This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 17015-33-7
SMILES : CC1=CCC(CC1(=O))c2coc(c2)CC(C)C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 4.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 92.98 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0158 (Modified Grain method)
Subcooled liquid VP: 0.000539 mm Hg (25 deg C, Mod-Grain method)
: 0.0718 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.876
log Kow used: 4.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4663 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 : 7.81E-006 atm-m3/mole (7.92E-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: 1.265E-005 atm-m3/mole (1.282E+000 Pa-m3/mole)
VP: 0.000119 mm Hg (source: MPBPVP)
WS: 2.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.70 (KowWin est)
Log Kaw used: -3.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7531
Biowin2 (Non-Linear Model) : 0.6013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5136 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3533 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0859
Biowin6 (MITI Non-Linear Model): 0.0752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6679
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): 0.0719 Pa (0.000539 mm Hg)
Log Koa (Koawin est ): 8.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-005
Octanol/air (Koa) model: 3.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00151
Mackay model : 0.00333
Octanol/air (Koa) model: 0.00307
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 293.5322 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.236 Min
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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00242 (Junge-Pankow, Mackay avg)
0.00307 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4696 L/kg (MCI method)
Log Koc: 3.672 (MCI method)
Koc : 5253 L/kg (Kow method)
Log Koc: 3.720 (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 = 2.767 (BCF = 584.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3012 days (HL = 0.4998 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.307 (BCF = 202.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.307 (BAF = 202.8)
log Kow used: 4.70 (estimated)
Volatilization from Water:
Henry LC: 7.81E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 115.8 hours (4.826 days)
Half-Life from Model Lake : 1391 hours (57.97 days)
Removal In Wastewater Treatment:
Total removal: 66.05 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 65.33 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0323 0.708 1000
Water 16.5 900 1000
Soil 79.1 1.8e+003 1000
Sediment 4.45 8.1e+003 0
Persistence Time: 1.09e+003 hr