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: 126146-63-2
SMILES : CCCCCCCC1C(O1)CC#CC#CC(=O)C=C
CHEM :
MOL FOR: C17 H22 O2
MOL WT : 258.36
------------------------------ 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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 351.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.99E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00265 (Modified Grain method)
Subcooled liquid VP: 0.000254 mm Hg (25 deg C, Mod-Grain method)
: 0.0338 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.87
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.61958 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.06E-008 atm-m3/mole (6.14E-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: 1.748E-006 atm-m3/mole (1.771E-001 Pa-m3/mole)
VP: 1.99E-005 mm Hg (source: MPBPVP)
WS: 3.87 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -5.606 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.986
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3924
Biowin2 (Non-Linear Model) : 0.0630
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8954 (weeks )
Biowin4 (Primary Survey Model) : 3.7121 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4525
Biowin6 (MITI Non-Linear Model): 0.2052
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1701
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): 0.0339 Pa (0.000254 mm Hg)
Log Koa (Koawin est ): 9.986
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.86E-005
Octanol/air (Koa) model: 0.00238
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00319
Mackay model : 0.00704
Octanol/air (Koa) model: 0.16
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.8363 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.920 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.181000 E-17 cm3/molecule-sec
Half-Life = 6.331 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.00511 (Junge-Pankow, Mackay avg)
0.16 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2716 L/kg (MCI method)
Log Koc: 3.434 (MCI method)
Koc : 2837 L/kg (Kow method)
Log Koc: 3.453 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.154E-003 L/mol-sec
Ka Half-Life at pH 7: 101.968 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.556 (BCF = 360 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2868 days (HL = 0.5167 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.304 (BCF = 201.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.304 (BAF = 201.5)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 6.06E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.553E+004 hours (647.1 days)
Half-Life from Model Lake : 1.696E+005 hours (7065 days)
Removal In Wastewater Treatment:
Total removal: 49.60 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 49.12 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 3.75 1000
Water 22 360 1000
Soil 75.9 720 1000
Sediment 1.9 3.24e+003 0
Persistence Time: 528 hr