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: 61691-82-5
SMILES : CC(=O)OC(C=C)c1ccc(cc1)OC
CHEM :
MOL FOR: C12 H14 O3
MOL WT : 206.24
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 274.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 42.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00504 (Modified Grain method)
VP (Pa, 25 deg C) : 0.671 (Modified Grain method)
Subcooled liquid VP: 0.0073 mm Hg (25 deg C, Mod-Grain method)
: 0.973 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 126.8
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.325 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 : 1.10E-006 atm-m3/mole (1.11E-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: 1.079E-005 atm-m3/mole (1.093E+000 Pa-m3/mole)
VP: 0.00504 mm Hg (source: MPBPVP)
WS: 127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -4.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9554
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8255 (weeks )
Biowin4 (Primary Survey Model) : 3.8563 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6800
Biowin6 (MITI Non-Linear Model): 0.7699
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4576
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): 0.973 Pa (0.0073 mm Hg)
Log Koa (Koawin est ): 7.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.08E-006
Octanol/air (Koa) model: 4.65E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000111
Mackay model : 0.000247
Octanol/air (Koa) model: 0.000371
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1531 E-12 cm3/molecule-sec
Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.286 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):
0.000179 (Junge-Pankow, Mackay avg)
0.000371 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.4 L/kg (MCI method)
Log Koc: 2.361 (MCI method)
Koc : 343.6 L/kg (Kow method)
Log Koc: 2.536 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.163E-002 L/mol-sec
Kb Half-Life at pH 8: 130.161 days
Kb Half-Life at pH 7: 3.564 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.603 (BCF = 40.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0325 days (HL = 0.09279 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.52)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 1.1E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 765.8 hours (31.91 days)
Half-Life from Model Lake : 8475 hours (353.1 days)
Removal In Wastewater Treatment:
Total removal: 5.20 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.382 3.81 1000
Water 26.2 360 1000
Soil 73.2 720 1000
Sediment 0.277 3.24e+003 0
Persistence Time: 454 hr