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CAS Number:
SMILES : CC=CC(=O)C(C)=C(C)C(C)C
CHEM :
MOL FOR: C11 H18 O1
MOL WT : 166.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.265 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 35.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 54.88
log Kow used: 3.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 97.069 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.46E-004 atm-m3/mole (1.48E+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: 1.056E-003 atm-m3/mole (1.070E+002 Pa-m3/mole)
VP: 0.265 mm Hg (source: MPBPVP)
WS: 54.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.59 (KowWin est)
Log Kaw used: -2.224 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.814
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6752
Biowin2 (Non-Linear Model) : 0.5485
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8093 (weeks )
Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2990
Biowin6 (MITI Non-Linear Model): 0.2000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2666
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): 32.9 Pa (0.247 mm Hg)
Log Koa (Koawin est ): 5.814
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.11E-008
Octanol/air (Koa) model: 1.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.29E-006
Mackay model : 7.29E-006
Octanol/air (Koa) model: 1.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.9226 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 63.5826 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 48.628120 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.566 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.559 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.29E-006 (Junge-Pankow, Mackay avg)
1.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 218.3 L/kg (MCI method)
Log Koc: 2.339 (MCI method)
Koc : 1278 L/kg (Kow method)
Log Koc: 3.106 (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 = 2.037 (BCF = 108.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1923 days (HL = 1.557 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.403 (BCF = 252.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.403 (BAF = 253)
log Kow used: 3.59 (estimated)
Volatilization from Water:
Henry LC: 0.000146 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.487 hours
Half-Life from Model Lake : 178.9 hours (7.454 days)
Removal In Wastewater Treatment:
Total removal: 20.58 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 14.58 percent
Total to Air: 5.80 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0833 0.499 1000
Water 23.2 360 1000
Soil 76.5 720 1000
Sediment 0.236 3.24e+003 0
Persistence Time: 388 hr