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CAS Number: 110024-15-2
SMILES : CC(C1CCC2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)O)C)OC)C)C)C(CC=C(C)C(=O)O)OC(
=O)C
CHEM :
MOL FOR: C33 H52 O6
MOL WT : 544.78
------------------------------ 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) = 8.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 595.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.07E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 8.09E-014 (Modified Grain method)
Subcooled liquid VP: 2.07E-013 mm Hg (25 deg C, Mod-Grain method)
: 2.76E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.000304
log Kow used: 8.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0016535 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Vinyl/Allyl Ethers-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.99E-014 atm-m3/mole (4.04E-009 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: 1.431E-012 atm-m3/mole (1.450E-007 Pa-m3/mole)
VP: 6.07E-016 mm Hg (source: MPBPVP)
WS: 0.000304 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.18 (KowWin est)
Log Kaw used: -11.787 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1893
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8029 (months )
Biowin4 (Primary Survey Model) : 3.1822 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1952
Biowin6 (MITI Non-Linear Model): 0.0038
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0444
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): 2.76E-011 Pa (2.07E-013 mm Hg)
Log Koa (Koawin est ): 19.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.09E+005
Octanol/air (Koa) model: 2.28E+007
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 = 191.2250 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.671 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec
Half-Life = 0.077 Days (at 7E11 mol/cm3)
Half-Life = 1.860 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 : 7.815E+004 L/kg (MCI method)
Log Koc: 4.893 (MCI method)
Koc : 1.296E+004 L/kg (Kow method)
Log Koc: 4.113 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4557 days (HL = 28.56 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.506 (BCF = 320.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.257 (BAF = 1.809e+005)
log Kow used: 8.18 (estimated)
Volatilization from Water:
Henry LC: 3.99E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.425E+010 hours (1.427E+009 days)
Half-Life from Model Lake : 3.736E+011 hours (1.557E+010 days)
Removal In Wastewater Treatment:
Total removal: 94.02 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.24 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 0.0197 0.78 1000
Water 12.1 1.44e+003 1000
Soil 79.3 2.88e+003 1000
Sediment 8.66 1.3e+004 0
Persistence Time: 1.81e+003 hr