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CAS Number: 59219-65-7
SMILES : O(C2C(C)C3CC(C1=CC(C)(C(O)CO)CCC1C3(C)CC2)C)C4OC(C(O)C(O)C4O)CO
CHEM :
MOL FOR: C26 H44 O8
MOL WT : 484.64
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 647.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.05E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 4.07E-017 (Modified Grain method)
Subcooled liquid VP: 2.09E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.79E-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): 60.74
log Kow used: 1.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3127e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.04E-016 atm-m3/mole (4.09E-011 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: 3.202E-021 atm-m3/mole (3.244E-016 Pa-m3/mole)
VP: 3.05E-019 mm Hg (source: MPBPVP)
WS: 60.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (KowWin est)
Log Kaw used: -13.782 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.152
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4066
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6464 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5989 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6544
Biowin6 (MITI Non-Linear Model): 0.0163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2615
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): 2.79E-014 Pa (2.09E-016 mm Hg)
Log Koa (Koawin est ): 15.152
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E+008
Octanol/air (Koa) model: 348
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 = 201.0136 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 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 : 3.483E+004 L/kg (MCI method)
Log Koc: 4.542 (MCI method)
Koc : 4.773 L/kg (Kow method)
Log Koc: 0.679 (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 = 0.571 (BCF = 3.722 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1801 days (HL = 0.06605 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.415 (BCF = 2.601)
Log BAF Arnot-Gobas method (upper trophic) = 0.415 (BAF = 2.601)
log Kow used: 1.37 (estimated)
Volatilization from Water:
Henry LC: 4.04E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.19E+012 hours (1.329E+011 days)
Half-Life from Model Lake : 3.48E+013 hours (1.45E+012 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.031 0.951 1000
Water 12.1 900 1000
Soil 64 1.8e+003 1000
Sediment 23.8 8.1e+003 0
Persistence Time: 1.4e+003 hr