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CAS Number: 930-56-3
SMILES : C(C1C)C1C(=O)C
CHEM : ETHANONE, 1-(2-METHYLCYCLOPROPYL)-
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 0.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 115.99 (Adapted Stein & Brown method)
Melting Pt (deg C): -49.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 22.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.97E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.727e+004
log Kow used: 0.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18507 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.11E-005 atm-m3/mole (5.18E+000 Pa-m3/mole)
Group Method: 2.39E-005 atm-m3/mole (2.42E+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: 1.660E-004 atm-m3/mole (1.682E+001 Pa-m3/mole)
VP: 22.2 mm Hg (source: MPBPVP)
WS: 1.73E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.98 (KowWin est)
Log Kaw used: -2.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.660
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7077
Biowin2 (Non-Linear Model) : 0.7617
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9598 (weeks )
Biowin4 (Primary Survey Model) : 3.6839 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5833
Biowin6 (MITI Non-Linear Model): 0.6323
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2439
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): 2.79E+003 Pa (20.9 mm Hg)
Log Koa (Koawin est ): 3.660
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.08E-009
Octanol/air (Koa) model: 1.12E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.89E-008
Mackay model : 8.61E-008
Octanol/air (Koa) model: 8.98E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5890 E-12 cm3/molecule-sec
Half-Life = 18.158 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.25E-008 (Junge-Pankow, Mackay avg)
8.98E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.02 L/kg (MCI method)
Log Koc: 1.147 (MCI method)
Koc : 46 L/kg (Kow method)
Log Koc: 1.663 (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) = -1.0563 days (HL = 0.08784 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.223 (BCF = 1.67)
Log BAF Arnot-Gobas method (upper trophic) = 0.223 (BAF = 1.67)
log Kow used: 0.98 (estimated)
Volatilization from Water:
Henry LC: 2.39E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 25.28 hours (1.053 days)
Half-Life from Model Lake : 358.9 hours (14.95 days)
Removal In Wastewater Treatment:
Total removal: 3.17 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 8.83 436 1000
Water 35.8 360 1000
Soil 55.3 720 1000
Sediment 0.0865 3.24e+003 0
Persistence Time: 384 hr