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CAS Number: 38427-80-4
SMILES : CC1CC(=O)CC2C1(CC(CC2)C(C)C)C
CHEM : 6-isopropyl-4,4a-dimethyl-decalin-2-one
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ 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) = 4.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00247 (Modified Grain method)
VP (Pa, 25 deg C) : 0.329 (Modified Grain method)
Subcooled liquid VP: 0.00597 mm Hg (25 deg C, Mod-Grain method)
: 0.795 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.328
log Kow used: 4.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.526 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.89E-004 atm-m3/mole (2.92E+001 Pa-m3/mole)
Group Method: 8.29E-005 atm-m3/mole (8.40E+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: 2.172E-004 atm-m3/mole (2.200E+001 Pa-m3/mole)
VP: 0.00247 mm Hg (source: MPBPVP)
WS: 3.33 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.69 (KowWin est)
Log Kaw used: -1.928 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.618
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) : 0.3229
Biowin6 (MITI Non-Linear Model): 0.1313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8559
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): 0.796 Pa (0.00597 mm Hg)
Log Koa (Koawin est ): 6.618
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.77E-006
Octanol/air (Koa) model: 1.02E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000136
Mackay model : 0.000301
Octanol/air (Koa) model: 8.15E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 33.3806 E-12 cm3/molecule-sec
Half-Life = 0.320 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.845 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000219 (Junge-Pankow, Mackay avg)
8.15E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2212 L/kg (MCI method)
Log Koc: 3.345 (MCI method)
Koc : 5187 L/kg (Kow method)
Log Koc: 3.715 (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 = 2.759 (BCF = 574.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8104 days (HL = 6.462 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.228 (BCF = 1691)
Log BAF Arnot-Gobas method (upper trophic) = 3.265 (BAF = 1840)
log Kow used: 4.69 (estimated)
Volatilization from Water:
Henry LC: 8.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.05 hours
Half-Life from Model Lake : 256.5 hours (10.69 days)
Removal In Wastewater Treatment:
Total removal: 66.24 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 64.36 percent
Total to Air: 1.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.425 7.69 1000
Water 14 900 1000
Soil 83.8 1.8e+003 1000
Sediment 1.75 8.1e+003 0
Persistence Time: 1e+003 hr