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CAS Number: 83725-57-9
SMILES : CC(C)CCCC(C)CCCC(C)CCCC(=C)C=O
CHEM :
MOL FOR: C19 H36 O1
MOL WT : 280.50
------------------------------ 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) = 7.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000483 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0644 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002955
log Kow used: 7.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.018036 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.93E-003 atm-m3/mole (3.98E+002 Pa-m3/mole)
Group Method: 4.55E-002 atm-m3/mole (4.62E+003 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: 6.033E-002 atm-m3/mole (6.113E+003 Pa-m3/mole)
VP: 0.000483 mm Hg (source: MPBPVP)
WS: 0.00296 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.88 (KowWin est)
Log Kaw used: -0.794 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.674
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8986
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6397 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5958
Biowin6 (MITI Non-Linear Model): 0.7053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2297
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): 0.0644 Pa (0.000483 mm Hg)
Log Koa (Koawin est ): 8.674
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E-005
Octanol/air (Koa) model: 0.000116
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00168
Mackay model : 0.00371
Octanol/air (Koa) model: 0.00919
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.7326 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.303 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec
Half-Life = 6.297 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0027 (Junge-Pankow, Mackay avg)
0.00919 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8361 L/kg (MCI method)
Log Koc: 3.922 (MCI method)
Koc : 1.134E+005 L/kg (Kow method)
Log Koc: 5.054 (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 = 3.095 (BCF = 1245 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2347 days (HL = 17.17 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 383.3)
Log BAF Arnot-Gobas method (upper trophic) = 4.953 (BAF = 8.97e+004)
log Kow used: 7.88 (estimated)
Volatilization from Water:
Henry LC: 0.0455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.731 hours
Half-Life from Model Lake : 159.3 hours (6.638 days)
Removal In Wastewater Treatment:
Total removal: 94.08 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.86 percent
Total to Air: 0.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.93 4.47 1000
Water 34.7 900 1000
Soil 60.9 1.8e+003 1000
Sediment 3.54 8.1e+003 0
Persistence Time: 419 hr