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: 82-02-0
SMILES : CC1=CC(=O)c2c(OC)c3ccoc3c(OC)c2O1
CHEM : Khellin
MOL FOR: C14 H12 O5
MOL WT : 260.25
------------------------------ 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) = 3.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 385.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 145.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.96E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000119 (Modified Grain method)
MP (exp database): 154.5 dec deg C
Subcooled liquid VP: 1.88E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00251 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.98
log Kow used: 3.00 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1040 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.097 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-010 atm-m3/mole (4.37E-005 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: 5.385E-009 atm-m3/mole (5.456E-004 Pa-m3/mole)
VP: 8.96E-007 mm Hg (source: MPBPVP)
WS: 57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.00 (KowWin est)
Log Kaw used: -7.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0262
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4272 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6814 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6652
Biowin6 (MITI Non-Linear Model): 0.5352
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4751
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): 0.00251 Pa (1.88E-005 mm Hg)
Log Koa (Koawin est ): 10.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0012
Octanol/air (Koa) model: 0.0139
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0414
Mackay model : 0.0874
Octanol/air (Koa) model: 0.527
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 232.2102 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.553 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):
0.0644 (Junge-Pankow, Mackay avg)
0.527 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 779.8 L/kg (MCI method)
Log Koc: 2.892 (MCI method)
Koc : 779.7 L/kg (Kow method)
Log Koc: 2.892 (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 = 1.061 (BCF = 11.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5913 days (HL = 0.2563 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.719 (BCF = 52.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.719 (BAF = 52.34)
log Kow used: 3.00 (estimated)
Volatilization from Water:
Henry LC: 4.31E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.191E+006 hours (9.131E+004 days)
Half-Life from Model Lake : 2.391E+007 hours (9.961E+005 days)
Removal In Wastewater Treatment:
Total removal: 5.69 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.57 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 0.00317 0.9 1000
Water 12.5 900 1000
Soil 86.9 1.8e+003 1000
Sediment 0.54 8.1e+003 0
Persistence Time: 1.72e+003 hr