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CAS Number: 52936-64-8
SMILES : C12C3=CCC4C5(C)CCC(O)C(CO)(C)C5CCC4(C)C3(C)CC(O)C1(C(=O)O)CCC(C)(C)C2
CHEM :
MOL FOR: C30 H48 O5
MOL WT : 488.71
------------------------------ 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) = 5.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 605.08 (Adapted Stein & Brown method)
Melting Pt (deg C): 261.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.5E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 2E-015 (Modified Grain method)
Subcooled liquid VP: 5.84E-015 mm Hg (25 deg C, Mod-Grain method)
: 7.79E-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): 0.05579
log Kow used: 5.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 54.21 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: 1.729E-016 atm-m3/mole (1.752E-011 Pa-m3/mole)
VP: 1.5E-017 mm Hg (source: MPBPVP)
WS: 0.0558 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.36 (KowWin est)
Log Kaw used: -10.278 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.638
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0398
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6910 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9959 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6263
Biowin6 (MITI Non-Linear Model): 0.0481
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9921
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): 7.79E-013 Pa (5.84E-015 mm Hg)
Log Koa (Koawin est ): 15.638
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.85E+006
Octanol/air (Koa) model: 1.07E+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 = 136.0181 E-12 cm3/molecule-sec
Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.944 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 : 5.542E+004 L/kg (MCI method)
Log Koc: 4.744 (MCI method)
Koc : 198.4 L/kg (Kow method)
Log Koc: 2.298 (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) = 1.2949 days (HL = 19.72 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.700 (BCF = 5013)
Log BAF Arnot-Gobas method (upper trophic) = 4.240 (BAF = 1.737e+004)
log Kow used: 5.36 (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: 86.24 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 85.51 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 0.00919 1.25 1000
Water 3.92 4.32e+003 1000
Soil 70.8 8.64e+003 1000
Sediment 25.2 3.89e+004 0
Persistence Time: 6.11e+003 hr