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CAS Number: 60609-53-2
SMILES : O=CCCCCCCC=CCCCCC(CC)C
CHEM : 8-Hexadecenal, 14-methyl-, (Z)-
MOL FOR: C17 H32 O1
MOL WT : 252.44
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 6.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000377 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0503 (Modified Grain method)
Subcooled liquid VP: 0.000532 mm Hg (25 deg C, Mod-Grain method)
: 0.071 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02867
log Kow used: 6.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.089164 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.18E-003 atm-m3/mole (4.24E+002 Pa-m3/mole)
Group Method: 3.38E-003 atm-m3/mole (3.42E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.368E-003 atm-m3/mole (4.426E+002 Pa-m3/mole)
VP: 0.000377 mm Hg (source: MPBPVP)
WS: 0.0287 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.91 (KowWin est)
Log Kaw used: -0.767 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.677
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9120
Biowin2 (Non-Linear Model) : 0.9986
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6636 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6802 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8786
Biowin6 (MITI Non-Linear Model): 0.9371
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7725
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): 0.0709 Pa (0.000532 mm Hg)
Log Koa (Koawin est ): 7.677
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.23E-005
Octanol/air (Koa) model: 1.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00153
Mackay model : 0.00337
Octanol/air (Koa) model: 0.000933
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 97.6963 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 105.2963 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.314 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.219 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00245 (Junge-Pankow, Mackay avg)
0.000933 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3862 L/kg (MCI method)
Log Koc: 3.587 (MCI method)
Koc : 3.296E+004 L/kg (Kow method)
Log Koc: 4.518 (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 = 2.853 (BCF = 713.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9492 days (HL = 8.896 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.097 (BCF = 1251)
Log BAF Arnot-Gobas method (upper trophic) = 4.445 (BAF = 2.787e+004)
log Kow used: 6.91 (estimated)
Volatilization from Water:
Henry LC: 0.00338 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.897 hours
Half-Life from Model Lake : 153.9 hours (6.413 days)
Removal In Wastewater Treatment:
Total removal: 93.85 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.76 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.133 1.17 1000
Water 13.3 900 1000
Soil 84.5 1.8e+003 1000
Sediment 2.1 8.1e+003 0
Persistence Time: 735 hr