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CAS Num: 013171-00-1
SMILES : O=C(c(c(c(cc1C(C)(C)C)C(C2)(C)C)C2)c1)C
CHEM : Ethanone, 1- 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-
4-yl -
MOL FOR: C17 H24 O1
MOL WT : 244.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 319.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 96.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0192 (Modified Grain method)
Subcooled liquid VP: 0.000705 mm Hg (25 deg C, Mod-Grain method)
: 0.094 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: 7.05E-006 atm-m3/mole (7.15E-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: 2.103E-004 atm-m3/mole (2.131E+001 Pa-m3/mole)
VP: 0.000144 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) : 0.2210
Biowin6 (MITI Non-Linear Model): 0.0810
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1344
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): 0.094 Pa (0.000705 mm Hg)
Log Koa (Koawin est ): 8.816
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.19E-005
Octanol/air (Koa) model: 0.000161
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00115
Mackay model : 0.00255
Octanol/air (Koa) model: 0.0127
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.4380 E-12 cm3/molecule-sec
Half-Life = 1.438 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.256 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00185 (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 : 5097 L/kg (MCI method)
Log Koc: 3.707 (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) = 0.4376 days (HL = 2.739 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.976 (BCF = 946.9)
Log BAF Arnot-Gobas method (upper trophic) = 3.094 (BAF = 1241)
log Kow used: 5.93 (estimated)
Volatilization from Water:
Henry LC: 7.05E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 131.4 hours (5.476 days)
Half-Life from Model Lake : 1565 hours (65.2 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 0.664 34.5 1000
Water 12.8 1.44e+003 1000
Soil 81.9 2.88e+003 1000
Sediment 4.65 1.3e+004 0
Persistence Time: 1.69e+003 hr