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CAS Number: 35413-38-8
SMILES : CC1CCC(=O)C(C1)(C)C
CHEM :
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.664 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 88.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 724.3
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2457.7 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.20E-004 atm-m3/mole (1.21E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.692E-004 atm-m3/mole (1.714E+001 Pa-m3/mole)
VP: 0.664 mm Hg (source: MPBPVP)
WS: 724 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -2.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5037
Biowin2 (Non-Linear Model) : 0.2389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6547 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4698 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5532
Biowin6 (MITI Non-Linear Model): 0.5862
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4493
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): 81.2 Pa (0.609 mm Hg)
Log Koa (Koawin est ): 4.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-008
Octanol/air (Koa) model: 1.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-006
Mackay model : 2.96E-006
Octanol/air (Koa) model: 1.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.9855 E-12 cm3/molecule-sec
Half-Life = 0.765 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.177 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.15E-006 (Junge-Pankow, Mackay avg)
1.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.29 L/kg (MCI method)
Log Koc: 1.828 (MCI method)
Koc : 284.3 L/kg (Kow method)
Log Koc: 2.454 (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 v3.01):
Log BCF from regression-based method = 1.260 (BCF = 18.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5964 days (HL = 0.2533 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.330 (BCF = 21.39)
Log BAF Arnot-Gobas method (upper trophic) = 1.330 (BAF = 21.39)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.986 hours
Half-Life from Model Lake : 175.5 hours (7.313 days)
Removal In Wastewater Treatment:
Total removal: 8.41 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.65 percent
Total to Air: 5.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.05 18.4 1000
Water 25.9 900 1000
Soil 71.9 1.8e+003 1000
Sediment 0.133 8.1e+003 0
Persistence Time: 583 hr