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CAS Number: 664996-03-6
SMILES : CC1C2CCC3C(C2CC=C1C=C)(CCCC3(C)C)C
CHEM :
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ 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) = 7.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00028 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0374 (Modified Grain method)
Subcooled liquid VP: 0.00121 mm Hg (25 deg C, Mod-Grain method)
: 0.161 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001516
log Kow used: 7.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0037409 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.66E-001 atm-m3/mole (8.78E+004 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: 6.622E-002 atm-m3/mole (6.710E+003 Pa-m3/mole)
VP: 0.00028 mm Hg (source: MPBPVP)
WS: 0.00152 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.65 (KowWin est)
Log Kaw used: 1.549 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.101
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) : 0.2313
Biowin6 (MITI Non-Linear Model): 0.0308
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0070
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.0183
BioHC Half-Life (days) : 10431.3994
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.161 Pa (0.00121 mm Hg)
Log Koa (Koawin est ): 6.101
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.86E-005
Octanol/air (Koa) model: 3.1E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000671
Mackay model : 0.00149
Octanol/air (Koa) model: 2.48E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 164.0996 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.782 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00108 (Junge-Pankow, Mackay avg)
2.48E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.158E+005 L/kg (MCI method)
Log Koc: 5.499 (MCI method)
Koc : 4.355E+006 L/kg (Kow method)
Log Koc: 6.639 (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 = 3.807 (BCF = 6416 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.1688 days (HL = 147.5 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.452 (BCF = 2834)
Log BAF Arnot-Gobas method (upper trophic) = 6.636 (BAF = 4.324e+006)
log Kow used: 7.65 (estimated)
Volatilization from Water:
Henry LC: 0.866 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.686 hours
Half-Life from Model Lake : 156.8 hours (6.533 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 95.58 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 84.39 percent
Total to Air: 10.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0483 0.773 1000
Water 8.63 1.44e+003 1000
Soil 32.5 2.88e+003 1000
Sediment 58.9 1.3e+004 0
Persistence Time: 1.45e+003 hr