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CAS Number: 22460-53-3
SMILES : CC(=C)C1CCC(=O)CC1
CHEM :
MOL FOR: C9 H14 O1
MOL WT : 138.21
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.426 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 56.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 694.9
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2690.4 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.05E-004 atm-m3/mole (1.07E+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: 1.115E-004 atm-m3/mole (1.130E+001 Pa-m3/mole)
VP: 0.426 mm Hg (source: MPBPVP)
WS: 695 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -2.367 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.817
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6886
Biowin2 (Non-Linear Model) : 0.6441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8713 (weeks )
Biowin4 (Primary Survey Model) : 3.6261 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5228
Biowin6 (MITI Non-Linear Model): 0.5652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2230
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): 52.3 Pa (0.392 mm Hg)
Log Koa (Koawin est ): 4.817
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.74E-008
Octanol/air (Koa) model: 1.61E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-006
Mackay model : 4.59E-006
Octanol/air (Koa) model: 1.29E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 65.1551 E-12 cm3/molecule-sec
Half-Life = 0.164 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.970 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.33E-006 (Junge-Pankow, Mackay avg)
1.29E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 83.18 L/kg (MCI method)
Log Koc: 1.920 (MCI method)
Koc : 299.1 L/kg (Kow method)
Log Koc: 2.476 (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 = 1.281 (BCF = 19.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4795 days (HL = 0.3315 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.382 (BCF = 24.08)
Log BAF Arnot-Gobas method (upper trophic) = 1.382 (BAF = 24.08)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 0.000105 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.755 hours
Half-Life from Model Lake : 183.2 hours (7.632 days)
Removal In Wastewater Treatment:
Total removal: 7.90 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 percent
Total to Air: 5.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.589 3.36 1000
Water 27.2 360 1000
Soil 72 720 1000
Sediment 0.142 3.24e+003 0
Persistence Time: 362 hr