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CAS Number: 117591-81-8
SMILES : CC12CCCC(C1CCC(=C)C2C=Cc3cocc3)(C)C
CHEM :
MOL FOR: C20 H28 O1
MOL WT : 284.45
------------------------------ 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) = 7.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00439 (Modified Grain method)
Subcooled liquid VP: 0.000206 mm Hg (25 deg C, Mod-Grain method)
: 0.0275 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.003988
log Kow used: 7.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.013183 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.94E-002 atm-m3/mole (2.98E+003 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: 3.088E-003 atm-m3/mole (3.129E+002 Pa-m3/mole)
VP: 3.29E-005 mm Hg (source: MPBPVP)
WS: 0.00399 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: 0.080 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.620
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2443
Biowin2 (Non-Linear Model) : 0.0112
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1463 (months )
Biowin4 (Primary Survey Model) : 3.1305 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1753
Biowin6 (MITI Non-Linear Model): 0.0313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1726
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): 0.0275 Pa (0.000206 mm Hg)
Log Koa (Koawin est ): 7.620
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000109
Octanol/air (Koa) model: 1.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00393
Mackay model : 0.00866
Octanol/air (Koa) model: 0.000818
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 159.1755 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 166.7755 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.770 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.025000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 14.849999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.427 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.852 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0063 (Junge-Pankow, Mackay avg)
0.000818 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.998E+005 L/kg (MCI method)
Log Koc: 5.778 (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 = 3.779 (BCF = 6018 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2310 days (HL = 170.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.441 (BCF = 2760)
Log BAF Arnot-Gobas method (upper trophic) = 6.679 (BAF = 4.777e+006)
log Kow used: 7.70 (estimated)
Volatilization from Water:
Henry LC: 0.0294 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.755 hours
Half-Life from Model Lake : 160.6 hours (6.69 days)
Removal In Wastewater Treatment:
Total removal: 94.06 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.86 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0234 1.1 1000
Water 4.28 1.44e+003 1000
Soil 48.9 2.88e+003 1000
Sediment 46.8 1.3e+004 0
Persistence Time: 2.74e+003 hr