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CAS Num: 000098-89-5
SMILES : O=C(O)C(CCCC1)C1
CHEM : Cyclohexanecarboxylic acid
MOL FOR: C7 H12 O2
MOL WT : 128.17
------------------------------ 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) = 2.36
Log Kow (Exper. database match) = 1.96
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 235.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0568 (Modified Grain method)
VP (Pa, 25 deg C) : 7.58 (Modified Grain method)
MP (exp database): 31.5 deg C
BP (exp database): 232.5 deg C
Subcooled liquid VP: 0.065 mm Hg (25 deg C, Mod-Grain method)
: 8.66 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4919
log Kow used: 1.96 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4600 mg/L (25 deg C)
Exper. Ref: NIYAZOU,AN ET AL (1975)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22651 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 : 9.96E-007 atm-m3/mole (1.01E-001 Pa-m3/mole)
Group Method: 2.94E-007 atm-m3/mole (2.98E-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: 1.947E-006 atm-m3/mole (1.973E-001 Pa-m3/mole)
VP: 0.0568 mm Hg (source: MPBPVP)
WS: 4.92E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.96 (exp database)
Log Kaw used: -4.390 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.350
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7592
Biowin2 (Non-Linear Model) : 0.8620
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0484 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6231
Biowin6 (MITI Non-Linear Model): 0.7337
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4622
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): 8.67 Pa (0.065 mm Hg)
Log Koa (Koawin est ): 6.350
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.46E-007
Octanol/air (Koa) model: 5.5E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-005
Mackay model : 2.77E-005
Octanol/air (Koa) model: 4.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7865 E-12 cm3/molecule-sec
Half-Life = 1.093 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.115 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.01E-005 (Junge-Pankow, Mackay avg)
4.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 16.55 L/kg (MCI method)
Log Koc: 1.219 (MCI method)
Koc : 17.37 L/kg (Kow method)
Log Koc: 1.240 (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) = -0.3892 days (HL = 0.4081 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.983 (BCF = 9.623)
Log BAF Arnot-Gobas method (upper trophic) = 0.983 (BAF = 9.623)
log Kow used: 1.96 (expkow database)
Volatilization from Water:
Henry LC: 2.94E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2256 hours (93.99 days)
Half-Life from Model Lake : 2.47E+004 hours (1029 days)
Removal In Wastewater Treatment:
Total removal: 2.23 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.11 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 2.58 26.2 1000
Water 32.5 208 1000
Soil 64.8 416 1000
Sediment 0.0763 1.87e+003 0
Persistence Time: 292 hr