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CAS Number: 93857-92-2
SMILES : C1(CCCOC(=O)CC(C)C)CCCCC1
CHEM :
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00554 (Modified Grain method)
VP (Pa, 25 deg C) : 0.738 (Modified Grain method)
Subcooled liquid VP: 0.00602 mm Hg (25 deg C, Mod-Grain method)
: 0.803 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.62
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7636 mg/L
ECOSAR Class Program (ECOSAR v1.11):
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: 8.29E-004 atm-m3/mole (8.40E+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: 2.661E-003 atm-m3/mole (2.697E+002 Pa-m3/mole)
VP: 0.00554 mm Hg (source: MPBPVP)
WS: 0.62 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -1.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.668
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8140
Biowin2 (Non-Linear Model) : 0.9796
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8391 (weeks )
Biowin4 (Primary Survey Model) : 3.7501 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6413
Biowin6 (MITI Non-Linear Model): 0.7590
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2263
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): 0.803 Pa (0.00602 mm Hg)
Log Koa (Koawin est ): 6.668
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-006
Octanol/air (Koa) model: 1.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000135
Mackay model : 0.000299
Octanol/air (Koa) model: 9.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.4164 E-12 cm3/molecule-sec
Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.969 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000217 (Junge-Pankow, Mackay avg)
9.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2029 L/kg (MCI method)
Log Koc: 3.307 (MCI method)
Koc : 8181 L/kg (Kow method)
Log Koc: 3.913 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.430E-002 L/mol-sec
Kb Half-Life at pH 8: 1.536 years
Kb Half-Life at pH 7: 15.360 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.306 (BCF = 2025 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2932 days (HL = 0.509 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.305 (BCF = 201.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.307 (BAF = 202.7)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.598 hours
Half-Life from Model Lake : 154.5 hours (6.437 days)
Removal In Wastewater Treatment:
Total removal: 89.02 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 86.36 percent
Total to Air: 1.93 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.02 13.9 1000
Water 17.2 360 1000
Soil 79.6 720 1000
Sediment 1.12 3.24e+003 0
Persistence Time: 404 hr