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CAS Number: 111216-33-2
SMILES : CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC6C(C(C(C(O6)CO
)OC7C(C(C(CO7)O)O)O)O)O)C)C
CHEM :
MOL FOR: C41 H68 O10
MOL WT : 720.99
------------------------------ 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) = 7.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 821.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.01E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 4.02E-024 (Modified Grain method)
Subcooled liquid VP: 1.55E-022 mm Hg (25 deg C, Mod-Grain method)
: 2.06E-020 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.634e-005
log Kow used: 7.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2128.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.60E-019 atm-m3/mole (1.62E-014 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: 1.084E-021 atm-m3/mole (1.098E-016 Pa-m3/mole)
VP: 3.01E-026 mm Hg (source: MPBPVP)
WS: 2.63E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.01 (KowWin est)
Log Kaw used: -17.184 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.194
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.9524
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4704 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7781 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3463
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4739
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): 2.07E-020 Pa (1.55E-022 mm Hg)
Log Koa (Koawin est ): 24.194
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E+014
Octanol/air (Koa) model: 3.84E+011
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 = 215.0815 E-12 cm3/molecule-sec
Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.597 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 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 : 8.002E+006 L/kg (MCI method)
Log Koc: 6.903 (MCI method)
Koc : 4142 L/kg (Kow method)
Log Koc: 3.617 (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 = 4.120 (BCF = 1.319e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5557 days (HL = 35.95 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.535 (BCF = 3427)
Log BAF Arnot-Gobas method (upper trophic) = 5.817 (BAF = 6.558e+005)
log Kow used: 7.01 (estimated)
Volatilization from Water:
Henry LC: 1.6E-019 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.826E+015 hours (4.094E+014 days)
Half-Life from Model Lake : 1.072E+017 hours (4.466E+015 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.07 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 0.00477 1.13 1000
Water 0.768 4.32e+003 1000
Soil 40.2 8.64e+003 1000
Sediment 59 3.89e+004 0
Persistence Time: 1.07e+004 hr