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CAS Number: 56797-43-4
SMILES : O=CCCCCCC=CCC=CCC=CCC
CHEM :
MOL FOR: C16 H26 O1
MOL WT : 234.38
------------------------------ 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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 327.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00039 (Modified Grain method)
VP (Pa, 25 deg C) : 0.052 (Modified Grain method)
Subcooled liquid VP: 0.000457 mm Hg (25 deg C, Mod-Grain method)
: 0.0609 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1908
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.83253 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.44E-003 atm-m3/mole (2.47E+002 Pa-m3/mole)
Group Method: 1.38E-004 atm-m3/mole (1.39E+001 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: 6.304E-004 atm-m3/mole (6.387E+001 Pa-m3/mole)
VP: 0.00039 mm Hg (source: MPBPVP)
WS: 0.191 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -1.001 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.061
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0290
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0019 (weeks )
Biowin4 (Primary Survey Model) : 3.9753 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8591
Biowin6 (MITI Non-Linear Model): 0.8937
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3281
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.0609 Pa (0.000457 mm Hg)
Log Koa (Koawin est ): 7.061
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.92E-005
Octanol/air (Koa) model: 2.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00178
Mackay model : 0.00392
Octanol/air (Koa) model: 0.000226
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.2462 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 225.0461 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.570 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00285 (Junge-Pankow, Mackay avg)
0.000226 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2407 L/kg (MCI method)
Log Koc: 3.381 (MCI method)
Koc : 1.116E+004 L/kg (Kow method)
Log Koc: 4.048 (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 = 3.668 (BCF = 4660 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0381 days (HL = 10.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.502 (BCF = 3175)
Log BAF Arnot-Gobas method (upper trophic) = 4.278 (BAF = 1.895e+004)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 0.000138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.057 hours
Half-Life from Model Lake : 216.3 hours (9.011 days)
Removal In Wastewater Treatment:
Total removal: 92.41 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.53 percent
Total to Air: 0.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0614 0.453 1000
Water 20.2 360 1000
Soil 78.2 720 1000
Sediment 1.49 3.24e+003 0
Persistence Time: 436 hr