This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 068140-48-7
SMILES : O=C(c(c(cc(c1C(C2C)C(C)C)C2(C)C)C)c1)C
CHEM : Ethanone, 1-[2,3-dihydro-1,1,2,6-tetramethyl-3-(1-methylethyl)-1H-ind
en-5-yl]-
MOL FOR: C18 H26 O1
MOL WT : 258.41
------------------------------ 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) = 6.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 329.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 103.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.83E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00911 (Modified Grain method)
Subcooled liquid VP: 0.000396 mm Hg (25 deg C, Mod-Grain method)
: 0.0528 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.0869
log Kow used: 6.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.26215 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.22E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 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: 2.672E-004 atm-m3/mole (2.708E+001 Pa-m3/mole)
VP: 6.83E-005 mm Hg (source: MPBPVP)
WS: 0.0869 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.31 (KowWin est)
Log Kaw used: -2.763 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.073
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5568
Biowin2 (Non-Linear Model) : 0.1567
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2438 (months )
Biowin4 (Primary Survey Model) : 3.1622 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1411
Biowin6 (MITI Non-Linear Model): 0.0472
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1379
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): 0.0528 Pa (0.000396 mm Hg)
Log Koa (Koawin est ): 9.073
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.68E-005
Octanol/air (Koa) model: 0.00029
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00205
Mackay model : 0.00452
Octanol/air (Koa) model: 0.0227
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.5196 E-12 cm3/molecule-sec
Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.576 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00329 (Junge-Pankow, Mackay avg)
0.0227 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9835 L/kg (MCI method)
Log Koc: 3.993 (MCI method)
Koc : 4.083E+004 L/kg (Kow method)
Log Koc: 4.611 (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 = 3.245 (BCF = 1757 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5070 days (HL = 3.214 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.961 (BCF = 914.3)
Log BAF Arnot-Gobas method (upper trophic) = 3.258 (BAF = 1811)
log Kow used: 6.31 (estimated)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 50.15 hours (2.09 days)
Half-Life from Model Lake : 681.9 hours (28.41 days)
Removal In Wastewater Treatment:
Total removal: 93.11 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.32 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 0.336 13.2 1000
Water 11.6 1.44e+003 1000
Soil 80.2 2.88e+003 1000
Sediment 7.85 1.3e+004 0
Persistence Time: 1.72e+003 hr