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CAS Num: 055050-40-3
SMILES : O=CCC(=C)CCC=C(C)C
CHEM : 6-Octenal, 7-methyl-3-methylene-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.06 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.218 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 29 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 72.58
log Kow used: 3.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 514.92 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 : 5.98E-004 atm-m3/mole (6.06E+001 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: 6.017E-004 atm-m3/mole (6.096E+001 Pa-m3/mole)
VP: 0.218 mm Hg (source: MPBPVP)
WS: 72.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.52 (KowWin est)
Log Kaw used: -1.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.132
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9597
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8851 (weeks )
Biowin4 (Primary Survey Model) : 3.8247 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8383
Biowin6 (MITI Non-Linear Model): 0.9078
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6569
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): 26.8 Pa (0.201 mm Hg)
Log Koa (Koawin est ): 5.132
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 3.33E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.04E-006
Mackay model : 8.96E-006
Octanol/air (Koa) model: 2.66E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 162.3301 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.791 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.5E-006 (Junge-Pankow, Mackay avg)
2.66E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 48.65 L/kg (MCI method)
Log Koc: 1.687 (MCI method)
Koc : 439.4 L/kg (Kow method)
Log Koc: 2.643 (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 = 1.992 (BCF = 98.19 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2614 days (HL = 1.826 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.384 (BCF = 241.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.384 (BAF = 242)
log Kow used: 3.52 (estimated)
Volatilization from Water:
Henry LC: 0.000598 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.467 hours
Half-Life from Model Lake : 130.4 hours (5.432 days)
Removal In Wastewater Treatment:
Total removal: 30.33 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 12.07 percent
Total to Air: 18.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.22 0.447 1000
Water 38.8 360 1000
Soil 60.9 720 1000
Sediment 0.149 3.24e+003 0
Persistence Time: 194 hr