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CAS Number: 56797-44-5
SMILES : CCC=CCC=CCC=CCCCCCCC=O
CHEM :
MOL FOR: C17 H28 O1
MOL WT : 248.41
------------------------------ 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) = 6.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0194 (Modified Grain method)
Subcooled liquid VP: 0.000233 mm Hg (25 deg C, Mod-Grain method)
: 0.031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.06085
log Kow used: 6.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.25622 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.24E-003 atm-m3/mole (3.28E+002 Pa-m3/mole)
Group Method: 1.94E-004 atm-m3/mole (1.97E+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: 7.789E-004 atm-m3/mole (7.892E+001 Pa-m3/mole)
VP: 0.000145 mm Hg (source: MPBPVP)
WS: 0.0609 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.56 (KowWin est)
Log Kaw used: -0.878 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0223
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9709 (weeks )
Biowin4 (Primary Survey Model) : 3.9550 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8668
Biowin6 (MITI Non-Linear Model): 0.8960
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3541
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): 0.0311 Pa (0.000233 mm Hg)
Log Koa (Koawin est ): 7.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-005
Octanol/air (Koa) model: 6.73E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00348
Mackay model : 0.00767
Octanol/air (Koa) model: 0.000538
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.6592 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 226.4592 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.630 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.567 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):
0.00557 (Junge-Pankow, Mackay avg)
0.000538 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4386 L/kg (MCI method)
Log Koc: 3.642 (MCI method)
Koc : 2.11E+004 L/kg (Kow method)
Log Koc: 4.324 (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 = 3.992 (BCF = 9826 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1772 days (HL = 15.04 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.480 (BCF = 3023)
Log BAF Arnot-Gobas method (upper trophic) = 4.880 (BAF = 7.581e+004)
log Kow used: 6.56 (estimated)
Volatilization from Water:
Henry LC: 0.000194 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.365 hours
Half-Life from Model Lake : 201.6 hours (8.4 days)
Removal In Wastewater Treatment:
Total removal: 93.52 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.69 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0615 0.452 1000
Water 19.6 360 1000
Soil 78.1 720 1000
Sediment 2.26 3.24e+003 0
Persistence Time: 439 hr