This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 27402-93-3
SMILES : CCC1=C(C(=O)CO1)O
CHEM :
MOL FOR: C6 H8 O3
MOL WT : 128.13
------------------------------ 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) = 0.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 263.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00074 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0986 (Modified Grain method)
Subcooled liquid VP: 0.00136 mm Hg (25 deg C, Mod-Grain method)
: 0.182 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.601e+004
log Kow used: 0.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 174.17 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.47E-005 atm-m3/mole (1.49E+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: 7.793E-009 atm-m3/mole (7.896E-004 Pa-m3/mole)
VP: 0.00074 mm Hg (source: MPBPVP)
WS: 1.6E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.90 (KowWin est)
Log Kaw used: -3.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.121
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5047
Biowin2 (Non-Linear Model) : 0.1715
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0448 (weeks )
Biowin4 (Primary Survey Model) : 3.7604 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6809
Biowin6 (MITI Non-Linear Model): 0.7760
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1461
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): 0.181 Pa (0.00136 mm Hg)
Log Koa (Koawin est ): 4.121
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-005
Octanol/air (Koa) model: 3.24E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000597
Mackay model : 0.00132
Octanol/air (Koa) model: 2.59E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 132.6760 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.967 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.000959 (Junge-Pankow, Mackay avg)
2.59E-007 (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 : 13.08 L/kg (Kow method)
Log Koc: 1.116 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4891 days (HL = 0.03242 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.132 (BCF = 1.354)
Log BAF Arnot-Gobas method (upper trophic) = 0.132 (BAF = 1.354)
log Kow used: 0.90 (estimated)
Volatilization from Water:
Henry LC: 1.47E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 46.24 hours (1.927 days)
Half-Life from Model Lake : 599.3 hours (24.97 days)
Removal In Wastewater Treatment:
Total removal: 2.68 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.256 1.38 1000
Water 47.9 360 1000
Soil 51.7 720 1000
Sediment 0.0897 3.24e+003 0
Persistence Time: 311 hr