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CAS Num: 072894-15-6
SMILES : O=CC=CCCCCCCCCC=C
CHEM : 2,12-Tridecadienal
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 273.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00769 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.02 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.15
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.9591 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.35E-004 atm-m3/mole (5.42E+001 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+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: 6.242E-004 atm-m3/mole (6.325E+001 Pa-m3/mole)
VP: 0.00769 mm Hg (source: MPBPVP)
WS: 3.15 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -1.660 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.540
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9397
Biowin2 (Non-Linear Model) : 0.9994
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7921 (weeks )
Biowin4 (Primary Survey Model) : 3.7640 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9717
Biowin6 (MITI Non-Linear Model): 0.9622
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7990
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): 1.06 Pa (0.00794 mm Hg)
Log Koa (Koawin est ): 6.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-006
Octanol/air (Koa) model: 8.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000102
Mackay model : 0.000227
Octanol/air (Koa) model: 6.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.1299 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 75.7139 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.755 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.695 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.291000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.382000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 21.304 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 19.902 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.000164 (Junge-Pankow, Mackay avg)
6.81E-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 : 2484 L/kg (Kow method)
Log Koc: 3.395 (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 = 1.516 (BCF = 32.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4002 days (HL = 2.513 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.958 (BCF = 908.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.969 (BAF = 930.9)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.46 hours
Half-Life from Model Lake : 187.4 hours (7.807 days)
Removal In Wastewater Treatment:
Total removal: 74.34 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 72.00 percent
Total to Air: 1.70 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.455 3.01 1000
Water 21.5 360 1000
Soil 77.7 720 1000
Sediment 0.35 3.24e+003 0
Persistence Time: 405 hr