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CAS Number: 171499-81-3
SMILES : CC1=CC(OC1(=O))CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)O)C)O
C(=O)C
CHEM :
MOL FOR: C32 H48 O7
MOL WT : 544.73
------------------------------ 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) = 5.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 644.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 280.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.77E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.17E-015 (Modified Grain method)
Subcooled liquid VP: 5.77E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.69E-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): 0.02667
log Kow used: 5.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00139 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Methacrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-013 atm-m3/mole (4.05E-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: 2.357E-016 atm-m3/mole (2.388E-011 Pa-m3/mole)
VP: 8.77E-018 mm Hg (source: MPBPVP)
WS: 0.0267 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.45 (KowWin est)
Log Kaw used: -10.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.237
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4338
Biowin2 (Non-Linear Model) : 0.8503
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2644 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7315
Biowin6 (MITI Non-Linear Model): 0.1649
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5516
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): 7.69E-013 Pa (5.77E-015 mm Hg)
Log Koa (Koawin est ): 16.237
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.9E+006
Octanol/air (Koa) model: 4.24E+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 = 74.0426 E-12 cm3/molecule-sec
Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.733 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 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 : 1.417E+006 L/kg (MCI method)
Log Koc: 6.151 (MCI method)
Koc : 2495 L/kg (Kow method)
Log Koc: 3.397 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.276E-002 L/mol-sec
Kb Half-Life at pH 8: 1.722 years
Kb Half-Life at pH 7: 17.218 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.260 (BCF = 1820 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6450 days (HL = 0.02265 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.082 (BCF = 12.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.082 (BAF = 12.08)
log Kow used: 5.45 (estimated)
Volatilization from Water:
Henry LC: 3.99E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.425E+009 hours (1.427E+008 days)
Half-Life from Model Lake : 3.736E+010 hours (1.557E+009 days)
Removal In Wastewater Treatment:
Total removal: 87.62 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.88 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 0.00756 1.79 1000
Water 0.964 4.32e+003 1000
Soil 42.7 8.64e+003 1000
Sediment 56.4 3.89e+004 0
Persistence Time: 1.03e+004 hr