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CAS Number: 71648-17-4
SMILES : CC=CC(=O)OCC=C(C)CCC=C(C)C
CHEM :
MOL FOR: C14 H22 O2
MOL WT : 222.33
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00387 (Modified Grain method)
VP (Pa, 25 deg C) : 0.516 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.115
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.252 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.00E-003 atm-m3/mole (2.03E+002 Pa-m3/mole)
Group Method: 1.41E-004 atm-m3/mole (1.43E+001 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: 1.015E-003 atm-m3/mole (1.029E+002 Pa-m3/mole)
VP: 0.00387 mm Hg (source: MPBPVP)
WS: 1.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -1.087 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.327
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8159
Biowin2 (Non-Linear Model) : 0.9808
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8481 (weeks )
Biowin4 (Primary Survey Model) : 3.7559 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5691
Biowin6 (MITI Non-Linear Model): 0.5084
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4735
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): 0.516 Pa (0.00387 mm Hg)
Log Koa (Koawin est ): 6.327
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-006
Octanol/air (Koa) model: 5.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00021
Mackay model : 0.000465
Octanol/air (Koa) model: 4.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 197.8761 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 200.5361 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.568748 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.318 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000337 (Junge-Pankow, Mackay avg)
4.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1749 L/kg (MCI method)
Log Koc: 3.243 (MCI method)
Koc : 5727 L/kg (Kow method)
Log Koc: 3.758 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.535E-002 L/mol-sec
Kb Half-Life at pH 8: 316.506 days
Kb Half-Life at pH 7: 8.665 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.126 (BCF = 1337 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1919 days (HL = 1.556 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.784 (BCF = 608.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.794 (BAF = 621.7)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 0.000141 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.713 hours
Half-Life from Model Lake : 209.2 hours (8.715 days)
Removal In Wastewater Treatment:
Total removal: 84.22 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.77 percent
Total to Air: 0.75 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0355 0.255 1000
Water 20.2 360 1000
Soil 78.6 720 1000
Sediment 1.16 3.24e+003 0
Persistence Time: 431 hr