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CAS Number: 301540-74-9
SMILES : CC(C)C(CCC(C)(C1C(CC2(C1(CCC34C2CCC5C3(C4)C(CC(C5(C)C(=O)O)O)O)C)C)O)
O)(CO)O
CHEM :
MOL FOR: C31 H52 O8
MOL WT : 552.76
------------------------------ 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) = 2.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 696.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 304.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-021 (Modified Grain method)
VP (Pa, 25 deg C) : 4.3E-019 (Modified Grain method)
Subcooled liquid VP: 4.28E-018 mm Hg (25 deg C, Mod-Grain method)
: 5.7E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 14.71
log Kow used: 2.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 56412 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 : 8.08E-017 atm-m3/mole (8.18E-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: 1.592E-022 atm-m3/mole (1.613E-017 Pa-m3/mole)
VP: 3.22E-021 mm Hg (source: MPBPVP)
WS: 14.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (KowWin est)
Log Kaw used: -14.481 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.521
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0955
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4973 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8795 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6795
Biowin6 (MITI Non-Linear Model): 0.0355
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9544
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-016 Pa (4.28E-018 mm Hg)
Log Koa (Koawin est ): 16.521
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.26E+009
Octanol/air (Koa) model: 8.15E+003
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 = 80.7141 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.590 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 : 4.347E+005 L/kg (MCI method)
Log Koc: 5.638 (MCI method)
Koc : 2.892 L/kg (Kow method)
Log Koc: 0.461 (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) = -0.6708 days (HL = 0.2134 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.013 (BCF = 10.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.013 (BAF = 10.3)
log Kow used: 2.04 (estimated)
Volatilization from Water:
Henry LC: 8.08E-017 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.704E+013 hours (7.098E+011 days)
Half-Life from Model Lake : 1.858E+014 hours (7.744E+012 days)
Removal In Wastewater Treatment:
Total removal: 2.28 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.19 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 0.0137 3.18 1000
Water 1.46 4.32e+003 1000
Soil 48.7 8.64e+003 1000
Sediment 49.9 3.89e+004 0
Persistence Time: 9.42e+003 hr