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CAS Num: 037596-36-4
SMILES : O=CC(CCCCCCCCCC)C
CHEM : Dodecanal, 2-methyl-
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ 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) = 5.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0164 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.19 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.74
log Kow used: 5.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4535 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.53E-003 atm-m3/mole (1.55E+002 Pa-m3/mole)
Group Method: 4.15E-003 atm-m3/mole (4.21E+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: 2.460E-003 atm-m3/mole (2.492E+002 Pa-m3/mole)
VP: 0.0164 mm Hg (source: MPBPVP)
WS: 1.74 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.16 (KowWin est)
Log Kaw used: -1.204 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.364
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0462
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0815 (weeks )
Biowin4 (Primary Survey Model) : 4.0273 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9283
Biowin6 (MITI Non-Linear Model): 0.9660
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5498
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): 2.19 Pa (0.0164 mm Hg)
Log Koa (Koawin est ): 6.364
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-006
Octanol/air (Koa) model: 5.68E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-005
Mackay model : 0.00011
Octanol/air (Koa) model: 4.54E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.7678 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.311 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.96E-005 (Junge-Pankow, Mackay avg)
4.54E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 350.1 L/kg (MCI method)
Log Koc: 2.544 (MCI method)
Koc : 3548 L/kg (Kow method)
Log Koc: 3.550 (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 = 1.699 (BCF = 50.01 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3383 days (HL = 2.179 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.920 (BCF = 831.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.935 (BAF = 860.4)
log Kow used: 5.16 (estimated)
Volatilization from Water:
Henry LC: 0.00415 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.636 hours
Half-Life from Model Lake : 135.9 hours (5.664 days)
Removal In Wastewater Treatment:
Total removal: 87.32 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 72.60 percent
Total to Air: 14.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.32 6.62 1000
Water 34.6 360 1000
Soil 61.6 720 1000
Sediment 0.506 3.24e+003 0
Persistence Time: 185 hr