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CAS Number: 465-02-1
SMILES : CC12CCC3(C(C1=CC(CC2)(C)C)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C
CHEM :
MOL FOR: C30 H50 O1
MOL WT : 426.73
------------------------------ 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) = 9.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-008 (Modified Grain method)
Subcooled liquid VP: 4.48E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.97E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.552e-005
log Kow used: 9.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0024215 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-004 atm-m3/mole (1.75E+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: 4.738E-007 atm-m3/mole (4.801E-002 Pa-m3/mole)
VP: 8.06E-011 mm Hg (source: MPBPVP)
WS: 9.55E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.19 (KowWin est)
Log Kaw used: -2.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.343
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4005
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1434 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4409 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2660
Biowin6 (MITI Non-Linear Model): 0.0126
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7890
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): 5.97E-007 Pa (4.48E-009 mm Hg)
Log Koa (Koawin est ): 11.343
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.02
Octanol/air (Koa) model: 0.0541
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.812
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.9365 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.044 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):
0.996 (Junge-Pankow, Mackay avg)
0.812 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.82E+006 L/kg (MCI method)
Log Koc: 6.683 (MCI method)
Koc : 3.953E+005 L/kg (Kow method)
Log Koc: 5.597 (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 = 3.050 (BCF = 1123 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.9245 days (HL = 840.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.527 (BCF = 336.7)
Log BAF Arnot-Gobas method (upper trophic) = 6.173 (BAF = 1.49e+006)
log Kow used: 9.19 (estimated)
Volatilization from Water:
Henry LC: 0.000172 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.14 hours
Half-Life from Model Lake : 272.9 hours (11.37 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0132 1.92 1000
Water 3.65 4.32e+003 1000
Soil 69.7 8.64e+003 1000
Sediment 26.6 3.89e+004 0
Persistence Time: 6.36e+003 hr