SMILES : O=C(CCC(=C(CCC1)C)C1(C)C)C
CHEM : 2-Butanone, 4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS NUM: 017283-81-7
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 257.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0162 (Modified Grain method)
Subcooled liquid VP: 0.0296 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.017
log Kow used: 4.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.341 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.55E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.594E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.35 (KowWin est)
Log Kaw used: -1.730 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.080
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4779
Biowin2 (Non-Linear Model) : 0.1271
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5351 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3917 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4791
Biowin6 (MITI Non-Linear Model): 0.4488
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5164
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): 3.95 Pa (0.0296 mm Hg)
Log Koa (Koawin est ): 6.080
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.6E-007
Octanol/air (Koa) model: 2.95E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.75E-005
Mackay model : 6.08E-005
Octanol/air (Koa) model: 2.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 119.0517 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.078 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec
Half-Life = 0.024 Days (at 7E11 mol/cm3)
Half-Life = 34.337 Min
Fraction sorbed to airborne particulates (phi): 4.41E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 625.1
Log Koc: 2.796
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.649 (BCF = 446.1)
log Kow used: 4.35 (estimated)
Volatilization from Water:
Henry LC: 0.000455 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.764 hours
Half-Life from Model Lake : 152 hours (6.332 days)
Removal In Wastewater Treatment:
Total removal: 54.26 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 45.08 percent
Total to Air: 8.77 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0324 0.452 1000
Water 9.81 900 1000
Soil 84.9 1.8e+003 1000
Sediment 5.22 8.1e+003 0
Persistence Time: 994 hr