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CAS Number: 24462-48-4
SMILES : CC12CCC3(C4=C(CCC3(C1CC(CC2)(C)C)C)C5(CCC(C(C5CC4)(C)C)O)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) = 10.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 456.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 192.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.65E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.86E-009 (Modified Grain method)
Subcooled liquid VP: 3.8E-009 mm Hg (25 deg C, Mod-Grain method)
: 5.07E-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): 1.928e-005
log Kow used: 10.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0011466 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.04E-004 atm-m3/mole (2.06E+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: 1.937E-006 atm-m3/mole (1.962E-001 Pa-m3/mole)
VP: 6.65E-011 mm Hg (source: MPBPVP)
WS: 1.93E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.01 (KowWin est)
Log Kaw used: -2.079 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.089
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) : 0.2671
Biowin6 (MITI Non-Linear Model): 0.0175
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8749
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): 5.07E-007 Pa (3.8E-009 mm Hg)
Log Koa (Koawin est ): 12.089
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.92
Octanol/air (Koa) model: 0.301
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.995
Mackay model : 0.998
Octanol/air (Koa) model: 0.96
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.9861 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.891 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):
0.997 (Junge-Pankow, Mackay avg)
0.96 (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 : 1.123E+006 L/kg (Kow method)
Log Koc: 6.050 (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 = 2.651 (BCF = 448.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.1594 days (HL = 1444 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.82)
Log BAF Arnot-Gobas method (upper trophic) = 5.482 (BAF = 3.033e+005)
log Kow used: 10.01 (estimated)
Volatilization from Water:
Henry LC: 0.000204 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.037 hours
Half-Life from Model Lake : 260.9 hours (10.87 days)
Removal In Wastewater Treatment:
Total removal: 94.04 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 0.011 1.21 1000
Water 5.62 4.32e+003 1000
Soil 87.6 8.64e+003 1000
Sediment 6.75 3.89e+004 0
Persistence Time: 4.94e+003 hr