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CAS Number: 26532-66-1
SMILES : CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1C)C)C(=O)O
CHEM :
MOL FOR: C30 H48 O5
MOL WT : 488.71
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 5.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 600.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 259.65 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.24E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2.98E-015 (Modified Grain method)
Subcooled liquid VP: 8.22E-015 mm Hg (25 deg C, Mod-Grain method)
: 1.1E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06918
log Kow used: 5.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.113 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 : 1.29E-012 atm-m3/mole (1.31E-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: 2.082E-016 atm-m3/mole (2.110E-011 Pa-m3/mole)
VP: 2.24E-017 mm Hg (source: MPBPVP)
WS: 0.0692 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.25 (KowWin est)
Log Kaw used: -10.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1441
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9031 (months )
Biowin4 (Primary Survey Model) : 3.1494 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5076
Biowin6 (MITI Non-Linear Model): 0.0094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4050
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): 1.1E-012 Pa (8.22E-015 mm Hg)
Log Koa (Koawin est ): 15.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E+006
Octanol/air (Koa) model: 828
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 = 145.4811 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.882 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 : 5.246E+004 L/kg (MCI method)
Log Koc: 4.720 (MCI method)
Koc : 172.5 L/kg (Kow method)
Log Koc: 2.237 (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) = 1.6259 days (HL = 42.26 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.842 (BCF = 6943)
Log BAF Arnot-Gobas method (upper trophic) = 4.616 (BAF = 4.131e+004)
log Kow used: 5.25 (estimated)
Volatilization from Water:
Henry LC: 1.29E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.003E+009 hours (4.181E+007 days)
Half-Life from Model Lake : 1.095E+010 hours (4.561E+008 days)
Removal In Wastewater Treatment:
Total removal: 84.19 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 83.47 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 0.0228 1.2 1000
Water 8.04 1.44e+003 1000
Soil 61.1 2.88e+003 1000
Sediment 30.9 1.3e+004 0
Persistence Time: 2.36e+003 hr