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CAS Number: 185429-83-8
SMILES : CC1C2=C(CCCC2(C)C)CCC1(C)C(=O)C
CHEM : 1-(1,2,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone
MOL FOR: C16 H26 O1
MOL WT : 234.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.78 (Adapted Stein & Brown method)
Melting Pt (deg C): 85.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0011 (Modified Grain method)
VP (Pa, 25 deg C) : 0.147 (Modified Grain method)
Subcooled liquid VP: 0.00421 mm Hg (25 deg C, Mod-Grain method)
: 0.562 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.077
log Kow used: 5.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.066 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.70E-004 atm-m3/mole (4.76E+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: 3.150E-004 atm-m3/mole (3.192E+001 Pa-m3/mole)
VP: 0.0011 mm Hg (source: MPBPVP)
WS: 1.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.18 (KowWin est)
Log Kaw used: -1.716 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.896
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) : 0.3810
Biowin6 (MITI Non-Linear Model): 0.1886
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1827
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): 0.561 Pa (0.00421 mm Hg)
Log Koa (Koawin est ): 6.896
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.34E-006
Octanol/air (Koa) model: 1.93E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000193
Mackay model : 0.000427
Octanol/air (Koa) model: 0.000155
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.3044 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.000 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi):
0.00031 (Junge-Pankow, Mackay avg)
0.000155 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3395 L/kg (MCI method)
Log Koc: 3.531 (MCI method)
Koc : 9681 L/kg (Kow method)
Log Koc: 3.986 (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 = 3.087 (BCF = 1223 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0453 days (HL = 11.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.505 (BCF = 3201)
Log BAF Arnot-Gobas method (upper trophic) = 3.733 (BAF = 5409)
log Kow used: 5.18 (estimated)
Volatilization from Water:
Henry LC: 0.00047 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.469 hours
Half-Life from Model Lake : 166.2 hours (6.926 days)
Removal In Wastewater Treatment:
Total removal: 83.48 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 80.41 percent
Total to Air: 2.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0249 0.445 1000
Water 7.83 1.44e+003 1000
Soil 90.2 2.88e+003 1000
Sediment 1.91 1.3e+004 0
Persistence Time: 1.38e+003 hr