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CAS Number: 59331-82-7
SMILES : CC(=CCCC1(C2CCC(C2)C1=C)C)C=O
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00127 (Modified Grain method)
VP (Pa, 25 deg C) : 0.169 (Modified Grain method)
Subcooled liquid VP: 0.00303 mm Hg (25 deg C, Mod-Grain method)
: 0.404 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.392
log Kow used: 5.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.0045 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.55E-004 atm-m3/mole (2.59E+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: 2.621E-004 atm-m3/mole (2.656E+001 Pa-m3/mole)
VP: 0.00127 mm Hg (source: MPBPVP)
WS: 1.39 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.15 (KowWin est)
Log Kaw used: -1.982 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.132
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7443
Biowin2 (Non-Linear Model) : 0.9953
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5269 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5759 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7439
Biowin6 (MITI Non-Linear Model): 0.6898
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0155
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): 0.404 Pa (0.00303 mm Hg)
Log Koa (Koawin est ): 7.132
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.43E-006
Octanol/air (Koa) model: 3.33E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000268
Mackay model : 0.000594
Octanol/air (Koa) model: 0.000266
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.7575 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.214 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.320500 E-17 cm3/molecule-sec
Half-Life = 0.494 Days (at 7E11 mol/cm3)
Half-Life = 11.853 Hrs
Fraction sorbed to airborne particulates (phi):
0.000431 (Junge-Pankow, Mackay avg)
0.000266 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 879.5 L/kg (MCI method)
Log Koc: 2.944 (MCI method)
Koc : 3503 L/kg (Kow method)
Log Koc: 3.544 (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 v3.01):
Log BCF from regression-based method = 3.068 (BCF = 1169 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2320 days (HL = 17.06 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.619 (BCF = 4160)
Log BAF Arnot-Gobas method (upper trophic) = 3.972 (BAF = 9381)
log Kow used: 5.15 (estimated)
Volatilization from Water:
Henry LC: 0.000255 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.9 hours
Half-Life from Model Lake : 177.4 hours (7.39 days)
Removal In Wastewater Treatment:
Total removal: 82.46 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 80.27 percent
Total to Air: 1.51 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.168 2.01 1000
Water 13 900 1000
Soil 86.2 1.8e+003 1000
Sediment 0.63 8.1e+003 0
Persistence Time: 864 hr