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CAS Number: 599-07-5
SMILES : CC12CCC3C(C1CC=C4C2(CCC5(C4CC(CC5)(C)C)C(=O)O)C)(CC(C(C3(C)C(=O)O)O)O
)C
CHEM :
MOL FOR: C30 H46 O6
MOL WT : 502.70
------------------------------ 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) = 5.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.45E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 7.27E-016 (Modified Grain method)
Subcooled liquid VP: 3.06E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.08E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.09187
log Kow used: 5.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2711 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 : 1.98E-016 atm-m3/mole (2.01E-011 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: 3.924E-017 atm-m3/mole (3.976E-012 Pa-m3/mole)
VP: 5.45E-018 mm Hg (source: MPBPVP)
WS: 0.0919 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.00 (KowWin est)
Log Kaw used: -14.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.092
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1325
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8647 (months )
Biowin4 (Primary Survey Model) : 3.2319 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5553
Biowin6 (MITI Non-Linear Model): 0.0244
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9640
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): 4.08E-013 Pa (3.06E-015 mm Hg)
Log Koa (Koawin est ): 19.092
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.35E+006
Octanol/air (Koa) model: 3.03E+006
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 = 132.3773 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.970 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 : 8.668E+004 L/kg (MCI method)
Log Koc: 4.938 (MCI method)
Koc : 125.5 L/kg (Kow method)
Log Koc: 2.098 (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) = 1.5665 days (HL = 36.86 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.717 (BCF = 5214)
Log BAF Arnot-Gobas method (upper trophic) = 4.250 (BAF = 1.776e+004)
log Kow used: 5.00 (estimated)
Volatilization from Water:
Henry LC: 1.98E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.63E+012 hours (2.762E+011 days)
Half-Life from Model Lake : 7.233E+013 hours (3.014E+012 days)
Removal In Wastewater Treatment:
Total removal: 77.70 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.02 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 0.0202 1.27 1000
Water 6.39 1.44e+003 1000
Soil 54.6 2.88e+003 1000
Sediment 39 1.3e+004 0
Persistence Time: 2.73e+003 hr