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CAS Num: 020009-20-5
SMILES : O=C(OC(C(CCC(OC(=O)C)(C1)C)C1)(C)C)C
CHEM : Cyclohexanemethanol, 4-(acetyloxy)-a,a,4-trimethyl-, acetate
MOL FOR: C14 H24 O4
MOL WT : 256.35
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 1.87 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00821 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.09 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.688
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 157.26 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.36E-006 atm-m3/mole (2.39E-001 Pa-m3/mole)
Group Method: 1.47E-007 atm-m3/mole (1.49E-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: 2.858E-004 atm-m3/mole (2.896E+001 Pa-m3/mole)
VP: 0.00821 mm Hg (source: MPBPVP)
WS: 9.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -4.016 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.946
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6060
Biowin2 (Non-Linear Model) : 0.9834
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4889 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6289 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8656
Biowin6 (MITI Non-Linear Model): 0.8493
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3271
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): 1.13 Pa (0.00846 mm Hg)
Log Koa (Koawin est ): 7.946
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.66E-006
Octanol/air (Koa) model: 2.17E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.61E-005
Mackay model : 0.000213
Octanol/air (Koa) model: 0.00173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8484 E-12 cm3/molecule-sec
Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.033 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000154 (Junge-Pankow, Mackay avg)
0.00173 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 178.7 L/kg (MCI method)
Log Koc: 2.252 (MCI method)
Koc : 928.4 L/kg (Kow method)
Log Koc: 2.968 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.624E-002 L/mol-sec
Kb Half-Life at pH 8: 105.225 days
Kb Half-Life at pH 7: 2.881 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.257 (BCF = 180.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4827 days (HL = 0.03291 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.163 (BCF = 14.57)
Log BAF Arnot-Gobas method (upper trophic) = 1.163 (BAF = 14.57)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 1.47E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6379 hours (265.8 days)
Half-Life from Model Lake : 6.972E+004 hours (2905 days)
Removal In Wastewater Treatment:
Total removal: 26.98 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 26.68 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.518 26.1 1000
Water 18.8 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.2 8.1e+003 0
Persistence Time: 1.2e+003 hr