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CAS Num: 000101-86-0
SMILES : O=CC(=Cc(cccc1)c1)CCCCCC
CHEM : Octanal, 2-(phenylmethylene)-
MOL FOR: C15 H20 O1
MOL WT : 216.33
------------------------------ 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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 318.74 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000534 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0712 (Modified Grain method)
MP (exp database): 39.2 deg C
BP (exp database): 175.05 @ 15 mm Hg deg C
Subcooled liquid VP: 0.000718 mm Hg (25 deg C, Mod-Grain method)
: 0.0957 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.75
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4421 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 : 1.04E-005 atm-m3/mole (1.05E+000 Pa-m3/mole)
Group Method: 1.44E-005 atm-m3/mole (1.46E+000 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: 5.527E-005 atm-m3/mole (5.601E+000 Pa-m3/mole)
VP: 0.000534 mm Hg (source: MPBPVP)
WS: 2.75 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -3.371 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.191
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1657
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0638 (weeks )
Biowin4 (Primary Survey Model) : 4.0062 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7747
Biowin6 (MITI Non-Linear Model): 0.8606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3588
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): 0.0957 Pa (0.000718 mm Hg)
Log Koa (Koawin est ): 8.191
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.13E-005
Octanol/air (Koa) model: 3.81E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00113
Mackay model : 0.0025
Octanol/air (Koa) model: 0.00304
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 54.9612 E-12 cm3/molecule-sec
Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.335 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec
Half-Life = 0.525 Days (at 7E11 mol/cm3)
Half-Life = 12.593 Hrs
Fraction sorbed to airborne particulates (phi):
0.00182 (Junge-Pankow, Mackay avg)
0.00304 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1243 L/kg (MCI method)
Log Koc: 3.094 (MCI method)
Koc : 2301 L/kg (Kow method)
Log Koc: 3.362 (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 = 2.848 (BCF = 704.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4363 days (HL = 2.731 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.982 (BCF = 959.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.993 (BAF = 982.9)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 1.44E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 61.3 hours (2.554 days)
Half-Life from Model Lake : 792.1 hours (33 days)
Removal In Wastewater Treatment:
Total removal: 71.29 percent
Total biodegradation: 0.63 percent
Total sludge adsorption: 70.46 percent
Total to Air: 0.20 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.356 3.41 1000
Water 23.9 360 1000
Soil 74.7 720 1000
Sediment 1.02 3.24e+003 0
Persistence Time: 458 hr