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CAS Number: 32214-82-7
SMILES : CC(CCC(C)C(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C
)C
CHEM :
MOL FOR: C34 H58 O6
MOL WT : 562.84
------------------------------ 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) = 7.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 648.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 281.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.78E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 3.7E-017 (Modified Grain method)
Subcooled liquid VP: 1.93E-016 mm Hg (25 deg C, Mod-Grain method)
: 2.57E-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): 0.000169
log Kow used: 7.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.8418 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-012 atm-m3/mole (1.30E-007 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: 1.218E-015 atm-m3/mole (1.234E-010 Pa-m3/mole)
VP: 2.78E-019 mm Hg (source: MPBPVP)
WS: 0.000169 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.28 (KowWin est)
Log Kaw used: -10.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.561
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0519
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1537 (months )
Biowin4 (Primary Survey Model) : 3.2271 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1076
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3520
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): 2.57E-014 Pa (1.93E-016 mm Hg)
Log Koa (Koawin est ): 17.561
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E+008
Octanol/air (Koa) model: 8.93E+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 = 200.5251 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.640 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 : 1.185E+006 L/kg (MCI method)
Log Koc: 6.074 (MCI method)
Koc : 8868 L/kg (Kow method)
Log Koc: 3.948 (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 = 3.985 (BCF = 9650 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1961 days (HL = 15.71 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.054 (BCF = 1133)
Log BAF Arnot-Gobas method (upper trophic) = 5.064 (BAF = 1.16e+005)
log Kow used: 7.28 (estimated)
Volatilization from Water:
Henry LC: 1.28E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.085E+009 hours (4.522E+007 days)
Half-Life from Model Lake : 1.184E+010 hours (4.933E+008 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.0106 0.952 1000
Water 2.45 1.44e+003 1000
Soil 35.2 2.88e+003 1000
Sediment 62.4 1.3e+004 0
Persistence Time: 4.08e+003 hr