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CAS Number: 10039-39-1
SMILES : CCCCCCC1CC(CO1)OC(=O)C
CHEM : (5-hexyloxolan-3-yl) 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) = 3.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0074 (Modified Grain method)
VP (Pa, 25 deg C) : 0.986 (Modified Grain method)
Subcooled liquid VP: 0.00925 mm Hg (25 deg C, Mod-Grain method)
: 1.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 58.66
log Kow used: 3.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 242.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)
Group Method: 8.48E-007 atm-m3/mole (8.59E-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: 3.557E-005 atm-m3/mole (3.604E+000 Pa-m3/mole)
VP: 0.0074 mm Hg (source: MPBPVP)
WS: 58.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (KowWin est)
Log Kaw used: -4.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.627
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5808
Biowin2 (Non-Linear Model) : 0.9212
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1555 (weeks )
Biowin4 (Primary Survey Model) : 4.0268 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7320
Biowin6 (MITI Non-Linear Model): 0.7462
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2426
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): 1.23 Pa (0.00925 mm Hg)
Log Koa (Koawin est ): 7.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.43E-006
Octanol/air (Koa) model: 1.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.79E-005
Mackay model : 0.000195
Octanol/air (Koa) model: 0.000831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.8636 E-12 cm3/molecule-sec
Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.778 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000141 (Junge-Pankow, Mackay avg)
0.000831 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 156.6 L/kg (MCI method)
Log Koc: 2.195 (MCI method)
Koc : 383 L/kg (Kow method)
Log Koc: 2.583 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 1.829 (BCF = 67.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0003 days (HL = 0.09994 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.540 (BCF = 34.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.540 (BAF = 34.68)
log Kow used: 3.28 (estimated)
Volatilization from Water:
Henry LC: 1.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 780.7 hours (32.53 days)
Half-Life from Model Lake : 8639 hours (360 days)
Removal In Wastewater Treatment:
Total removal: 8.97 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.87 9.56 1000
Water 26.6 360 1000
Soil 72.3 720 1000
Sediment 0.212 3.24e+003 0
Persistence Time: 456 hr