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CAS Number: 67874-74-2
SMILES : O=C(OC(CCC(C(CC)(C)C)C1)C1)CC
CHEM : Cyclohexanol, 4-(1,1-dimethylpropyl)-, propanoate
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 267.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00925 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23 (Modified Grain method)
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.7714
log Kow used: 5.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.2931 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.74E-003 atm-m3/mole (1.77E+002 Pa-m3/mole)
Group Method: 1.38E-003 atm-m3/mole (1.39E+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: 3.571E-003 atm-m3/mole (3.619E+002 Pa-m3/mole)
VP: 0.00925 mm Hg (source: MPBPVP)
WS: 0.771 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.40 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.548
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6300
Biowin2 (Non-Linear Model) : 0.8957
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6270 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5967 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6543
Biowin6 (MITI Non-Linear Model): 0.6130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0062
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 6.548
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 8.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 6.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.0658 E-12 cm3/molecule-sec
Half-Life = 0.666 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.989 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
6.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1615 L/kg (MCI method)
Log Koc: 3.208 (MCI method)
Koc : 7021 L/kg (Kow method)
Log Koc: 3.846 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.544E-002 L/mol-sec
Kb Half-Life at pH 8: 315.342 days
Kb Half-Life at pH 7: 8.634 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.233 (BCF = 1710 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0764 days (HL = 0.8387 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.523 (BCF = 333.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.527 (BAF = 336.3)
log Kow used: 5.40 (estimated)
Volatilization from Water:
Henry LC: 0.00138 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.174 hours
Half-Life from Model Lake : 149.9 hours (6.244 days)
Removal In Wastewater Treatment:
Total removal: 87.98 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 83.44 percent
Total to Air: 3.85 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.56 16 1000
Water 12 900 1000
Soil 85.4 1.8e+003 1000
Sediment 1.08 8.1e+003 0
Persistence Time: 728 hr