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CAS Number: 21738-16-9
SMILES : CC1(CCCC2(C1CCC3=CC(CCC32)(C)C=C)C)C
CHEM : (4aS,4bS,7R,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-
octahydro-2H-phenanthrene
MOL FOR: C20 H32
MOL WT : 272.48
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 7.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.12 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.30 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000319 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0425 (Modified Grain method)
Subcooled liquid VP: 0.00143 mm Hg (25 deg C, Mod-Grain method)
: 0.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001413
log Kow used: 7.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0052703 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E+000 atm-m3/mole (1.08E+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: 8.094E-002 atm-m3/mole (8.201E+003 Pa-m3/mole)
VP: 0.000319 mm Hg (source: MPBPVP)
WS: 0.00141 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.68 (KowWin est)
Log Kaw used: 1.637 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.043
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0660
Biowin2 (Non-Linear Model) : 0.0024
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9607 (months )
Biowin4 (Primary Survey Model) : 2.9943 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2937
Biowin6 (MITI Non-Linear Model): 0.0721
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5402
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 4.7272
BioHC Half-Life (days) : 53357.1055
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.191 Pa (0.00143 mm Hg)
Log Koa (Koawin est ): 6.043
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.57E-005
Octanol/air (Koa) model: 2.71E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000568
Mackay model : 0.00126
Octanol/air (Koa) model: 2.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 130.0413 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.987 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec
Half-Life = 0.151 Days (at 7E11 mol/cm3)
Half-Life = 3.634 Hrs
Fraction sorbed to airborne particulates (phi):
0.000913 (Junge-Pankow, Mackay avg)
2.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.829E+005 L/kg (MCI method)
Log Koc: 5.452 (MCI method)
Koc : 4.625E+006 L/kg (Kow method)
Log Koc: 6.665 (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 v3.00):
Log BCF from regression-based method = 3.790 (BCF = 6161 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9525 days (HL = 89.63 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.310 (BCF = 2040)
Log BAF Arnot-Gobas method (upper trophic) = 6.383 (BAF = 2.413e+006)
log Kow used: 7.68 (estimated)
Volatilization from Water:
Henry LC: 1.06 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: 95.74 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 83.50 percent
Total to Air: 11.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0934 1.28 1000
Water 10.1 1.44e+003 1000
Soil 29.7 2.88e+003 1000
Sediment 60.1 1.3e+004 0
Persistence Time: 1.28e+003 hr