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CAS Num: 030361-29-6
SMILES : O=CC=CC=CCCCCCC
CHEM : 2,4-Undecadienal, (E,E)-
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ 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) = 3.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.89 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0339 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.52 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 34.73
log Kow used: 3.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 129.28 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 : 2.92E-004 atm-m3/mole (2.96E+001 Pa-m3/mole)
Group Method: 5.60E-005 atm-m3/mole (5.68E+000 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: 2.135E-004 atm-m3/mole (2.164E+001 Pa-m3/mole)
VP: 0.0339 mm Hg (source: MPBPVP)
WS: 34.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.82 (KowWin est)
Log Kaw used: -1.923 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.743
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0615
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1524 (weeks )
Biowin4 (Primary Survey Model) : 4.0736 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9011
Biowin6 (MITI Non-Linear Model): 0.9399
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3972
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): 4.37 Pa (0.0328 mm Hg)
Log Koa (Koawin est ): 5.743
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.86E-007
Octanol/air (Koa) model: 1.36E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.48E-005
Mackay model : 5.49E-005
Octanol/air (Koa) model: 1.09E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.8621 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.786 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec
Half-Life = 1.360 Days (at 7E11 mol/cm3)
Half-Life = 32.650 Hrs
Fraction sorbed to airborne particulates (phi):
3.98E-005 (Junge-Pankow, Mackay avg)
1.09E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 119.7 L/kg (MCI method)
Log Koc: 2.078 (MCI method)
Koc : 643.8 L/kg (Kow method)
Log Koc: 2.809 (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 = 2.190 (BCF = 154.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2539 days (HL = 1.794 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.560 (BCF = 363.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.561 (BAF = 363.8)
log Kow used: 3.82 (estimated)
Volatilization from Water:
Henry LC: 5.6E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.8 hours
Half-Life from Model Lake : 269.5 hours (11.23 days)
Removal In Wastewater Treatment:
Total removal: 24.55 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 22.04 percent
Total to Air: 2.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.449 3.22 1000
Water 26.1 360 1000
Soil 73.3 720 1000
Sediment 0.172 3.24e+003 0
Persistence Time: 403 hr