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CAS Number: 7429-44-9
SMILES : O=C(C(OC)CCC1)C1
CHEM : Cyclohexanone, 2-methoxy-
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 0.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.83 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.762 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 102 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.989e+004
log Kow used: 0.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2745e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.24E-006 atm-m3/mole (4.29E-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: 6.461E-006 atm-m3/mole (6.547E-001 Pa-m3/mole)
VP: 0.762 mm Hg (source: MPBPVP)
WS: 1.99E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.79 (KowWin est)
Log Kaw used: -3.761 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.551
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3460
Biowin2 (Non-Linear Model) : 0.0633
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8848 (weeks )
Biowin4 (Primary Survey Model) : 3.6309 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5418
Biowin6 (MITI Non-Linear Model): 0.5958
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3332
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 92.9 Pa (0.697 mm Hg)
Log Koa (Koawin est ): 4.551
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E-008
Octanol/air (Koa) model: 8.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.17E-006
Mackay model : 2.58E-006
Octanol/air (Koa) model: 6.98E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.9819 E-12 cm3/molecule-sec
Half-Life = 0.465 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.585 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-006 (Junge-Pankow, Mackay avg)
6.98E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.294 L/kg (MCI method)
Log Koc: 0.863 (MCI method)
Koc : 29.31 L/kg (Kow method)
Log Koc: 1.467 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1845 days (HL = 0.06539 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.133 (BCF = 1.359)
Log BAF Arnot-Gobas method (upper trophic) = 0.133 (BAF = 1.359)
log Kow used: 0.79 (estimated)
Volatilization from Water:
Henry LC: 4.24E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 157.5 hours (6.562 days)
Half-Life from Model Lake : 1813 hours (75.54 days)
Removal In Wastewater Treatment:
Total removal: 2.11 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 0.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 11.2 1000
Water 41.4 360 1000
Soil 57.1 720 1000
Sediment 0.0886 3.24e+003 0
Persistence Time: 362 hr