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CAS Num: 005292-21-7
SMILES : O=C(O)CC(CCCC1)C1
CHEM : Cyclohexaneacetic acid
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ 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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 252.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0291 (Modified Grain method)
VP (Pa, 25 deg C) : 3.89 (Modified Grain method)
MP (exp database): 33 deg C
BP (exp database): 245 deg C
Subcooled liquid VP: 0.0344 mm Hg (25 deg C, Mod-Grain method)
: 4.58 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 753.2
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2880 mg/L (25 deg C)
Exper. Ref: NIYAZOV,AN ET AL. (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7297.6 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 : 1.32E-006 atm-m3/mole (1.34E-001 Pa-m3/mole)
Group Method: 3.22E-007 atm-m3/mole (3.27E-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: 7.229E-006 atm-m3/mole (7.325E-001 Pa-m3/mole)
VP: 0.0291 mm Hg (source: MPBPVP)
WS: 753 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -4.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.118
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7525
Biowin2 (Non-Linear Model) : 0.8365
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2495 (weeks )
Biowin4 (Primary Survey Model) : 4.0281 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6308
Biowin6 (MITI Non-Linear Model): 0.7384
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4882
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): 4.59 Pa (0.0344 mm Hg)
Log Koa (Koawin est ): 7.118
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E-007
Octanol/air (Koa) model: 3.22E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.23E-005
Octanol/air (Koa) model: 0.000258
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.0569 E-12 cm3/molecule-sec
Half-Life = 0.887 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.645 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.8E-005 (Junge-Pankow, Mackay avg)
0.000258 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.56 L/kg (MCI method)
Log Koc: 1.471 (MCI method)
Koc : 53.97 L/kg (Kow method)
Log Koc: 1.732 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1282 days (HL = 0.7444 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.779 (BCF = 60.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.779 (BAF = 60.07)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 3.22E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2169 hours (90.39 days)
Half-Life from Model Lake : 2.377E+004 hours (990.3 days)
Removal In Wastewater Treatment:
Total removal: 4.62 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 1.49 21.3 1000
Water 31.3 360 1000
Soil 67.1 720 1000
Sediment 0.0958 3.24e+003 0
Persistence Time: 456 hr