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CAS Number: 53889-39-7
SMILES : C1(CCC=C(C)C)=CCC(COC(=O)C)CC1
CHEM : [4-(4-methylpent-3-enyl)-1-cyclohex-3-enyl]methyl acetate
MOL FOR: C15 H24 O2
MOL WT : 236.36
------------------------------ 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) = 5.76
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 304.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00119 (Modified Grain method)
VP (Pa, 25 deg C) : 0.158 (Modified Grain method)
Subcooled liquid VP: 0.00156 mm Hg (25 deg C, Mod-Grain method)
: 0.208 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3369
log Kow used: 5.76 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.4079 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.50E-003 atm-m3/mole (2.53E+002 Pa-m3/mole)
Group Method: 7.39E-005 atm-m3/mole (7.48E+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: 1.099E-003 atm-m3/mole (1.113E+002 Pa-m3/mole)
VP: 0.00119 mm Hg (source: MPBPVP)
WS: 0.337 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.76 (KowWin est)
Log Kaw used: -0.991 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8092
Biowin2 (Non-Linear Model) : 0.9766
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8171 (weeks )
Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5862
Biowin6 (MITI Non-Linear Model): 0.5331
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3796
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): 0.208 Pa (0.00156 mm Hg)
Log Koa (Koawin est ): 6.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-005
Octanol/air (Koa) model: 1.38E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000521
Mackay model : 0.00115
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 185.5707 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.692 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000837 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3255 L/kg (MCI method)
Log Koc: 3.513 (MCI method)
Koc : 1.111E+004 L/kg (Kow method)
Log Koc: 4.046 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec
Kb Half-Life at pH 8: 121.782 days
Kb Half-Life at pH 7: 3.334 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.469 (BCF = 2946 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1744 days (HL = 1.494 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.743 (BCF = 553.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.771 (BAF = 590)
log Kow used: 5.76 (estimated)
Volatilization from Water:
Henry LC: 7.39E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 13.75 hours
Half-Life from Model Lake : 278.9 hours (11.62 days)
Removal In Wastewater Treatment:
Total removal: 90.83 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.94 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0323 0.26 1000
Water 21.2 360 1000
Soil 76.6 720 1000
Sediment 2.12 3.24e+003 0
Persistence Time: 449 hr