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CAS Number: 87453-34-7
SMILES : CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)(C)CC
C(=O)O)C(=C)C
CHEM :
MOL FOR: C36 H58 O8
MOL WT : 618.86
------------------------------ 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) = 8.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 743.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 326.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.59E-023 (Modified Grain method)
VP (Pa, 25 deg C) : 4.78E-021 (Modified Grain method)
Subcooled liquid VP: 9.16E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.22E-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): 1.789e-005
log Kow used: 8.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.53682 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 : 2.23E-017 atm-m3/mole (2.26E-012 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: 1.634E-018 atm-m3/mole (1.656E-013 Pa-m3/mole)
VP: 3.59E-023 mm Hg (source: MPBPVP)
WS: 1.79E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.46 (KowWin est)
Log Kaw used: -15.040 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.500
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0860
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1824 (months )
Biowin4 (Primary Survey Model) : 3.3784 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4061
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8839
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): 1.22E-017 Pa (9.16E-020 mm Hg)
Log Koa (Koawin est ): 23.500
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.46E+011
Octanol/air (Koa) model: 7.76E+010
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 = 295.1533 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.092 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.400002 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.349 Min
Reaction With Nitrate Radicals May Be Important!
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 : 1.878E+005 L/kg (MCI method)
Log Koc: 5.274 (MCI method)
Koc : 6778 L/kg (Kow method)
Log Koc: 3.831 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0091 days (HL = 102.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.704 (BCF = 505.6)
Log BAF Arnot-Gobas method (upper trophic) = 6.020 (BAF = 1.047e+006)
log Kow used: 8.46 (estimated)
Volatilization from Water:
Henry LC: 2.23E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.531E+013 hours (2.721E+012 days)
Half-Life from Model Lake : 7.125E+014 hours (2.969E+013 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00922 0.357 1000
Water 11.8 1.44e+003 1000
Soil 76.9 2.88e+003 1000
Sediment 11.3 1.3e+004 0
Persistence Time: 1.82e+003 hr