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: 452-86-8
SMILES : Oc(c(O)cc(c1)C)c1
CHEM : 1,2-Benzenediol, 4-methyl-
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ 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) = 1.58
Log Kow (Exper. database match) = 1.37
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 247.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 59.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00204 (Modified Grain method)
VP (Pa, 25 deg C) : 0.272 (Modified Grain method)
MP (exp database): 65 deg C
BP (exp database): 251 deg C
Subcooled liquid VP: 0.00483 mm Hg (25 deg C, Mod-Grain method)
: 0.645 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.49e+004
log Kow used: 1.37 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0426e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.44E-011 atm-m3/mole (6.52E-006 Pa-m3/mole)
Group Method: 8.68E-011 atm-m3/mole (8.79E-006 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: 1.338E-008 atm-m3/mole (1.356E-003 Pa-m3/mole)
VP: 0.00204 mm Hg (source: MPBPVP)
WS: 2.49E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.37 (exp database)
Log Kaw used: -8.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.950
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9747
Biowin2 (Non-Linear Model) : 0.9744
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9627 (weeks )
Biowin4 (Primary Survey Model) : 3.6795 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5374
Biowin6 (MITI Non-Linear Model): 0.6425
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3395
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): 0.644 Pa (0.00483 mm Hg)
Log Koa (Koawin est ): 9.950
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.66E-006
Octanol/air (Koa) model: 0.00219
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000168
Mackay model : 0.000373
Octanol/air (Koa) model: 0.149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.3123 E-12 cm3/molecule-sec
Half-Life = 0.177 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.128 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00027 (Junge-Pankow, Mackay avg)
0.149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 393.7 L/kg (MCI method)
Log Koc: 2.595 (MCI method)
Koc : 103.9 L/kg (Kow method)
Log Koc: 2.017 (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 = 0.571 (BCF = 3.723 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9175 days (HL = 0.01209 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.204 (BCF = 1.599)
Log BAF Arnot-Gobas method (upper trophic) = 0.204 (BAF = 1.599)
log Kow used: 1.37 (expkow database)
Volatilization from Water:
Henry LC: 8.68E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.515E+006 hours (3.131E+005 days)
Half-Life from Model Lake : 8.199E+007 hours (3.416E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.00152 1.65 1000
Water 17 360 1000
Soil 82.7 720 1000
Sediment 0.275 3.24e+003 0
Persistence Time: 769 hr