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CAS Num: 007493-68-7
SMILES : O=C(CCCCC1CCCCC1)OCC=C
CHEM : Cyclohexanepentanoic acid, 2-propenyl ester
MOL FOR: C14 H24 O2
MOL WT : 224.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0035 (Modified Grain method)
VP (Pa, 25 deg C) : 0.466 (Modified Grain method)
Subcooled liquid VP: 0.00389 mm Hg (25 deg C, Mod-Grain method)
: 0.519 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7193
log Kow used: 5.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9148 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.30E-003 atm-m3/mole (1.32E+002 Pa-m3/mole)
Group Method: 4.99E-004 atm-m3/mole (5.06E+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: 1.436E-003 atm-m3/mole (1.455E+002 Pa-m3/mole)
VP: 0.0035 mm Hg (source: MPBPVP)
WS: 0.719 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.45 (KowWin est)
Log Kaw used: -1.275 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.725
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8149
Biowin2 (Non-Linear Model) : 0.9802
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8436 (weeks )
Biowin4 (Primary Survey Model) : 3.7530 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7652
Biowin6 (MITI Non-Linear Model): 0.8559
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3567
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): 0.519 Pa (0.00389 mm Hg)
Log Koa (Koawin est ): 6.725
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.78E-006
Octanol/air (Koa) model: 1.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000209
Mackay model : 0.000463
Octanol/air (Koa) model: 0.000104
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0650 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.980 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000336 (Junge-Pankow, Mackay avg)
0.000104 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2412 L/kg (MCI method)
Log Koc: 3.382 (MCI method)
Koc : 7483 L/kg (Kow method)
Log Koc: 3.874 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec
Kb Half-Life at pH 8: 44.625 days
Kb Half-Life at pH 7: 1.222 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.265 (BCF = 1840 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2857 days (HL = 0.518 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 206.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.318 (BAF = 207.7)
log Kow used: 5.45 (estimated)
Volatilization from Water:
Henry LC: 0.000499 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.286 hours
Half-Life from Model Lake : 161.4 hours (6.727 days)
Removal In Wastewater Treatment:
Total removal: 88.01 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 85.84 percent
Total to Air: 1.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.718 4.73 1000
Water 17.6 360 1000
Soil 80.3 720 1000
Sediment 1.35 3.24e+003 0
Persistence Time: 414 hr