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CAS Number: 54440-17-4
SMILES : CC1C(=O)c2ccccc2C1(C)C
CHEM : 2,3,3-trimethyl-2H-inden-1-one
MOL FOR: C12 H14 O1
MOL WT : 174.24
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00496 (Modified Grain method)
VP (Pa, 25 deg C) : 0.661 (Modified Grain method)
Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)
: 1.42 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 73.7
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 99.472 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-005 atm-m3/mole (1.13E+000 Pa-m3/mole)
Group Method: 4.25E-006 atm-m3/mole (4.31E-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: 1.543E-005 atm-m3/mole (1.563E+000 Pa-m3/mole)
VP: 0.00496 mm Hg (source: MPBPVP)
WS: 73.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -3.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.739
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4875
Biowin2 (Non-Linear Model) : 0.1622
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5795 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4207 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4257
Biowin6 (MITI Non-Linear Model): 0.2968
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4710
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): 1.41 Pa (0.0106 mm Hg)
Log Koa (Koawin est ): 6.739
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-006
Octanol/air (Koa) model: 1.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-005
Mackay model : 0.00017
Octanol/air (Koa) model: 0.000108
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.9263 E-12 cm3/molecule-sec
Half-Life = 1.805 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.658 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000123 (Junge-Pankow, Mackay avg)
0.000108 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 420.6 L/kg (MCI method)
Log Koc: 2.624 (MCI method)
Koc : 1003 L/kg (Kow method)
Log Koc: 3.001 (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 = 1.323 (BCF = 21.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4650 days (HL = 2.917 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.338 (BCF = 217.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.338 (BAF = 217.9)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 4.25E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 183.2 hours (7.633 days)
Half-Life from Model Lake : 2109 hours (87.88 days)
Removal In Wastewater Treatment:
Total removal: 11.15 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.77 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 43.3 1000
Water 19.2 900 1000
Soil 79.2 1.8e+003 1000
Sediment 0.447 8.1e+003 0
Persistence Time: 1.04e+003 hr