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CAS Number: 13893-39-5
SMILES : CCCCCCCC=C(CCCCCC)C=O
CHEM : 2-hexyldec-2-enal
MOL FOR: C16 H30 O1
MOL WT : 238.42
------------------------------ 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) = 6.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 315.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000806 (Modified Grain method)
VP (Pa, 25 deg C) : 0.107 (Modified Grain method)
Subcooled liquid VP: 0.000863 mm Hg (25 deg C, Mod-Grain method)
: 0.115 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.06972
log Kow used: 6.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28437 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 : 1.98E-003 atm-m3/mole (2.01E+002 Pa-m3/mole)
Group Method: 7.73E-003 atm-m3/mole (7.84E+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: 3.627E-003 atm-m3/mole (3.675E+002 Pa-m3/mole)
VP: 0.000806 mm Hg (source: MPBPVP)
WS: 0.0697 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.55 (KowWin est)
Log Kaw used: -1.092 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.642
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1355
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2913 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2385 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9648
Biowin6 (MITI Non-Linear Model): 0.9600
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3764
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): 0.115 Pa (0.000863 mm Hg)
Log Koa (Koawin est ): 7.642
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E-005
Octanol/air (Koa) model: 1.08E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000941
Mackay model : 0.00208
Octanol/air (Koa) model: 0.00086
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.2452 E-12 cm3/molecule-sec
Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.096 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.00151 (Junge-Pankow, Mackay avg)
0.00086 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2218 L/kg (MCI method)
Log Koc: 3.346 (MCI method)
Koc : 2.084E+004 L/kg (Kow method)
Log Koc: 4.319 (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 = 2.615 (BCF = 412 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0347 days (HL = 10.83 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.361 (BCF = 2295)
Log BAF Arnot-Gobas method (upper trophic) = 4.543 (BAF = 3.49e+004)
log Kow used: 6.55 (estimated)
Volatilization from Water:
Henry LC: 0.00773 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.693 hours
Half-Life from Model Lake : 147.9 hours (6.164 days)
Removal In Wastewater Treatment:
Total removal: 93.75 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 91.42 percent
Total to Air: 1.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.26 3.55 1000
Water 25.5 208 1000
Soil 72.2 416 1000
Sediment 1.03 1.87e+003 0
Persistence Time: 204 hr