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CAS Number: 67845-58-3
SMILES : O=C(OC(C(OC)CC(C1)CCC)C1)C
CHEM : Cyclohexanol, 2-methoxy-4-propyl-, acetate
MOL FOR: C12 H22 O3
MOL WT : 214.31
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 27.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0127 (Modified Grain method)
VP (Pa, 25 deg C) : 1.69 (Modified Grain method)
Subcooled liquid VP: 0.0134 mm Hg (25 deg C, Mod-Grain method)
: 1.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 67.78
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 652.65 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.73E-006 atm-m3/mole (8.85E-001 Pa-m3/mole)
Group Method: 1.07E-006 atm-m3/mole (1.08E-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: 5.284E-005 atm-m3/mole (5.354E+000 Pa-m3/mole)
VP: 0.0127 mm Hg (source: MPBPVP)
WS: 67.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.447 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4723
Biowin2 (Non-Linear Model) : 0.6492
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8571 (weeks )
Biowin4 (Primary Survey Model) : 3.7578 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6164
Biowin6 (MITI Non-Linear Model): 0.4791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3223
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): 1.79 Pa (0.0134 mm Hg)
Log Koa (Koawin est ): 6.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E-006
Octanol/air (Koa) model: 1.09E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.06E-005
Mackay model : 0.000134
Octanol/air (Koa) model: 8.71E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.0498 E-12 cm3/molecule-sec
Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.770 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.75E-005 (Junge-Pankow, Mackay avg)
8.71E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 147.2 L/kg (MCI method)
Log Koc: 2.168 (MCI method)
Koc : 345.9 L/kg (Kow method)
Log Koc: 2.539 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.781 (BCF = 60.35 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7756 days (HL = 0.1677 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.692 (BCF = 49.21)
Log BAF Arnot-Gobas method (upper trophic) = 1.692 (BAF = 49.21)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 1.07E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 802.5 hours (33.44 days)
Half-Life from Model Lake : 8878 hours (369.9 days)
Removal In Wastewater Treatment:
Total removal: 7.85 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.66 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.714 7.54 1000
Water 26.8 360 1000
Soil 72.2 720 1000
Sediment 0.204 3.24e+003 0
Persistence Time: 453 hr