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CAS Number: 75206-90-5
SMILES : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1)C)C(=O)O)C(=O
)OC
CHEM :
MOL FOR: C31 H48 O6
MOL WT : 516.72
------------------------------ 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) = 5.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 599.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 1.38E-014 (Modified Grain method)
Subcooled liquid VP: 3.74E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.99E-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): 0.01342
log Kow used: 5.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.8826 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.34E-014 atm-m3/mole (6.42E-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: 5.269E-015 atm-m3/mole (5.339E-010 Pa-m3/mole)
VP: 1.04E-016 mm Hg (source: MPBPVP)
WS: 0.0134 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.87 (KowWin est)
Log Kaw used: -11.586 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.456
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0377
Biowin2 (Non-Linear Model) : 0.0004
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6093 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.0550 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6766
Biowin6 (MITI Non-Linear Model): 0.0594
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.0585
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): 4.99E-012 Pa (3.74E-014 mm Hg)
Log Koa (Koawin est ): 17.456
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.02E+005
Octanol/air (Koa) model: 7.01E+004
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 = 132.0749 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.972 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 : 8345 L/kg (MCI method)
Log Koc: 3.921 (MCI method)
Koc : 326.7 L/kg (Kow method)
Log Koc: 2.514 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec
Kb Half-Life at pH 8: 1.813 years
Kb Half-Life at pH 7: 18.126 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) = 0.9031 days (HL = 7.999 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.411 (BCF = 2574)
Log BAF Arnot-Gobas method (upper trophic) = 3.876 (BAF = 7509)
log Kow used: 5.87 (estimated)
Volatilization from Water:
Henry LC: 6.34E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.099E+010 hours (8.747E+008 days)
Half-Life from Model Lake : 2.29E+011 hours (9.542E+009 days)
Removal In Wastewater Treatment:
Total removal: 91.51 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.75 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 0.0118 1.28 1000
Water 5.91 4.32e+003 1000
Soil 88.7 8.64e+003 1000
Sediment 5.42 3.89e+004 0
Persistence Time: 4.83e+003 hr