This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 57458-57-8
SMILES : CCC(CCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)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) = 9.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 478.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 200.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.33E-007 (Modified Grain method)
Subcooled liquid VP: 2.86E-007 mm Hg (25 deg C, Mod-Grain method)
: 3.82E-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): 1.994e-005
log Kow used: 9.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00016942 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 : 3.34E-007 atm-m3/mole (3.38E-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: 1.126E-004 atm-m3/mole (1.141E+001 Pa-m3/mole)
VP: 4E-009 mm Hg (source: MPBPVP)
WS: 1.99E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.39 (KowWin est)
Log Kaw used: -4.865 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.255
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) : 0.0062
Biowin6 (MITI Non-Linear Model): 0.0063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2690
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): 3.81E-005 Pa (2.86E-007 mm Hg)
Log Koa (Koawin est ): 14.255
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0787
Octanol/air (Koa) model: 44.2
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.74
Mackay model : 0.863
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 114.8149 E-12 cm3/molecule-sec
Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.118 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.801 (Junge-Pankow, Mackay avg)
1 (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 : 3.237E+006 L/kg (Kow method)
Log Koc: 6.510 (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 = 2.952 (BCF = 895.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9534 days (HL = 89.83 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.778 (BCF = 60.04)
Log BAF Arnot-Gobas method (upper trophic) = 5.101 (BAF = 1.263e+005)
log Kow used: 9.39 (estimated)
Volatilization from Water:
Henry LC: 3.34E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3623 hours (151 days)
Half-Life from Model Lake : 3.97E+004 hours (1654 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 0.0521 2.2 1000
Water 12.1 1.44e+003 1000
Soil 80.8 2.88e+003 1000
Sediment 7.05 1.3e+004 0
Persistence Time: 1.83e+003 hr