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CAS Number: 116036-01-2
SMILES : CC=CC(=O)C=C(C)CCC=C(C)C
CHEM :
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0192 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.56 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.854
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.497 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.27E-004 atm-m3/mole (2.30E+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: 6.186E-004 atm-m3/mole (6.267E+001 Pa-m3/mole)
VP: 0.0192 mm Hg (source: MPBPVP)
WS: 7.85 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -2.032 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.462
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6628
Biowin2 (Non-Linear Model) : 0.4564
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7517 (weeks )
Biowin4 (Primary Survey Model) : 3.5481 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3830
Biowin6 (MITI Non-Linear Model): 0.2420
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1162
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): 2.6 Pa (0.0195 mm Hg)
Log Koa (Koawin est ): 6.462
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E-006
Octanol/air (Koa) model: 7.11E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.17E-005
Mackay model : 9.23E-005
Octanol/air (Koa) model: 5.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.8966 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 142.5566 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.917 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 50.962502 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.540 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.534 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
6.7E-005 (Junge-Pankow, Mackay avg)
5.69E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 775 L/kg (MCI method)
Log Koc: 2.889 (MCI method)
Koc : 3724 L/kg (Kow method)
Log Koc: 3.571 (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 = 2.591 (BCF = 390.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5761 days (HL = 3.768 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.998 (BCF = 996.2)
Log BAF Arnot-Gobas method (upper trophic) = 3.006 (BAF = 1015)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 0.000227 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.992 hours
Half-Life from Model Lake : 170.7 hours (7.114 days)
Removal In Wastewater Treatment:
Total removal: 55.38 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 50.38 percent
Total to Air: 4.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0656 0.417 1000
Water 20 360 1000
Soil 79.4 720 1000
Sediment 0.567 3.24e+003 0
Persistence Time: 409 hr