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CAS Number: 1686-61-9

SMILES : CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C)C)C=C

CHEM : (4aS,4bS,7S,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

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