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CAS Num: 002035-75-8
SMILES : O=C1OC(=O)CCCC1
CHEM :
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ 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) = 1.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 199.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.375 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 49.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2755
log Kow used: 1.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5312e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.77E-005 atm-m3/mole (2.81E+000 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: 2.295E-005 atm-m3/mole (2.325E+000 Pa-m3/mole)
VP: 0.375 mm Hg (source: MPBPVP)
WS: 2.76E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.79 (KowWin est)
Log Kaw used: -2.946 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.736
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6865
Biowin2 (Non-Linear Model) : 0.7666
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9160 (weeks )
Biowin4 (Primary Survey Model) : 3.6629 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4099
Biowin6 (MITI Non-Linear Model): 0.4435
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3560
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): 45.7 Pa (0.343 mm Hg)
Log Koa (Koawin est ): 4.736
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.56E-008
Octanol/air (Koa) model: 1.34E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.37E-006
Mackay model : 5.25E-006
Octanol/air (Koa) model: 1.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5384 E-12 cm3/molecule-sec
Half-Life = 3.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.274 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.81E-006 (Junge-Pankow, Mackay avg)
1.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 28.62 L/kg (Kow method)
Log Koc: 1.457 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.850 (BCF = 7.073 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9298 days (HL = 0.1176 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.765 (BCF = 5.825)
Log BAF Arnot-Gobas method (upper trophic) = 0.765 (BAF = 5.825)
log Kow used: 1.79 (estimated)
Volatilization from Water:
Henry LC: 2.77E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.08 hours (1.045 days)
Half-Life from Model Lake : 368.5 hours (15.35 days)
Removal In Wastewater Treatment:
Total removal: 3.56 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.97 percent
Total to Air: 1.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.98 72.6 1000
Water 45.6 360 1000
Soil 47.4 720 1000
Sediment 0.0853 3.24e+003 0
Persistence Time: 317 hr