SMILES : CC(=O)CC1CC2C(CC1)C(CC2C)(C)C
CHEM : Ethanone, 1-(2,3,4,5,6,7-hexahydro-1,1,3-trimethyl-1H-inden-5-yl)-
CAS NUM: 087641-23-4
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 279.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00458 (Modified Grain method)
Subcooled liquid VP: 0.00988 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.521
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.5477 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.89E-004 atm-m3/mole
Group Method: 8.29E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.055E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4646
Biowin2 (Non-Linear Model) : 0.0891
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4732 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3512 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4157
Biowin6 (MITI Non-Linear Model): 0.1511
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5046
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): 1.32 Pa (0.00988 mm Hg)
Log Koa (Koawin est ): 6.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.28E-006
Octanol/air (Koa) model: 4.55E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.23E-005
Mackay model : 0.000182
Octanol/air (Koa) model: 3.64E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.5549 E-12 cm3/molecule-sec
Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.227 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2041
Log Koc: 3.310
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.645 (BCF = 441.5)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 20.15 hours
Half-Life from Model Lake : 256.5 hours (10.69 days)
Removal In Wastewater Treatment:
Total removal: 48.94 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 46.38 percent
Total to Air: 2.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.511 10.5 1000
Water 12.8 900 1000
Soil 80 1.8e+003 1000
Sediment 6.65 8.1e+003 0
Persistence Time: 1.07e+003 hr