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CAS Number: 60237-69-6
SMILES : CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)O)C)C)OC1(CCC(C)COC6C(C(C(C(O6)CO)O)
O)O)O
CHEM :
MOL FOR: C33 H56 O9
MOL WT : 596.81
------------------------------ 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) = 2.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 724.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 317.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 2.91E-020 (Modified Grain method)
Subcooled liquid VP: 4.28E-019 mm Hg (25 deg C, Mod-Grain method)
: 5.71E-017 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.262
log Kow used: 2.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.302e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.85E-018 atm-m3/mole (4.91E-013 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: 1.356E-022 atm-m3/mole (1.374E-017 Pa-m3/mole)
VP: 2.18E-022 mm Hg (source: MPBPVP)
WS: 1.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.49 (KowWin est)
Log Kaw used: -15.703 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 18.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.3368
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0178 (months )
Biowin4 (Primary Survey Model) : 3.1444 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4178
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1020
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): 5.71E-017 Pa (4.28E-019 mm Hg)
Log Koa (Koawin est ): 18.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E+010
Octanol/air (Koa) model: 3.83E+005
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 = 132.1444 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.971 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 : 4.797E+005 L/kg (MCI method)
Log Koc: 5.681 (MCI method)
Koc : 16.13 L/kg (Kow method)
Log Koc: 1.208 (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 = 1.310 (BCF = 20.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2216 days (HL = 0.6003 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.464 (BCF = 29.09)
Log BAF Arnot-Gobas method (upper trophic) = 1.464 (BAF = 29.09)
log Kow used: 2.49 (estimated)
Volatilization from Water:
Henry LC: 4.85E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.949E+014 hours (1.229E+013 days)
Half-Life from Model Lake : 3.217E+015 hours (1.341E+014 days)
Removal In Wastewater Treatment:
Total removal: 3.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.97 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 0.021 1.94 1000
Water 2.69 1.44e+003 1000
Soil 37 2.88e+003 1000
Sediment 60.2 1.3e+004 0
Persistence Time: 3.99e+003 hr