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: 17245-25-9
SMILES : O=C2Oc1c(c(OC)cc(OC)c1C=C2)CC=C(C)C
CHEM :
MOL FOR: C16 H18 O4
MOL WT : 274.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.95E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 6.6E-005 (Modified Grain method)
Subcooled liquid VP: 6.7E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000893 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.277
log Kow used: 4.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.203 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.65E-008 atm-m3/mole (8.77E-003 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: 2.846E-008 atm-m3/mole (2.884E-003 Pa-m3/mole)
VP: 4.95E-007 mm Hg (source: MPBPVP)
WS: 6.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.03 (KowWin est)
Log Kaw used: -5.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.481
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1096
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5421 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7666 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6030
Biowin6 (MITI Non-Linear Model): 0.4642
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6079
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): 0.000893 Pa (6.7E-006 mm Hg)
Log Koa (Koawin est ): 9.481
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00336
Octanol/air (Koa) model: 0.000743
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.108
Mackay model : 0.212
Octanol/air (Koa) model: 0.0561
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 301.0452 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.581 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.591 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.16 (Junge-Pankow, Mackay avg)
0.0561 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 849.9 L/kg (MCI method)
Log Koc: 2.929 (MCI method)
Koc : 1587 L/kg (Kow method)
Log Koc: 3.200 (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 = 2.324 (BCF = 211 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4473 days (HL = 0.357 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.126 (BCF = 133.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.126 (BAF = 133.7)
log Kow used: 4.03 (estimated)
Volatilization from Water:
Henry LC: 8.65E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.121E+004 hours (467.2 days)
Half-Life from Model Lake : 1.225E+005 hours (5102 days)
Removal In Wastewater Treatment:
Total removal: 31.46 percent
Total biodegradation: 0.33 percent
Total sludge adsorption: 31.12 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.016 0.356 1000
Water 18.5 900 1000
Soil 80.7 1.8e+003 1000
Sediment 0.868 8.1e+003 0
Persistence Time: 1.05e+003 hr