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CAS Number: 35241-40-8
SMILES : CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C)C
CHEM :
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 7.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000242 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0323 (Modified Grain method)
Subcooled liquid VP: 0.00113 mm Hg (25 deg C, Mod-Grain method)
: 0.151 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001371
log Kow used: 7.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0078434 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E+000 atm-m3/mole (1.22E+005 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: 6.328E-002 atm-m3/mole (6.412E+003 Pa-m3/mole)
VP: 0.000242 mm Hg (source: MPBPVP)
WS: 0.00137 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.70 (KowWin est)
Log Kaw used: 1.694 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.006
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2500
Biowin2 (Non-Linear Model) : 0.0133
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1728 (months )
Biowin4 (Primary Survey Model) : 3.1477 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1438
Biowin6 (MITI Non-Linear Model): 0.0346
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1843
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 3.8287
BioHC Half-Life (days) : 6740.2139
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.151 Pa (0.00113 mm Hg)
Log Koa (Koawin est ): 6.006
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.99E-005
Octanol/air (Koa) model: 2.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000719
Mackay model : 0.00159
Octanol/air (Koa) model: 1.99E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 277.2713 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.775 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 1000.000000 E-17 cm3/molecule-sec
Half-Life = 0.001 Days (at 7E11 mol/cm3)
Half-Life = 1.650 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00115 (Junge-Pankow, Mackay avg)
1.99E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.957E+005 L/kg (MCI method)
Log Koc: 5.471 (MCI method)
Koc : 4.813E+006 L/kg (Kow method)
Log Koc: 6.682 (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 = 3.782 (BCF = 6057 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.0155 days (HL = 103.6 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.335 (BCF = 2163)
Log BAF Arnot-Gobas method (upper trophic) = 6.457 (BAF = 2.862e+006)
log Kow used: 7.70 (estimated)
Volatilization from Water:
Henry LC: 1.21 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.685 hours
Half-Life from Model Lake : 156.8 hours (6.533 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.85 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 82.90 percent
Total to Air: 12.36 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00201 0.0267 1000
Water 10.3 1.44e+003 1000
Soil 28.1 2.88e+003 1000
Sediment 61.6 1.3e+004 0
Persistence Time: 1.27e+003 hr