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CAS Number: 42185-47-7
SMILES : CC1CCC(C(=O)C1C)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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 199.50 (Adapted Stein & Brown method)
Melting Pt (deg C): -6.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.53 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 70.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 777.3
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1744.5 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: 1.04E-004 atm-m3/mole (1.06E+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: 1.258E-004 atm-m3/mole (1.275E+001 Pa-m3/mole)
VP: 0.53 mm Hg (source: MPBPVP)
WS: 777 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -2.309 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.689
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6876
Biowin2 (Non-Linear Model) : 0.6375
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8668 (weeks )
Biowin4 (Primary Survey Model) : 3.6232 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4907
Biowin6 (MITI Non-Linear Model): 0.3668
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0838
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): 64.9 Pa (0.487 mm Hg)
Log Koa (Koawin est ): 4.689
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.62E-008
Octanol/air (Koa) model: 1.2E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.67E-006
Mackay model : 3.7E-006
Octanol/air (Koa) model: 9.6E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.0070 E-12 cm3/molecule-sec
Half-Life = 0.535 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.68E-006 (Junge-Pankow, Mackay avg)
9.6E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 76.25 L/kg (MCI method)
Log Koc: 1.882 (MCI method)
Koc : 273.6 L/kg (Kow method)
Log Koc: 2.437 (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 = 1.236 (BCF = 17.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3800 days (HL = 0.4169 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.345 (BCF = 22.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.345 (BAF = 22.14)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 0.000104 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.875 hours
Half-Life from Model Lake : 185.2 hours (7.717 days)
Removal In Wastewater Treatment:
Total removal: 7.70 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.60 percent
Total to Air: 5.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.98 12.8 1000
Water 27.4 360 1000
Soil 70.5 720 1000
Sediment 0.135 3.24e+003 0
Persistence Time: 364 hr