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CAS Number: 18085-02-4
SMILES : CC(=O)OCC(C=C)OC(=O)C
CHEM :
MOL FOR: C8 H12 O4
MOL WT : 172.18
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.18
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 172.87 (Adapted Stein & Brown method)
Melting Pt (deg C): -84.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.36 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 182 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5933
log Kow used: 1.18 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12166 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.28E-007 atm-m3/mole (7.37E-002 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: 5.193E-005 atm-m3/mole (5.262E+000 Pa-m3/mole)
VP: 1.36 mm Hg (source: MPBPVP)
WS: 5.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.18 (KowWin est)
Log Kaw used: -4.526 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.706
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0139
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0991 (weeks )
Biowin4 (Primary Survey Model) : 4.0572 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9055
Biowin6 (MITI Non-Linear Model): 0.9479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6602
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): 165 Pa (1.24 mm Hg)
Log Koa (Koawin est ): 5.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.81E-008
Octanol/air (Koa) model: 1.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.55E-007
Mackay model : 1.45E-006
Octanol/air (Koa) model: 9.98E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.0404 E-12 cm3/molecule-sec
Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.006 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
1.05E-006 (Junge-Pankow, Mackay avg)
9.98E-006 (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 : 27.96 L/kg (Kow method)
Log Koc: 1.447 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.567E-001 L/mol-sec
Kb Half-Life at pH 8: 51.195 days
Kb Half-Life at pH 7: 1.402 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.444 (BCF = 2.777 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.5182 days (HL = 0.003033 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.081 (BCF = 1.205)
Log BAF Arnot-Gobas method (upper trophic) = 0.081 (BAF = 1.205)
log Kow used: 1.18 (estimated)
Volatilization from Water:
Henry LC: 7.28E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1057 hours (44.03 days)
Half-Life from Model Lake : 1.164E+004 hours (484.9 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.716 5.94 1000
Water 39.6 360 1000
Soil 59.6 720 1000
Sediment 0.0892 3.24e+003 0
Persistence Time: 379 hr