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CAS Number: 68155-67-9
SMILES : O=C(C(C(CC(C1C(CC2)(C)C)=C2)C)(C1)C)C
CHEM : Ethanone, 1-(1,2,3,4,6,7,8,8a-octahydro-2,3,8,8-tetramethyl-2-naphtha
lenyl)-
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00151 (Modified Grain method)
VP (Pa, 25 deg C) : 0.201 (Modified Grain method)
Subcooled liquid VP: 0.00492 mm Hg (25 deg C, Mod-Grain method)
: 0.655 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.725
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3851 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.98E-004 atm-m3/mole (4.03E+001 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: 1.709E-004 atm-m3/mole (1.732E+001 Pa-m3/mole)
VP: 0.00151 mm Hg (source: MPBPVP)
WS: 2.73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -1.789 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.499
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2749
Biowin2 (Non-Linear Model) : 0.0145
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2345 (months )
Biowin4 (Primary Survey Model) : 3.1805 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3799
Biowin6 (MITI Non-Linear Model): 0.1423
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0968
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): 0.656 Pa (0.00492 mm Hg)
Log Koa (Koawin est ): 6.499
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.57E-006
Octanol/air (Koa) model: 7.74E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000165
Mackay model : 0.000366
Octanol/air (Koa) model: 6.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.4665 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.183 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000265 (Junge-Pankow, Mackay avg)
6.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3327 L/kg (MCI method)
Log Koc: 3.522 (MCI method)
Koc : 5320 L/kg (Kow method)
Log Koc: 3.726 (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 = 2.776 (BCF = 597.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9155 days (HL = 8.232 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.300 (BCF = 1993)
Log BAF Arnot-Gobas method (upper trophic) = 3.357 (BAF = 2276)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 0.000398 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.814 hours
Half-Life from Model Lake : 170 hours (7.083 days)
Removal In Wastewater Treatment:
Total removal: 69.12 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 63.70 percent
Total to Air: 4.86 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0274 0.504 1000
Water 7.95 1.44e+003 1000
Soil 90.1 2.88e+003 1000
Sediment 1.9 1.3e+004 0
Persistence Time: 1.4e+003 hr