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CAS Number: 88661-99-8
SMILES : CCC(C=CC(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C)C(C)C
CHEM :
MOL FOR: C29 H46 O2
MOL WT : 426.69
------------------------------ 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) = 7.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 477.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 196.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.62E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 6.16E-007 (Modified Grain method)
Subcooled liquid VP: 2.91E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.88E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.000599
log Kow used: 7.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.021692 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.95E-007 atm-m3/mole (1.01E-001 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: 4.330E-006 atm-m3/mole (4.388E-001 Pa-m3/mole)
VP: 4.62E-009 mm Hg (source: MPBPVP)
WS: 0.000599 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.66 (KowWin est)
Log Kaw used: -4.391 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1902
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7870 (months )
Biowin4 (Primary Survey Model) : 2.8808 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0543
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.4751
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): 3.88E-005 Pa (2.91E-007 mm Hg)
Log Koa (Koawin est ): 12.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0773
Octanol/air (Koa) model: 0.276
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.736
Mackay model : 0.861
Octanol/air (Koa) model: 0.957
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.4875 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 114.0875 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.205 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.799 (Junge-Pankow, Mackay avg)
0.957 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.11E+005 L/kg (MCI method)
Log Koc: 5.960 (MCI method)
Koc : 3.575E+005 L/kg (Kow method)
Log Koc: 5.553 (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 = 3.800 (BCF = 6312 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5809 days (HL = 38.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.068 (BCF = 1171)
Log BAF Arnot-Gobas method (upper trophic) = 5.797 (BAF = 6.272e+005)
log Kow used: 7.66 (estimated)
Volatilization from Water:
Henry LC: 9.95E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1218 hours (50.73 days)
Half-Life from Model Lake : 1.346E+004 hours (560.7 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.22 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 0.0145 1.13 1000
Water 3.57 1.44e+003 1000
Soil 40.3 2.88e+003 1000
Sediment 56.1 1.3e+004 0
Persistence Time: 3.55e+003 hr