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CAS Number: 15840-96-7
SMILES : C(CCC1)C(C1)OC(=O)C(CCC2)CC2
CHEM : CYCLOHEXANECARBOXYLIC ACID, CYCLOHEXYL ESTER
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00472 (Modified Grain method)
VP (Pa, 25 deg C) : 0.629 (Modified Grain method)
Subcooled liquid VP: 0.00578 mm Hg (25 deg C, Mod-Grain method)
: 0.771 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.47
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 60.597 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-004 atm-m3/mole (5.87E+001 Pa-m3/mole)
Group Method: 1.20E-004 atm-m3/mole (1.21E+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: 5.288E-004 atm-m3/mole (5.358E+001 Pa-m3/mole)
VP: 0.00472 mm Hg (source: MPBPVP)
WS: 2.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -1.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.535
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8216
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8746 (weeks )
Biowin4 (Primary Survey Model) : 3.7733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6523
Biowin6 (MITI Non-Linear Model): 0.7323
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1133
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): 0.771 Pa (0.00578 mm Hg)
Log Koa (Koawin est ): 6.535
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-006
Octanol/air (Koa) model: 8.41E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000141
Mackay model : 0.000311
Octanol/air (Koa) model: 6.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.7364 E-12 cm3/molecule-sec
Half-Life = 0.542 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.503 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000226 (Junge-Pankow, Mackay avg)
6.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1379 L/kg (MCI method)
Log Koc: 3.140 (MCI method)
Koc : 3762 L/kg (Kow method)
Log Koc: 3.575 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.854E-003 L/mol-sec
Kb Half-Life at pH 8: 7.695 years
Kb Half-Life at pH 7: 76.947 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.908 (BCF = 809.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3395 days (HL = 0.4577 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.274 (BCF = 187.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.274 (BAF = 188)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.556 hours
Half-Life from Model Lake : 214.9 hours (8.956 days)
Removal In Wastewater Treatment:
Total removal: 75.21 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 73.32 percent
Total to Air: 1.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.48 13 1000
Water 20.5 360 1000
Soil 77.1 720 1000
Sediment 0.958 3.24e+003 0
Persistence Time: 439 hr