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CAS Number: 292167-36-3
SMILES : CC(C)C(CCC(C)(C1CCC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O)(
CO)O
CHEM :
MOL FOR: C31 H52 O7
MOL WT : 536.76
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 659.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 287.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.62E-020 (Modified Grain method)
VP (Pa, 25 deg C) : 1.28E-017 (Modified Grain method)
Subcooled liquid VP: 7.79E-017 mm Hg (25 deg C, Mod-Grain method)
: 1.04E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9073
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2163 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-015 atm-m3/mole (2.24E-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: 7.488E-020 atm-m3/mole (7.588E-015 Pa-m3/mole)
VP: 9.62E-020 mm Hg (source: MPBPVP)
WS: 0.907 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -13.044 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.624
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2466
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3727 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7732 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5733
Biowin6 (MITI Non-Linear Model): 0.0299
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2466
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): 1.04E-014 Pa (7.79E-017 mm Hg)
Log Koa (Koawin est ): 16.624
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.89E+008
Octanol/air (Koa) model: 1.03E+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 = 74.9040 E-12 cm3/molecule-sec
Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.714 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.655E+005 L/kg (MCI method)
Log Koc: 5.424 (MCI method)
Koc : 20.56 L/kg (Kow method)
Log Koc: 1.313 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0118 days (HL = 0.9732 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.306 (BCF = 202.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.306 (BAF = 202.1)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 2.21E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.138E+011 hours (2.557E+010 days)
Half-Life from Model Lake : 6.696E+012 hours (2.79E+011 days)
Removal In Wastewater Treatment:
Total removal: 14.98 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 14.78 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 0.0157 3.43 1000
Water 1.85 4.32e+003 1000
Soil 52.7 8.64e+003 1000
Sediment 45.4 3.89e+004 0
Persistence Time: 8.75e+003 hr