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CAS Number: 56505-80-7
SMILES : CCCCCCCCCC(=O)CC=O
CHEM : 3-oxododecanal
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 284.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00267 (Modified Grain method)
VP (Pa, 25 deg C) : 0.356 (Modified Grain method)
Subcooled liquid VP: 0.00436 mm Hg (25 deg C, Mod-Grain method)
: 0.581 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 222.7
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 358.98 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.40E-007 atm-m3/mole (4.46E-002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.128E-006 atm-m3/mole (3.170E-001 Pa-m3/mole)
VP: 0.00267 mm Hg (source: MPBPVP)
WS: 223 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -4.745 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.445
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0530
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0591 (weeks )
Biowin4 (Primary Survey Model) : 4.0051 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0965
Biowin6 (MITI Non-Linear Model): 0.9861
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4034
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): 0.581 Pa (0.00436 mm Hg)
Log Koa (Koawin est ): 7.445
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.16E-006
Octanol/air (Koa) model: 6.84E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000186
Mackay model : 0.000413
Octanol/air (Koa) model: 0.000547
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.0729 E-12 cm3/molecule-sec
Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.603 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0003 (Junge-Pankow, Mackay avg)
0.000547 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.01 L/kg (MCI method)
Log Koc: 1.415 (MCI method)
Koc : 242.6 L/kg (Kow method)
Log Koc: 2.385 (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 = 1.445 (BCF = 27.89 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6538 days (HL = 0.2219 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.513 (BCF = 32.6)
Log BAF Arnot-Gobas method (upper trophic) = 1.513 (BAF = 32.6)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 4.4E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1875 hours (78.14 days)
Half-Life from Model Lake : 2.058E+004 hours (857.3 days)
Removal In Wastewater Treatment:
Total removal: 3.84 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.367 3.21 1000
Water 34.1 360 1000
Soil 65.4 720 1000
Sediment 0.0996 3.24e+003 0
Persistence Time: 407 hr