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CAS Number: 65649-36-7
SMILES : CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)
C2C1)C)C(=O)O)C(=O)O
CHEM :
MOL FOR: C35 H54 O11
MOL WT : 650.81
------------------------------ 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) = 2.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 835.20 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1E-026 (Modified Grain method)
VP (Pa, 25 deg C) : 1.34E-024 (Modified Grain method)
Subcooled liquid VP: 5.14E-023 mm Hg (25 deg C, Mod-Grain method)
: 6.85E-021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.496
log Kow used: 2.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 83256 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 : 8.63E-025 atm-m3/mole (8.74E-020 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: 3.431E-027 atm-m3/mole (3.476E-022 Pa-m3/mole)
VP: 1E-026 mm Hg (source: MPBPVP)
WS: 2.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.19 (KowWin est)
Log Kaw used: -22.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 24.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4216
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0000 (months )
Biowin4 (Primary Survey Model) : 3.3870 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7196
Biowin6 (MITI Non-Linear Model): 0.0064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9369
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): 6.85E-021 Pa (5.14E-023 mm Hg)
Log Koa (Koawin est ): 24.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.38E+014
Octanol/air (Koa) model: 1.08E+012
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 = 190.8410 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.673 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 : 5.274E+005 L/kg (MCI method)
Log Koc: 5.722 (MCI method)
Koc : 2.307 L/kg (Kow method)
Log Koc: 0.363 (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) = 0.0175 days (HL = 1.041 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.216 (BCF = 16.46)
Log BAF Arnot-Gobas method (upper trophic) = 1.216 (BAF = 16.46)
log Kow used: 2.19 (estimated)
Volatilization from Water:
Henry LC: 8.63E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.731E+021 hours (7.211E+019 days)
Half-Life from Model Lake : 1.888E+022 hours (7.867E+020 days)
Removal In Wastewater Treatment:
Total removal: 2.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.37 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 0.0103 0.988 1000
Water 2.56 1.44e+003 1000
Soil 37 2.88e+003 1000
Sediment 60.5 1.3e+004 0
Persistence Time: 4.09e+003 hr