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CAS Num: 002639-63-6
SMILES : O=C(OCCCCCC)CCC
CHEM : Butanoic acid, hexyl ester
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 210.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -9.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.241 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 32.2 (Mean VP of Antoine & Grain methods)
MP (exp database): -63.5 deg C
BP (exp database): 208 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 33.39
log Kow used: 3.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.656 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-003 atm-m3/mole (1.29E+002 Pa-m3/mole)
Group Method: 1.25E-003 atm-m3/mole (1.27E+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: 1.636E-003 atm-m3/mole (1.658E+002 Pa-m3/mole)
VP: 0.241 mm Hg (source: MPBPVP)
WS: 33.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.81 (KowWin est)
Log Kaw used: -1.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.095
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9481
Biowin2 (Non-Linear Model) : 0.9985
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2570 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0972 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8901
Biowin6 (MITI Non-Linear Model): 0.9545
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7130
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): 29.6 Pa (0.222 mm Hg)
Log Koa (Koawin est ): 5.095
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.01E-007
Octanol/air (Koa) model: 3.05E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.66E-006
Mackay model : 8.11E-006
Octanol/air (Koa) model: 2.44E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.0656 E-12 cm3/molecule-sec
Half-Life = 1.180 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.158 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.88E-006 (Junge-Pankow, Mackay avg)
2.44E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 214.1 L/kg (MCI method)
Log Koc: 2.331 (MCI method)
Koc : 926.7 L/kg (Kow method)
Log Koc: 2.967 (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 = 2.181 (BCF = 151.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8745 days (HL = 0.1335 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.722 (BCF = 52.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.722 (BAF = 52.78)
log Kow used: 3.81 (estimated)
Volatilization from Water:
Henry LC: 0.00125 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.954 hours
Half-Life from Model Lake : 131.4 hours (5.474 days)
Removal In Wastewater Treatment:
Total removal: 46.28 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 18.91 percent
Total to Air: 27.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.33 28.3 1000
Water 27.1 208 1000
Soil 64.3 416 1000
Sediment 0.22 1.87e+003 0
Persistence Time: 195 hr