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CAS Number: 75853-51-9
SMILES : CC(C)CCCCCCCCCCCC=O
CHEM : 13-methyltetradecanal
MOL FOR: C15 H30 O1
MOL WT : 226.41
------------------------------ 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) = 6.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00304 (Modified Grain method)
VP (Pa, 25 deg C) : 0.405 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1798
log Kow used: 6.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.42866 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-003 atm-m3/mole (2.73E+002 Pa-m3/mole)
Group Method: 6.43E-003 atm-m3/mole (6.52E+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: 5.037E-003 atm-m3/mole (5.104E+002 Pa-m3/mole)
VP: 0.00304 mm Hg (source: MPBPVP)
WS: 0.18 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.14 (KowWin est)
Log Kaw used: -0.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.097
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9244
Biowin2 (Non-Linear Model) : 0.9991
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7212 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9437
Biowin6 (MITI Non-Linear Model): 0.9676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9195
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.405 Pa (0.00304 mm Hg)
Log Koa (Koawin est ): 7.097
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.4E-006
Octanol/air (Koa) model: 3.07E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000267
Mackay model : 0.000592
Octanol/air (Koa) model: 0.000245
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.5402 E-12 cm3/molecule-sec
Half-Life = 0.257 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.090 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00043 (Junge-Pankow, Mackay avg)
0.000245 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1111 L/kg (MCI method)
Log Koc: 3.046 (MCI method)
Koc : 1.236E+004 L/kg (Kow method)
Log Koc: 4.092 (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 = 2.347 (BCF = 222.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5825 days (HL = 3.824 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.075 (BCF = 1188)
Log BAF Arnot-Gobas method (upper trophic) = 3.364 (BAF = 2310)
log Kow used: 6.14 (estimated)
Volatilization from Water:
Henry LC: 0.00643 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.672 hours
Half-Life from Model Lake : 144.4 hours (6.017 days)
Removal In Wastewater Treatment:
Total removal: 93.24 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 89.29 percent
Total to Air: 3.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.83 6.18 1000
Water 24.6 900 1000
Soil 72.1 1.8e+003 1000
Sediment 1.43 8.1e+003 0
Persistence Time: 338 hr