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CAS Number: 68797-70-6
SMILES : O=C(OC(CCC(C(C)(C)C)C1)C1)CC
CHEM : Cyclohexanol, 4-(1,1-dimethylethyl)-, propanoate
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 250.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.54 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.404
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.559 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-003 atm-m3/mole (1.33E+002 Pa-m3/mole)
Group Method: 9.74E-004 atm-m3/mole (9.87E+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: 3.091E-003 atm-m3/mole (3.132E+002 Pa-m3/mole)
VP: 0.0266 mm Hg (source: MPBPVP)
WS: 2.4 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: -1.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6367
Biowin2 (Non-Linear Model) : 0.9129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6580 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6169 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6467
Biowin6 (MITI Non-Linear Model): 0.6072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0197
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): 3.47 Pa (0.026 mm Hg)
Log Koa (Koawin est ): 6.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-007
Octanol/air (Koa) model: 3.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-005
Mackay model : 6.92E-005
Octanol/air (Koa) model: 2.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.9170 E-12 cm3/molecule-sec
Half-Life = 0.717 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.604 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.02E-005 (Junge-Pankow, Mackay avg)
2.98E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 824 L/kg (MCI method)
Log Koc: 2.916 (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 : 2.544E-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 = 2.909 (BCF = 810.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2155 days (HL = 0.6088 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.393 (BCF = 247.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.394 (BAF = 247.8)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.363 hours
Half-Life from Model Lake : 148 hours (6.165 days)
Removal In Wastewater Treatment:
Total removal: 77.98 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 70.18 percent
Total to Air: 7.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.87 17.2 1000
Water 13.6 900 1000
Soil 83.9 1.8e+003 1000
Sediment 0.619 8.1e+003 0
Persistence Time: 665 hr