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CAS Number: 60877-02-3
SMILES : CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC(C34C2CCC5C3(C4)CCC(C5(C)C)O)O)C)C)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) = 6.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 596.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 257.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.42E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 4.56E-015 (Modified Grain method)
Subcooled liquid VP: 1.18E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.58E-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): 0.01559
log Kow used: 6.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3821 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 : 6.89E-013 atm-m3/mole (6.98E-008 Pa-m3/mole)
Group Method: 3.54E-021 atm-m3/mole (3.58E-016 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.411E-015 atm-m3/mole (1.429E-010 Pa-m3/mole)
VP: 3.42E-017 mm Hg (source: MPBPVP)
WS: 0.0156 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.01 (KowWin est)
Log Kaw used: -10.550 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.560
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) : 0.5304
Biowin6 (MITI Non-Linear Model): 0.0251
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5182
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): 1.57E-012 Pa (1.18E-014 mm Hg)
Log Koa (Koawin est ): 16.560
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.91E+006
Octanol/air (Koa) model: 8.91E+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 = 82.4724 E-12 cm3/molecule-sec
Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.556 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 : 6.067E+004 L/kg (MCI method)
Log Koc: 4.783 (MCI method)
Koc : 454.1 L/kg (Kow method)
Log Koc: 2.657 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4456 days (HL = 27.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.824 (BCF = 6668)
Log BAF Arnot-Gobas method (upper trophic) = 5.082 (BAF = 1.209e+005)
log Kow used: 6.01 (estimated)
Volatilization from Water:
Henry LC: 6.89E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.879E+009 hours (7.827E+007 days)
Half-Life from Model Lake : 2.049E+010 hours (8.539E+008 days)
Removal In Wastewater Treatment:
Total removal: 92.20 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.43 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 0.0303 1.69 1000
Water 7.66 1.44e+003 1000
Soil 59.9 2.88e+003 1000
Sediment 32.4 1.3e+004 0
Persistence Time: 2.45e+003 hr