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CAS Number: 1436-34-6
SMILES : CCCCC1OC1
CHEM : Oxirane, butyl-
MOL FOR: C6 H12 O1
MOL WT : 100.16
------------------------------ 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) = 1.85
Log Kow (Exper. database match) = 1.95
Exper. Ref: DENEER,JW ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 106.71 (Adapted Stein & Brown method)
Melting Pt (deg C): -61.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.83 (Modified Grain method)
VP (Pa, 25 deg C) : 911 (Modified Grain method)
MP (exp database): 93-95 deg C
Subcooled liquid VP: 31 mm Hg (25 deg C, Mod-Grain method)
: 4.14E+003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2525
log Kow used: 1.95 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5405.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.73E-004 atm-m3/mole (3.78E+001 Pa-m3/mole)
Group Method: 3.46E-004 atm-m3/mole (3.50E+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: 3.565E-004 atm-m3/mole (3.612E+001 Pa-m3/mole)
VP: 6.83 mm Hg (source: MPBPVP)
WS: 2.53E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.95 (exp database)
Log Kaw used: -1.817 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.767
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4609
Biowin2 (Non-Linear Model) : 0.5002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2675 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5965
Biowin6 (MITI Non-Linear Model): 0.7195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1789
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): 4.13E+003 Pa (31 mm Hg)
Log Koa (Koawin est ): 3.767
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-010
Octanol/air (Koa) model: 1.44E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-008
Mackay model : 5.81E-008
Octanol/air (Koa) model: 1.15E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.6404 E-12 cm3/molecule-sec
Half-Life = 2.305 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.659 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.21E-008 (Junge-Pankow, Mackay avg)
1.15E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 32.9 L/kg (MCI method)
Log Koc: 1.517 (MCI method)
Koc : 81.87 L/kg (Kow method)
Log Koc: 1.913 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 5.958E-002 L/mol-sec
Ka Half-Life at pH 7: 3.686 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.954 (BCF = 8.987 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7572 days (HL = 0.1749 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.924 (BCF = 8.396)
Log BAF Arnot-Gobas method (upper trophic) = 0.924 (BAF = 8.396)
log Kow used: 1.95 (expkow database)
Volatilization from Water:
Henry LC: 0.000373 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.592 hours
Half-Life from Model Lake : 112.2 hours (4.675 days)
Removal In Wastewater Treatment:
Total removal: 16.38 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.86 percent
Total to Air: 14.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 13.4 55.3 1000
Water 33 208 1000
Soil 53.5 416 1000
Sediment 0.0964 1.87e+003 0
Persistence Time: 187 hr