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CAS Num: 004351-54-6
SMILES : O=COC(CCC1)CC1
CHEM : FORMIC ACID, CYCLOHEXYL ESTER
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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 160.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -29.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 291 (Mean VP of Antoine & Grain methods)
BP (exp database): 163 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1518
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5624.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.36E-004 atm-m3/mole (4.42E+001 Pa-m3/mole)
Group Method: 2.08E-004 atm-m3/mole (2.11E+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: 2.422E-004 atm-m3/mole (2.454E+001 Pa-m3/mole)
VP: 2.18 mm Hg (source: MPBPVP)
WS: 1.52E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -1.749 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8607
Biowin2 (Non-Linear Model) : 0.9949
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0561 (weeks )
Biowin4 (Primary Survey Model) : 3.8918 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7856
Biowin6 (MITI Non-Linear Model): 0.9109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4473
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): 264 Pa (1.98 mm Hg)
Log Koa (Koawin est ): 3.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.14E-008
Octanol/air (Koa) model: 1.73E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.1E-007
Mackay model : 9.09E-007
Octanol/air (Koa) model: 1.39E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.7613 E-12 cm3/molecule-sec
Half-Life = 0.909 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.913 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.6E-007 (Junge-Pankow, Mackay avg)
1.39E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 41.04 L/kg (MCI method)
Log Koc: 1.613 (MCI method)
Koc : 105 L/kg (Kow method)
Log Koc: 2.021 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.697E+000 L/mol-sec
Kb Half-Life at pH 8: 2.170 days
Kb Half-Life at pH 7: 21.696 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.050 (BCF = 11.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4884 days (HL = 0.03248 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.762 (BCF = 5.777)
Log BAF Arnot-Gobas method (upper trophic) = 0.762 (BAF = 5.777)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 0.000208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.342 hours
Half-Life from Model Lake : 142.3 hours (5.929 days)
Removal In Wastewater Treatment:
Total removal: 11.24 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.09 percent
Total to Air: 9.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.7 21.8 1000
Water 32 360 1000
Soil 63.2 720 1000
Sediment 0.113 3.24e+003 0
Persistence Time: 285 hr