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CAS Number: 701-97-3
SMILES : O=C(O)CCC(CCCC1)C1
CHEM : Cyclohexanepropanoic acid
MOL FOR: C9 H16 O2
MOL WT : 156.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 269.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00646 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.861 (Mean VP of Antoine & Grain methods)
MP (exp database): 16 deg C
BP (exp database): 276.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 249
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2328.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.75E-006 atm-m3/mole (1.78E-001 Pa-m3/mole)
Group Method: 4.55E-007 atm-m3/mole (4.62E-002 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: 5.333E-006 atm-m3/mole (5.404E-001 Pa-m3/mole)
VP: 0.00646 mm Hg (source: MPBPVP)
WS: 249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -4.145 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.485
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7459
Biowin2 (Non-Linear Model) : 0.8074
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2185 (weeks )
Biowin4 (Primary Survey Model) : 4.0079 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6384
Biowin6 (MITI Non-Linear Model): 0.7431
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5142
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): 0.897 Pa (0.00673 mm Hg)
Log Koa (Koawin est ): 7.485
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.34E-006
Octanol/air (Koa) model: 7.5E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000121
Mackay model : 0.000267
Octanol/air (Koa) model: 0.0006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4700 E-12 cm3/molecule-sec
Half-Life = 0.794 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.529 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000194 (Junge-Pankow, Mackay avg)
0.0006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.88 L/kg (MCI method)
Log Koc: 1.731 (MCI method)
Koc : 100.7 L/kg (Kow method)
Log Koc: 2.003 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0109 days (HL = 1.026 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.176 (BCF = 150.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.176 (BAF = 150.1)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 4.55E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1610 hours (67.07 days)
Half-Life from Model Lake : 1.766E+004 hours (736 days)
Removal In Wastewater Treatment:
Total removal: 9.90 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.71 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.42 19.1 1000
Water 28.9 360 1000
Soil 69.5 720 1000
Sediment 0.117 3.24e+003 0
Persistence Time: 460 hr