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: 10083-24-6
SMILES : c1cc(c(cc1C=Cc2cc(cc(c2)O)O)O)O
CHEM :
MOL FOR: C14 H12 O4
MOL WT : 244.25
------------------------------ 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) = 2.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 436.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.9E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-007 (Modified Grain method)
Subcooled liquid VP: 3.96E-008 mm Hg (25 deg C, Mod-Grain method)
: 5.28E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 578.6
log Kow used: 2.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 189.08 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-020 atm-m3/mole (1.47E-015 Pa-m3/mole)
Group Method: 1.12E-020 atm-m3/mole (1.13E-015 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.943E-013 atm-m3/mole (5.009E-008 Pa-m3/mole)
VP: 8.9E-010 mm Hg (source: MPBPVP)
WS: 579 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.60 (KowWin est)
Log Kaw used: -18.227 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 20.827
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0945
Biowin2 (Non-Linear Model) : 0.9599
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8849 (weeks )
Biowin4 (Primary Survey Model) : 3.6541 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3041
Biowin6 (MITI Non-Linear Model): 0.1426
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4393
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): 5.28E-006 Pa (3.96E-008 mm Hg)
Log Koa (Koawin est ): 20.827
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.568
Octanol/air (Koa) model: 1.65E+008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.954
Mackay model : 0.978
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 256.9600 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 264.5600 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 29.970 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 29.109 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.966 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.636E+004 L/kg (MCI method)
Log Koc: 4.666 (MCI method)
Koc : 1073 L/kg (Kow method)
Log Koc: 3.031 (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 = 1.385 (BCF = 24.25 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.3137 days (HL = 0.004856 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.841)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.841)
log Kow used: 2.60 (estimated)
Volatilization from Water:
Henry LC: 1.12E-020 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.17E+016 hours (3.404E+015 days)
Half-Life from Model Lake : 8.913E+017 hours (3.714E+016 days)
Removal In Wastewater Treatment:
Total removal: 3.41 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.31 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 4.77e-012 0.685 1000
Water 12.4 360 1000
Soil 71.7 720 1000
Sediment 16 3.24e+003 0
Persistence Time: 918 hr