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CAS Number: 590-71-6
SMILES : CCCC=C=CC(C)(C)C=O
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.33
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.20 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.292 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 39 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 106.4
log Kow used: 3.33 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 674.56 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 : 4.34E-004 atm-m3/mole (4.39E+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: 5.497E-004 atm-m3/mole (5.570E+001 Pa-m3/mole)
VP: 0.292 mm Hg (source: MPBPVP)
WS: 106 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.33 (KowWin est)
Log Kaw used: -1.751 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.081
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8842
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9713 (weeks )
Biowin4 (Primary Survey Model) : 3.9404 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8507
Biowin6 (MITI Non-Linear Model): 0.9044
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0271
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): 35.7 Pa (0.268 mm Hg)
Log Koa (Koawin est ): 5.081
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.4E-008
Octanol/air (Koa) model: 2.96E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.03E-006
Mackay model : 6.72E-006
Octanol/air (Koa) model: 2.37E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.2857 E-12 cm3/molecule-sec
Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.579 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.097500 E-17 cm3/molecule-sec
Half-Life = 11.754 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
4.87E-006 (Junge-Pankow, Mackay avg)
2.37E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.36 L/kg (MCI method)
Log Koc: 1.404 (MCI method)
Koc : 344.9 L/kg (Kow method)
Log Koc: 2.538 (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 = 1.864 (BCF = 73.06 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0593 days (HL = 1.146 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.186 (BCF = 153.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.187 (BAF = 153.7)
log Kow used: 3.33 (estimated)
Volatilization from Water:
Henry LC: 0.000434 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.924 hours
Half-Life from Model Lake : 135.4 hours (5.64 days)
Removal In Wastewater Treatment:
Total removal: 23.83 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.79 percent
Total to Air: 14.90 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.54 3.12 1000
Water 42.9 360 1000
Soil 55.4 720 1000
Sediment 0.124 3.24e+003 0
Persistence Time: 186 hr