+007
Octanol/air (Koa) model: 7.52E+009
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 = 640.6064 E-12 cm3/molecule-sec
Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.022 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 21.059999 E-17 cm3/molecule-sec
Half-Life = 0.054 Days (at 7E11 mol/cm3)
Half-Life = 1.306 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 : 1.488E+006 L/kg (MCI method)
Log Koc: 6.173 (MCI method)
Koc : 7.961E+005 L/kg (Kow method)
Log Koc: 5.901 (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 = 2.969 (BCF = 931 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.8164 days (HL = 655.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.335 (BCF = 216.2)
Log BAF Arnot-Gobas method (upper trophic) = 5.971 (BAF = 9.345e+005)
log Kow used: 9.36 (estimated)
Volatilization from Water:
Henry LC: 1.83E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.946E+011 hours (3.311E+010 days)
Half-Life from Model Lake : 8.669E+012 hours (3.612E+011 days)
Removal In Wastewater Treatment:
Total removal: 94.03 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 0.00294 0.307 1000
Water 5.56 4.32e+003 1000
Soil 85.3 8.64e+003 1000
Sediment 9.1 3.89e+004 0
Persistence Time: 4.92e+003 hr