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CAS Num: 020407-84-5
SMILES : O=CC=CCCCCCCCCC
CHEM : 2-Dodecenal, (E)-
MOL FOR: C12 H22 O1
MOL WT : 182.31
------------------------------ 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) = 4.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 257.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0178 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.259
log Kow used: 4.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.607 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 : 5.41E-004 atm-m3/mole (5.48E+001 Pa-m3/mole)
Group Method: 3.62E-004 atm-m3/mole (3.67E+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: 5.882E-004 atm-m3/mole (5.960E+001 Pa-m3/mole)
VP: 0.0178 mm Hg (source: MPBPVP)
WS: 7.26 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.53 (KowWin est)
Log Kaw used: -1.655 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.185
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0538
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1170 (weeks )
Biowin4 (Primary Survey Model) : 4.0504 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9893
Biowin6 (MITI Non-Linear Model): 0.9712
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6222
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): 2.36 Pa (0.0177 mm Hg)
Log Koa (Koawin est ): 6.185
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-006
Octanol/air (Koa) model: 3.76E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.59E-005
Mackay model : 0.000102
Octanol/air (Koa) model: 3.01E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.9972 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 49.5812 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.731 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.589 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
7.38E-005 (Junge-Pankow, Mackay avg)
3.01E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.2 L/kg (MCI method)
Log Koc: 2.339 (MCI method)
Koc : 1590 L/kg (Kow method)
Log Koc: 3.201 (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 = 1.282 (BCF = 19.13 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3046 days (HL = 2.017 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.831 (BCF = 676.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.834 (BAF = 681.7)
log Kow used: 4.53 (estimated)
Volatilization from Water:
Henry LC: 0.000362 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.562 hours
Half-Life from Model Lake : 152.1 hours (6.336 days)
Removal In Wastewater Treatment:
Total removal: 61.33 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 54.97 percent
Total to Air: 5.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 5.37 1000
Water 22.8 360 1000
Soil 75.8 720 1000
Sediment 0.232 3.24e+003 0
Persistence Time: 343 hr