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CAS Number: 94200-13-2
SMILES : C1(CCCOC(=O)CCC)CCCCC1
CHEM : 3-cyclohexylpropyl butanoate
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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00774 (Modified Grain method)
VP (Pa, 25 deg C) : 1.03 (Modified Grain method)
Subcooled liquid VP: 0.00841 mm Hg (25 deg C, Mod-Grain method)
: 1.12 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.672
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1817 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: 4.88E-004 atm-m3/mole (4.95E+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: 1.293E-003 atm-m3/mole (1.311E+002 Pa-m3/mole)
VP: 0.00774 mm Hg (source: MPBPVP)
WS: 1.67 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -1.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.371
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8206
Biowin2 (Non-Linear Model) : 0.9833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8701 (weeks )
Biowin4 (Primary Survey Model) : 3.7703 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7827
Biowin6 (MITI Non-Linear Model): 0.8872
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4977
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): 1.12 Pa (0.00841 mm Hg)
Log Koa (Koawin est ): 6.371
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.68E-006
Octanol/air (Koa) model: 5.77E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.66E-005
Mackay model : 0.000214
Octanol/air (Koa) model: 4.61E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.0118 E-12 cm3/molecule-sec
Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.545 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000155 (Junge-Pankow, Mackay avg)
4.61E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1324 L/kg (MCI method)
Log Koc: 3.122 (MCI method)
Koc : 4791 L/kg (Kow method)
Log Koc: 3.680 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec
Kb Half-Life at pH 8: 150.863 days
Kb Half-Life at pH 7: 4.130 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.031 (BCF = 1073 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4153 days (HL = 0.3843 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.199 (BCF = 158.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.200 (BAF = 158.4)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.235 hours
Half-Life from Model Lake : 157.5 hours (6.562 days)
Removal In Wastewater Treatment:
Total removal: 81.73 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 78.17 percent
Total to Air: 2.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.08 15.1 1000
Water 18 360 1000
Soil 79.1 720 1000
Sediment 0.81 3.24e+003 0
Persistence Time: 408 hr