SMILES : O=CCCCCCCCCCCC
CHEM : Dodecanal
CAS NUM: 000112-54-9
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.75
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 252.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0154 (Modified Grain method)
MP (exp database): 44.5 deg C
BP (exp database): 185 @ 100 mm Hg deg C
VP (exp database): 1.53E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.0239 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.649
log Kow used: 4.75 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.504 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.15E-003 atm-m3/mole
Group Method: 1.90E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.034E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.75 (KowWin est)
Log Kaw used: -1.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0529
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1125 (weeks )
Biowin4 (Primary Survey Model) : 4.0475 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0697
Biowin6 (MITI Non-Linear Model): 0.9861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8212
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): 3.19 Pa (0.0239 mm Hg)
Log Koa (Koawin est ): 6.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.41E-007
Octanol/air (Koa) model: 2.94E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.4E-005
Mackay model : 7.53E-005
Octanol/air (Koa) model: 2.35E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.3094 E-12 cm3/molecule-sec
Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.440 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 682.4
Log Koc: 2.834
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.954 (BCF = 89.89)
log Kow used: 4.75 (estimated)
Volatilization from Water:
Henry LC: 0.0019 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.594 hours
Half-Life from Model Lake : 133.5 hours (5.563 days)
Removal In Wastewater Treatment:
Total removal: 76.48 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 60.70 percent
Total to Air: 15.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.948 6.88 1000
Water 14.2 360 1000
Soil 75.5 720 1000
Sediment 9.4 3.24e+003 0
Persistence Time: 452 hr