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CAS Number: 14226-18-7
SMILES : CC12CCC(CC1C3=CC(=O)C4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)(C)CO
CHEM :
MOL FOR: C30 H48 O3
MOL WT : 456.72
------------------------------ 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) = 7.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.32E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 5.76E-012 (Modified Grain method)
Subcooled liquid VP: 6.33E-012 mm Hg (25 deg C, Mod-Grain method)
: 8.44E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001223
log Kow used: 7.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17388 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.28E-009 atm-m3/mole (1.30E-004 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: 2.123E-011 atm-m3/mole (2.151E-006 Pa-m3/mole)
VP: 4.32E-014 mm Hg (source: MPBPVP)
WS: 0.00122 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.08 (KowWin est)
Log Kaw used: -7.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.361
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2492
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2146 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.5048 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4849
Biowin6 (MITI Non-Linear Model): 0.0385
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8225
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): 8.44E-010 Pa (6.33E-012 mm Hg)
Log Koa (Koawin est ): 14.361
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.55E+003
Octanol/air (Koa) model: 56.4
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 = 115.4182 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.112 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 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 : 5.527E+004 L/kg (MCI method)
Log Koc: 4.742 (MCI method)
Koc : 1.637E+004 L/kg (Kow method)
Log Koc: 4.214 (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 = 4.087 (BCF = 1.221e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.6388 days (HL = 43.53 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.548 (BCF = 3534)
Log BAF Arnot-Gobas method (upper trophic) = 5.974 (BAF = 9.423e+005)
log Kow used: 7.08 (estimated)
Volatilization from Water:
Henry LC: 1.28E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.775E+005 hours (4.073E+004 days)
Half-Life from Model Lake : 1.066E+007 hours (4.443E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.88 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 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 0.0152 2.04 1000
Water 4.44 4.32e+003 1000
Soil 77 8.64e+003 1000
Sediment 18.5 3.89e+004 0
Persistence Time: 5.76e+003 hr