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CAS Number: 4117-11-7
SMILES : CCCCCCCC=CCC#CC#CC(=O)C=C
CHEM :
MOL FOR: C17 H22 O1
MOL WT : 242.36
------------------------------ 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) = 5.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.67E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00623 (Modified Grain method)
Subcooled liquid VP: 0.000424 mm Hg (25 deg C, Mod-Grain method)
: 0.0565 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3676
log Kow used: 5.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.065702 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 : 4.34E-005 atm-m3/mole (4.39E+000 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: 4.051E-005 atm-m3/mole (4.105E+000 Pa-m3/mole)
VP: 4.67E-005 mm Hg (source: MPBPVP)
WS: 0.368 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.68 (KowWin est)
Log Kaw used: -2.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.431
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7474
Biowin2 (Non-Linear Model) : 0.7227
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9394 (weeks )
Biowin4 (Primary Survey Model) : 3.7449 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4861
Biowin6 (MITI Non-Linear Model): 0.3848
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1388
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): 0.0565 Pa (0.000424 mm Hg)
Log Koa (Koawin est ): 8.431
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-005
Octanol/air (Koa) model: 6.62E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00191
Mackay model : 0.00423
Octanol/air (Koa) model: 0.00527
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.0411 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 129.6411 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.052 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.990 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.181000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.181000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.087 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.00307 (Junge-Pankow, Mackay avg)
0.00527 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.155E+004 L/kg (MCI method)
Log Koc: 4.062 (MCI method)
Koc : 1.83E+004 L/kg (Kow method)
Log Koc: 4.262 (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 = 3.415 (BCF = 2598 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3498 days (HL = 2.238 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.919 (BCF = 829.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.968 (BAF = 929.6)
log Kow used: 5.68 (estimated)
Volatilization from Water:
Henry LC: 4.34E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.59 hours
Half-Life from Model Lake : 377 hours (15.71 days)
Removal In Wastewater Treatment:
Total removal: 90.19 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.34 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.115 1.05 1000
Water 20.7 360 1000
Soil 72.2 720 1000
Sediment 6.94 3.24e+003 0
Persistence Time: 479 hr