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CAS Number: 72008-46-9
SMILES : O=C1CCC(C)(C)C(CCC(=O)(C))=C1C
CHEM :
MOL FOR: C13 H20 O2
MOL WT : 208.30
------------------------------ 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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000789 (Modified Grain method)
VP (Pa, 25 deg C) : 0.105 (Modified Grain method)
Subcooled liquid VP: 0.00318 mm Hg (25 deg C, Mod-Grain method)
: 0.425 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 244
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 255.61 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.27E-008 atm-m3/mole (9.39E-003 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: 8.863E-007 atm-m3/mole (8.980E-002 Pa-m3/mole)
VP: 0.000789 mm Hg (source: MPBPVP)
WS: 244 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: -5.421 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4781
Biowin2 (Non-Linear Model) : 0.0705
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4818 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3493 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5355
Biowin6 (MITI Non-Linear Model): 0.4970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7883
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): 0.424 Pa (0.00318 mm Hg)
Log Koa (Koawin est ): 8.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-006
Octanol/air (Koa) model: 2.52E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000256
Mackay model : 0.000566
Octanol/air (Koa) model: 0.00201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.4188 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.173 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.000411 (Junge-Pankow, Mackay avg)
0.00201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 81.1 L/kg (MCI method)
Log Koc: 1.909 (MCI method)
Koc : 560.9 L/kg (Kow method)
Log Koc: 2.749 (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 = 1.375 (BCF = 23.72 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7128 days (HL = 0.1937 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.421 (BCF = 26.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.421 (BAF = 26.34)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 9.27E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9117 hours (379.9 days)
Half-Life from Model Lake : 9.958E+004 hours (4149 days)
Removal In Wastewater Treatment:
Total removal: 3.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.27 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0719 1.44 1000
Water 25.3 900 1000
Soil 74.5 1.8e+003 1000
Sediment 0.147 8.1e+003 0
Persistence Time: 919 hr