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CAS Number: 608-43-5
SMILES : c1c(O)c(C)c(C)c(O)c1
CHEM : 1,4-Benzenediol, 2,3-dimethyl-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.13
Log Kow (Exper. database match) = 1.36
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.55E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00207 (Modified Grain method)
MP (exp database): 224 deg C
Subcooled liquid VP: 0.0021 mm Hg (25 deg C, Mod-Grain method)
: 0.28 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.234e+004
log Kow used: 1.36 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34614 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Hydroquinones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.10E-011 atm-m3/mole (7.20E-006 Pa-m3/mole)
Group Method: 9.30E-011 atm-m3/mole (9.42E-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: 1.261E-010 atm-m3/mole (1.278E-005 Pa-m3/mole)
VP: 1.55E-005 mm Hg (source: MPBPVP)
WS: 2.23E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.36 (exp database)
Log Kaw used: -8.537 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.897
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0227
Biowin2 (Non-Linear Model) : 0.9823
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8569 (weeks )
Biowin4 (Primary Survey Model) : 3.5907 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5289
Biowin6 (MITI Non-Linear Model): 0.5911
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0631
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): 0.28 Pa (0.0021 mm Hg)
Log Koa (Koawin est ): 9.897
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-005
Octanol/air (Koa) model: 0.00194
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000387
Mackay model : 0.000856
Octanol/air (Koa) model: 0.134
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 73.9763 E-12 cm3/molecule-sec
Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.735 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000622 (Junge-Pankow, Mackay avg)
0.134 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 657.7 L/kg (MCI method)
Log Koc: 2.818 (MCI method)
Koc : 102.6 L/kg (Kow method)
Log Koc: 2.011 (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 = 0.564 (BCF = 3.667 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1320 days (HL = 0.007378 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.136 (BCF = 1.368)
Log BAF Arnot-Gobas method (upper trophic) = 0.136 (BAF = 1.368)
log Kow used: 1.36 (expkow database)
Volatilization from Water:
Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.4E+006 hours (3.083E+005 days)
Half-Life from Model Lake : 8.073E+007 hours (3.364E+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 0.00165 3.47 1000
Water 16.5 360 1000
Soil 83 720 1000
Sediment 0.409 3.24e+003 0
Persistence Time: 777 hr