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CAS Number: 114702-59-9
SMILES : CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5(=O))(C)C(=O)O)C)C)C)(C)CO)O
CHEM :
MOL FOR: C30 H46 O5
MOL WT : 486.70
------------------------------ 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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 601.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 260.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.62E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 1.15E-014 (Modified Grain method)
Subcooled liquid VP: 3.2E-014 mm Hg (25 deg C, Mod-Grain method)
: 4.27E-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): 0.1571
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52.027 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 : 1.35E-014 atm-m3/mole (1.37E-009 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: 3.514E-016 atm-m3/mole (3.560E-011 Pa-m3/mole)
VP: 8.62E-017 mm Hg (source: MPBPVP)
WS: 0.157 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -12.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.108
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1908
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5130 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8472 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5765
Biowin6 (MITI Non-Linear Model): 0.0488
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.5562
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): 4.27E-012 Pa (3.2E-014 mm Hg)
Log Koa (Koawin est ): 17.108
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.03E+005
Octanol/air (Koa) model: 3.15E+004
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 = 134.8557 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.952 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 : 4117 L/kg (MCI method)
Log Koc: 3.615 (MCI method)
Koc : 162.6 L/kg (Kow method)
Log Koc: 2.211 (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) = 1.0118 days (HL = 10.27 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.401 (BCF = 2517)
Log BAF Arnot-Gobas method (upper trophic) = 3.508 (BAF = 3222)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 1.35E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.568E+010 hours (3.987E+009 days)
Half-Life from Model Lake : 1.044E+012 hours (4.349E+010 days)
Removal In Wastewater Treatment:
Total removal: 72.39 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.75 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 0.0121 1.26 1000
Water 6.33 4.32e+003 1000
Soil 90.9 8.64e+003 1000
Sediment 2.72 3.89e+004 0
Persistence Time: 4.65e+003 hr