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CAS Number: 77790-54-6
SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C)C(C)C
CHEM :
MOL FOR: C29 H48 O1
MOL WT : 412.71
------------------------------ 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) = 9.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 445.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.2E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.93E-006 (Modified Grain method)
Subcooled liquid VP: 1.72E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.028e-005
log Kow used: 9.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00052438 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.08E-003 atm-m3/mole (3.12E+002 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: 7.010E-004 atm-m3/mole (7.103E+001 Pa-m3/mole)
VP: 5.2E-008 mm Hg (source: MPBPVP)
WS: 4.03E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.14 (KowWin est)
Log Kaw used: -0.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.040
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1900
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8404 (months )
Biowin4 (Primary Survey Model) : 2.9232 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0502
Biowin6 (MITI Non-Linear Model): 0.0052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9971
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): 0.000229 Pa (1.72E-006 mm Hg)
Log Koa (Koawin est ): 10.040
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0131
Octanol/air (Koa) model: 0.00269
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.321
Mackay model : 0.511
Octanol/air (Koa) model: 0.177
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.3676 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.977 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.416 (Junge-Pankow, Mackay avg)
0.177 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.49E+006 L/kg (MCI method)
Log Koc: 6.874 (MCI method)
Koc : 1.501E+006 L/kg (Kow method)
Log Koc: 6.176 (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 = 3.077 (BCF = 1195 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1871 days (HL = 153.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.203 (BCF = 159.5)
Log BAF Arnot-Gobas method (upper trophic) = 5.659 (BAF = 4.565e+005)
log Kow used: 9.14 (estimated)
Volatilization from Water:
Henry LC: 0.00308 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.459 hours
Half-Life from Model Lake : 197.2 hours (8.215 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.00839 0.482 1000
Water 5.89 1.44e+003 1000
Soil 50.5 2.88e+003 1000
Sediment 43.6 1.3e+004 0
Persistence Time: 2.76e+003 hr