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CAS Number: 262857-89-6
SMILES : CC(C)C(=O)C12C3=C(C(=O)C(C1(=O))(CC(C2(CCC(O3)C(C)(C)O)C)CC=C(C)C)CC=
C(C)C)CC=C(C)C
CHEM :
MOL FOR: C35 H52 O5
MOL WT : 552.80
------------------------------ 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) = 9.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 612.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 265.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.33E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.78E-014 (Modified Grain method)
Subcooled liquid VP: 5.76E-014 mm Hg (25 deg C, Mod-Grain method)
: 7.68E-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): 9.681e-006
log Kow used: 9.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013867 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 : 8.50E-015 atm-m3/mole (8.61E-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: 9.993E-012 atm-m3/mole (1.013E-006 Pa-m3/mole)
VP: 1.33E-016 mm Hg (source: MPBPVP)
WS: 9.68E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.41 (KowWin est)
Log Kaw used: -12.459 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 21.869
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5782
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.0530 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.3600 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1026
Biowin6 (MITI Non-Linear Model): 0.0005
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3986
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): 7.68E-012 Pa (5.76E-014 mm Hg)
Log Koa (Koawin est ): 21.869
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.91E+005
Octanol/air (Koa) model: 1.82E+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 = 466.0268 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.525 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 134.687500 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 12.252 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 : 1.047E+007 L/kg (MCI method)
Log Koc: 7.020 (MCI method)
Koc : 3.371E+006 L/kg (Kow method)
Log Koc: 6.528 (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 = 2.942 (BCF = 874.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0167 days (HL = 103.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.808 (BCF = 64.27)
Log BAF Arnot-Gobas method (upper trophic) = 5.174 (BAF = 1.491e+005)
log Kow used: 9.41 (estimated)
Volatilization from Water:
Henry LC: 8.5E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.619E+011 hours (6.748E+009 days)
Half-Life from Model Lake : 1.767E+012 hours (7.361E+010 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 0.0011 0.149 1000
Water 3.41 4.32e+003 1000
Soil 64.7 8.64e+003 1000
Sediment 31.9 3.89e+004 0
Persistence Time: 6.47e+003 hr