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CAS Number: 13552-95-9
SMILES : CCCCCC=CCC=CCCC=O
CHEM : trideca-4,7-dienal
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00547 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.73 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.676
log Kow used: 4.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.741 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-003 atm-m3/mole (1.20E+002 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+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: 3.805E-004 atm-m3/mole (3.855E+001 Pa-m3/mole)
VP: 0.00547 mm Hg (source: MPBPVP)
WS: 3.68 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (KowWin est)
Log Kaw used: -1.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.127
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0481
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0904 (weeks )
Biowin4 (Primary Survey Model) : 4.0331 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9165
Biowin6 (MITI Non-Linear Model): 0.9426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4492
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): 0.768 Pa (0.00576 mm Hg)
Log Koa (Koawin est ): 6.127
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.91E-006
Octanol/air (Koa) model: 3.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000141
Mackay model : 0.000312
Octanol/air (Koa) model: 2.63E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.2892 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 159.4892 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.890 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.805 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000227 (Junge-Pankow, Mackay avg)
2.63E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 397.7 L/kg (MCI method)
Log Koc: 2.600 (MCI method)
Koc : 2272 L/kg (Kow method)
Log Koc: 3.356 (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 v3.00):
Log BCF from regression-based method = 2.838 (BCF = 688.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5322 days (HL = 3.406 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.058 (BCF = 1143)
Log BAF Arnot-Gobas method (upper trophic) = 3.073 (BAF = 1184)
log Kow used: 4.81 (estimated)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.81 hours
Half-Life from Model Lake : 180.3 hours (7.511 days)
Removal In Wastewater Treatment:
Total removal: 71.87 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 69.09 percent
Total to Air: 2.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.107 0.663 1000
Water 21.4 360 1000
Soil 78.2 720 1000
Sediment 0.348 3.24e+003 0
Persistence Time: 399 hr