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CAS Num: 006720-16-7
SMILES : O=CC(=CC)CCCCCCCCC
CHEM : Undecanal, 2-ethylidene-
MOL FOR: C13 H24 O1
MOL WT : 196.34
------------------------------ 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) = 5.08
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00918 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.22 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.107
log Kow used: 5.08 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.5632 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 : 8.48E-004 atm-m3/mole (8.59E+001 Pa-m3/mole)
Group Method: 2.28E-003 atm-m3/mole (2.31E+002 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: 1.126E-003 atm-m3/mole (1.140E+002 Pa-m3/mole)
VP: 0.00918 mm Hg (source: MPBPVP)
WS: 2.11 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.08 (KowWin est)
Log Kaw used: -1.460 (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) : 1.0471
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0860 (weeks )
Biowin4 (Primary Survey Model) : 4.0302 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9418
Biowin6 (MITI Non-Linear Model): 0.9571
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6162
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): 1.25 Pa (0.0094 mm Hg)
Log Koa (Koawin est ): 6.540
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.39E-006
Octanol/air (Koa) model: 8.51E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.64E-005
Mackay model : 0.000191
Octanol/air (Koa) model: 6.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.5032 E-12 cm3/molecule-sec
Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.232 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.000139 (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 : 366.4 L/kg (MCI method)
Log Koc: 2.564 (MCI method)
Koc : 3204 L/kg (Kow method)
Log Koc: 3.506 (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 = 1.643 (BCF = 43.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5831 days (HL = 3.829 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.132 (BCF = 1356)
Log BAF Arnot-Gobas method (upper trophic) = 3.167 (BAF = 1469)
log Kow used: 5.08 (estimated)
Volatilization from Water:
Henry LC: 0.00228 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.79 hours
Half-Life from Model Lake : 137 hours (5.709 days)
Removal In Wastewater Treatment:
Total removal: 84.20 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 73.14 percent
Total to Air: 10.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 3.74 1000
Water 27.8 360 1000
Soil 70.4 720 1000
Sediment 0.422 3.24e+003 0
Persistence Time: 235 hr