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CAS Number: 6138-23-4
SMILES : O=C(OC(C(CCCCC)COC1)C1)C
CHEM : 2H-Pyran-4-ol, tetrahydro-3-pentyl-, 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): 271.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00703 (Modified Grain method)
VP (Pa, 25 deg C) : 0.938 (Modified Grain method)
Subcooled liquid VP: 0.00856 mm Hg (25 deg C, Mod-Grain method)
: 1.14 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) = 389.43 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: 6.14E-007 atm-m3/mole (6.23E-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: 3.379E-005 atm-m3/mole (3.424E+000 Pa-m3/mole)
VP: 0.00703 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) : 0.7023
Biowin6 (MITI Non-Linear Model): 0.7079
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0966
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): 1.14 Pa (0.00856 mm Hg)
Log Koa (Koawin est ): 7.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.63E-006
Octanol/air (Koa) model: 1.04E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.49E-005
Mackay model : 0.00021
Octanol/air (Koa) model: 0.000831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.6025 E-12 cm3/molecule-sec
Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.325 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000153 (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 : 159.8 L/kg (MCI method)
Log Koc: 2.204 (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 : 1.276E-002 L/mol-sec
Kb Half-Life at pH 8: 1.722 years
Kb Half-Life at pH 7: 17.218 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) = -0.9282 days (HL = 0.118 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.598 (BCF = 39.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.598 (BAF = 39.61)
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 0.639 6.65 1000
Water 26.7 360 1000
Soil 72.4 720 1000
Sediment 0.216 3.24e+003 0
Persistence Time: 453 hr