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CAS Number: 16899-71-1
SMILES : CC=CC=CC(=O)OC1CCCCC1
CHEM : cyclohexyl (2E,4E)-hexa-2,4-dienoate
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 265.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0115 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.54 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.67
log Kow used: 4.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 141.58 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.33E-004 atm-m3/mole (3.37E+001 Pa-m3/mole)
Group Method: 2.03E-005 atm-m3/mole (2.06E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.320E-004 atm-m3/mole (2.351E+001 Pa-m3/mole)
VP: 0.0115 mm Hg (source: MPBPVP)
WS: 12.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.18 (KowWin est)
Log Kaw used: -1.866 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9377
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2084 (weeks )
Biowin4 (Primary Survey Model) : 4.0655 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6142
Biowin6 (MITI Non-Linear Model): 0.6341
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2441
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): 1.56 Pa (0.0117 mm Hg)
Log Koa (Koawin est ): 6.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-006
Octanol/air (Koa) model: 2.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.95E-005
Mackay model : 0.000154
Octanol/air (Koa) model: 2.18E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.5973 E-12 cm3/molecule-sec
Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.084 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000112 (Junge-Pankow, Mackay avg)
2.18E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 726.2 L/kg (MCI method)
Log Koc: 2.861 (MCI method)
Koc : 1485 L/kg (Kow method)
Log Koc: 3.172 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.203E-003 L/mol-sec
Kb Half-Life at pH 8: 9.968 years
Kb Half-Life at pH 7: 99.676 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.423 (BCF = 264.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3435 days (HL = 0.4534 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.234 (BCF = 171.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.235 (BAF = 171.6)
log Kow used: 4.18 (estimated)
Volatilization from Water:
Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 41.62 hours (1.734 days)
Half-Life from Model Lake : 570.9 hours (23.79 days)
Removal In Wastewater Treatment:
Total removal: 39.41 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 38.36 percent
Total to Air: 0.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.255 2.32 1000
Water 24 360 1000
Soil 75.1 720 1000
Sediment 0.645 3.24e+003 0
Persistence Time: 451 hr