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CAS Number:
SMILES : CC(CCC=C(C)C)C1=CC=C(CC1)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) = 5.56
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 39.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00113 (Modified Grain method)
VP (Pa, 25 deg C) : 0.151 (Modified Grain method)
Subcooled liquid VP: 0.00155 mm Hg (25 deg C, Mod-Grain method)
: 0.206 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.632
log Kow used: 5.56 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19.01 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 : 5.78E-004 atm-m3/mole (5.86E+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: 5.137E-004 atm-m3/mole (5.205E+001 Pa-m3/mole)
VP: 0.00113 mm Hg (source: MPBPVP)
WS: 0.632 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.56 (KowWin est)
Log Kaw used: -1.627 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.187
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9282
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7390 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7294 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5814
Biowin6 (MITI Non-Linear Model): 0.5847
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1455
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): 0.207 Pa (0.00155 mm Hg)
Log Koa (Koawin est ): 7.187
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.45E-005
Octanol/air (Koa) model: 3.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000524
Mackay model : 0.00116
Octanol/air (Koa) model: 0.000302
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 199.8630 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.642 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 78.591400 E-17 cm3/molecule-sec
Half-Life = 0.015 Days (at 7E11 mol/cm3)
Half-Life = 20.998 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000842 (Junge-Pankow, Mackay avg)
0.000302 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 939.2 L/kg (MCI method)
Log Koc: 2.973 (MCI method)
Koc : 5905 L/kg (Kow method)
Log Koc: 3.771 (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 = 3.333 (BCF = 2152 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9386 days (HL = 8.682 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.455 (BCF = 2851)
Log BAF Arnot-Gobas method (upper trophic) = 3.772 (BAF = 5915)
log Kow used: 5.56 (estimated)
Volatilization from Water:
Henry LC: 0.000578 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.005 hours
Half-Life from Model Lake : 156.7 hours (6.528 days)
Removal In Wastewater Treatment:
Total removal: 89.31 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 87.28 percent
Total to Air: 1.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0294 0.275 1000
Water 12.7 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.649 8.1e+003 0
Persistence Time: 767 hr