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CAS Number: 95-71-6
SMILES : Oc(c(cc(O)c1)C)c1
CHEM : 1,4-Benzenediol, 2-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) = 0.91
Exper. Ref: SANGSTER (1994)
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): 0.000128 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0171 (Modified Grain method)
MP (exp database): 128 deg C
BP (exp database): 272 deg C
Subcooled liquid VP: 0.00137 mm Hg (25 deg C, Mod-Grain method)
: 0.183 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.152e+004
log Kow used: 0.91 (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:
Quinone/Hydroquinone
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: 3.399E-010 atm-m3/mole (3.444E-005 Pa-m3/mole)
VP: 0.000128 mm Hg (source: MPBPVP)
WS: 6.15E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.91 (exp database)
Log Kaw used: -8.580 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.490
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): 0.183 Pa (0.00137 mm Hg)
Log Koa (Koawin est ): 9.490
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.64E-005
Octanol/air (Koa) model: 0.000759
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000593
Mackay model : 0.00131
Octanol/air (Koa) model: 0.0572
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):
0.000953 (Junge-Pankow, Mackay avg)
0.0572 (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 : 57.83 L/kg (Kow method)
Log Koc: 1.762 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0589 days (HL = 0.008732 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.043 (BCF = 1.105)
Log BAF Arnot-Gobas method (upper trophic) = 0.043 (BAF = 1.105)
log Kow used: 0.91 (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: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.79 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 0.00153 4.26 1000
Water 16.9 360 1000
Soil 82.8 720 1000
Sediment 0.274 3.24e+003 0
Persistence Time: 772 hr