SMILES : O=C(C=C(C(C1C)(CC(C(=C)C)C2)C)C2)C1
CHEM : 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methyl
ethenyl)-, 4R-(4.alpha.,4a.alpha.,6.beta.) -
CAS NUM: 004674-50-4
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 298.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 76.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00123 (Modified Grain method)
Subcooled liquid VP: 0.00381 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.375
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6013 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.41E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.488E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -2.239 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.119
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4665
Biowin2 (Non-Linear Model) : 0.0938
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4821 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3571 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3715
Biowin6 (MITI Non-Linear Model): 0.1526
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7505
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): 0.508 Pa (0.00381 mm Hg)
Log Koa (Koawin est ): 7.119
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.91E-006
Octanol/air (Koa) model: 3.23E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000213
Mackay model : 0.000472
Octanol/air (Koa) model: 0.000258
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.1583 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.872 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec
Half-Life = 0.490 Days (at 7E11 mol/cm3)
Half-Life = 11.766 Hrs
Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2124
Log Koc: 3.327
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.060 (BCF = 1148)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 0.000141 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.52 hours
Half-Life from Model Lake : 207.3 hours (8.637 days)
Removal In Wastewater Treatment:
Total removal: 74.24 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.10 percent
Total to Air: 1.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0787 1.52 1000
Water 9.93 900 1000
Soil 72.5 1.8e+003 1000
Sediment 17.5 8.1e+003 0
Persistence Time: 1.19e+003 hr