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CAS Num: 000106-31-0
SMILES : O=C(OC(=O)CCC)CCC
CHEM : Butanoic acid, anhydride
MOL FOR: C8 H14 O3
MOL WT : 158.20
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 148.37 (Adapted Stein & Brown method)
Melting Pt (deg C): -44.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 48.1 (Mean VP of Antoine & Grain methods)
MP (exp database): -75 deg C
BP (exp database): 200 deg C
VP (exp database): 2.83E-01 mm Hg (3.77E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4561
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6446.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-004 atm-m3/mole (1.12E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.648E-005 atm-m3/mole (1.669E+000 Pa-m3/mole)
VP: 0.361 mm Hg (source: MPBPVP)
WS: 4.56E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -2.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.733
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6722
Biowin2 (Non-Linear Model) : 0.6818
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8496 (weeks )
Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4400
Biowin6 (MITI Non-Linear Model): 0.4293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7809
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 37.7 Pa (0.283 mm Hg)
Log Koa (Koawin est ): 3.733
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.95E-008
Octanol/air (Koa) model: 1.33E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.87E-006
Mackay model : 6.36E-006
Octanol/air (Koa) model: 1.06E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.3445 E-12 cm3/molecule-sec
Half-Life = 3.198 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 38.377 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.62E-006 (Junge-Pankow, Mackay avg)
1.06E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 17.19 L/kg (Kow method)
Log Koc: 1.235 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.881E+003 L/mol-sec
Kb Half-Life at pH 8: 1.679 minutes
Kb Half-Life at pH 7: 16.789 minutes
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.582 (BCF = 3.821 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9295 days (HL = 0.1176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.471 (BCF = 2.955)
Log BAF Arnot-Gobas method (upper trophic) = 0.471 (BAF = 2.955)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 0.000111 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.918 hours
Half-Life from Model Lake : 191.8 hours (7.993 days)
Removal In Wastewater Treatment:
Total removal: 7.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 5.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.1 76.8 1000
Water 39.2 360 1000
Soil 50.6 720 1000
Sediment 0.0884 3.24e+003 0
Persistence Time: 281 hr