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CAS Number: 41411-01-2
SMILES : CC(=C)C1CC(=O)CCC1(C)C=C
CHEM :
MOL FOR: C12 H18 O1
MOL WT : 178.28
------------------------------ 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) = 3.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.054 (Modified Grain method)
VP (Pa, 25 deg C) : 7.21 (Modified Grain method)
Subcooled liquid VP: 0.0588 mm Hg (25 deg C, Mod-Grain method)
: 7.84 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 41.11
log Kow used: 3.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 134.62 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.83E-004 atm-m3/mole (1.86E+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: 3.081E-004 atm-m3/mole (3.122E+001 Pa-m3/mole)
VP: 0.054 mm Hg (source: MPBPVP)
WS: 41.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.67 (KowWin est)
Log Kaw used: -2.126 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.796
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4856
Biowin2 (Non-Linear Model) : 0.1546
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5706 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4149 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4705
Biowin6 (MITI Non-Linear Model): 0.3482
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7374
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): 7.84 Pa (0.0588 mm Hg)
Log Koa (Koawin est ): 5.796
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.83E-007
Octanol/air (Koa) model: 1.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.38E-005
Mackay model : 3.06E-005
Octanol/air (Koa) model: 1.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.5131 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.373 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec
Half-Life = 0.833 Days (at 7E11 mol/cm3)
Half-Life = 20.003 Hrs
Fraction sorbed to airborne particulates (phi):
2.22E-005 (Junge-Pankow, Mackay avg)
1.23E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 393.5 L/kg (MCI method)
Log Koc: 2.595 (MCI method)
Koc : 1415 L/kg (Kow method)
Log Koc: 3.151 (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 = 2.089 (BCF = 122.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0586 days (HL = 0.8738 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.324 (BCF = 211)
Log BAF Arnot-Gobas method (upper trophic) = 2.324 (BAF = 211.1)
log Kow used: 3.67 (estimated)
Volatilization from Water:
Henry LC: 0.000183 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.634 hours
Half-Life from Model Lake : 173.4 hours (7.226 days)
Removal In Wastewater Treatment:
Total removal: 23.70 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.67 percent
Total to Air: 6.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.218 2.41 1000
Water 15.4 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.336 8.1e+003 0
Persistence Time: 805 hr