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CAS Number: 17610-24-1
SMILES : O=C(c(c(cc(c1C(CC2)(C)C)C2(C)C)C)c1)C
CHEM : 2'-Acetonaphthone, 5',6',7',8'-tetrahydro-3',5',5',8',8'-pentamethyl-
MOL FOR: C17 H24 O1
MOL WT : 244.38
------------------------------ 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) = 5.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 322.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 101.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000105 (Modified Grain method)
VP (Pa, 25 deg C) : 0.014 (Modified Grain method)
Subcooled liquid VP: 0.000579 mm Hg (25 deg C, Mod-Grain method)
: 0.0772 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.2202
log Kow used: 5.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1538 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.18E-005 atm-m3/mole (3.22E+000 Pa-m3/mole)
Group Method: 6.43E-006 atm-m3/mole (6.52E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.533E-004 atm-m3/mole (1.554E+001 Pa-m3/mole)
VP: 0.000105 mm Hg (source: MPBPVP)
WS: 0.22 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.93 (KowWin est)
Log Kaw used: -2.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.816
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3248
Biowin2 (Non-Linear Model) : 0.0222
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1376 (months )
Biowin4 (Primary Survey Model) : 3.0975 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3375
Biowin6 (MITI Non-Linear Model): 0.1443
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4248
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): 0.0772 Pa (0.000579 mm Hg)
Log Koa (Koawin est ): 8.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-005
Octanol/air (Koa) model: 0.000161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0014
Mackay model : 0.0031
Octanol/air (Koa) model: 0.0127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9974 E-12 cm3/molecule-sec
Half-Life = 0.669 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.023 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00225 (Junge-Pankow, Mackay avg)
0.0127 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5237 L/kg (MCI method)
Log Koc: 3.719 (MCI method)
Koc : 2.516E+004 L/kg (Kow method)
Log Koc: 4.401 (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 = 2.993 (BCF = 983.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9926 days (HL = 9.831 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.482 (BCF = 3033)
Log BAF Arnot-Gobas method (upper trophic) = 4.092 (BAF = 1.236e+004)
log Kow used: 5.93 (estimated)
Volatilization from Water:
Henry LC: 6.43E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 143.9 hours (5.997 days)
Half-Life from Model Lake : 1701 hours (70.89 days)
Removal In Wastewater Treatment:
Total removal: 91.83 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.06 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.381 16 1000
Water 12.8 1.44e+003 1000
Soil 82 2.88e+003 1000
Sediment 4.79 1.3e+004 0
Persistence Time: 1.68e+003 hr