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CAS Number: 17526-74-8
SMILES : O1C(OC(=O)CCCCC)C1C
CHEM : HEXANOIC ACID, 2,3-EPOXYPROPYL ESTER
MOL FOR: C9 H16 O3
MOL WT : 172.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 213.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.182 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1730
log Kow used: 1.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3076.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-006 atm-m3/mole (1.20E-001 Pa-m3/mole)
Group Method: 9.30E-006 atm-m3/mole (9.42E-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: 2.384E-005 atm-m3/mole (2.416E+000 Pa-m3/mole)
VP: 0.182 mm Hg (source: MPBPVP)
WS: 1.73E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.80 (KowWin est)
Log Kaw used: -4.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.117
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6008
Biowin2 (Non-Linear Model) : 0.9551
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2485 (weeks )
Biowin4 (Primary Survey Model) : 4.0875 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7683
Biowin6 (MITI Non-Linear Model): 0.8007
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4567
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): 22.4 Pa (0.168 mm Hg)
Log Koa (Koawin est ): 6.117
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.34E-007
Octanol/air (Koa) model: 3.21E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.84E-006
Mackay model : 1.07E-005
Octanol/air (Koa) model: 2.57E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.4225 E-12 cm3/molecule-sec
Half-Life = 1.973 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.78E-006 (Junge-Pankow, Mackay avg)
2.57E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.4 L/kg (MCI method)
Log Koc: 1.422 (MCI method)
Koc : 58.15 L/kg (Kow method)
Log Koc: 1.765 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.293E-001 L/mol-sec
Kb Half-Life at pH 8: 11.000 days
Kb Half-Life at pH 7: 109.997 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Total Ka (acid-catalyzed) at 25 deg C : 9.316E-007 L/mol-sec
Ka Half-Life at pH 7: 2.358E+005 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.857 (BCF = 7.196 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5618 days (HL = 0.02743 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.559 (BCF = 3.625)
Log BAF Arnot-Gobas method (upper trophic) = 0.559 (BAF = 3.625)
log Kow used: 1.80 (estimated)
Volatilization from Water:
Henry LC: 1.18E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 652.5 hours (27.19 days)
Half-Life from Model Lake : 7228 hours (301.2 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.00 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.94 47.4 1000
Water 32.7 360 1000
Soil 64.3 720 1000
Sediment 0.0958 3.24e+003 0
Persistence Time: 435 hr