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CAS Number: 65694-19-1
SMILES : CC12CCC(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)O)O)C)O)C)C(CCC(C(C)(C)O)O)CO
CHEM :
MOL FOR: C30 H52 O6
MOL WT : 508.75
------------------------------ 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) = 3.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 632.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 274.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.17E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 1.55E-016 (Modified Grain method)
Subcooled liquid VP: 6.57E-016 mm Hg (25 deg C, Mod-Grain method)
: 8.76E-014 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4343
log Kow used: 3.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 252.68 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.02E-011 atm-m3/mole (3.06E-006 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: 1.803E-018 atm-m3/mole (1.827E-013 Pa-m3/mole)
VP: 1.17E-018 mm Hg (source: MPBPVP)
WS: 0.434 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.70 (KowWin est)
Log Kaw used: -8.908 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.608
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3793
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8142 (months )
Biowin4 (Primary Survey Model) : 2.9938 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5728
Biowin6 (MITI Non-Linear Model): 0.0411
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5048
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): 8.76E-014 Pa (6.57E-016 mm Hg)
Log Koa (Koawin est ): 12.608
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.42E+007
Octanol/air (Koa) model: 0.995
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.988
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 198.5742 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.646 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)
0.988 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.493E+006 L/kg (MCI method)
Log Koc: 6.543 (MCI method)
Koc : 140.9 L/kg (Kow method)
Log Koc: 2.149 (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 = 2.109 (BCF = 128.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5948 days (HL = 0.2542 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.952 (BAF = 89.58)
log Kow used: 3.70 (estimated)
Volatilization from Water:
Henry LC: 3.02E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.373E+007 hours (1.822E+006 days)
Half-Life from Model Lake : 4.77E+008 hours (1.988E+007 days)
Removal In Wastewater Treatment:
Total removal: 18.44 percent
Total biodegradation: 0.23 percent
Total sludge adsorption: 18.21 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 0.0094 0.959 1000
Water 1.51 1.44e+003 1000
Soil 30.8 2.88e+003 1000
Sediment 67.6 1.3e+004 0
Persistence Time: 4.65e+003 hr