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CAS Num: 000091-10-1
SMILES : O(c(c(O)c(OC)cc1)c1)C
CHEM : Phenol, 2,6-dimethoxy-
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.16
Log Kow (Exper. database match) = 1.15
Exper. Ref: SOTOMATSU,T ET AL. (1993)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 249.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00307 (Modified Grain method)
VP (Pa, 25 deg C) : 0.41 (Modified Grain method)
MP (exp database): 56.5 deg C
BP (exp database): 261 deg C
Subcooled liquid VP: 0.00602 mm Hg (25 deg C, Mod-Grain method)
: 0.802 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7578
log Kow used: 1.15 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.72e+004 mg/L (13 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16632 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.96E-009 atm-m3/mole (1.99E-004 Pa-m3/mole)
Group Method: 4.35E-007 atm-m3/mole (4.41E-002 Pa-m3/mole)
Exper Database: 2.31E-07 atm-m3/mole (2.34E-002 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: 8.218E-008 atm-m3/mole (8.327E-003 Pa-m3/mole)
VP: 0.00307 mm Hg (source: MPBPVP)
WS: 7.58E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.15 (exp database)
Log Kaw used: -5.025 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.175
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0538
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7986 (weeks )
Biowin4 (Primary Survey Model) : 3.8192 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7337
Biowin6 (MITI Non-Linear Model): 0.8332
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8274
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): 0.803 Pa (0.00602 mm Hg)
Log Koa (Koawin est ): 6.175
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-006
Octanol/air (Koa) model: 3.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000135
Mackay model : 0.000299
Octanol/air (Koa) model: 2.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 165.0668 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.778 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000217 (Junge-Pankow, Mackay avg)
2.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 80.04 L/kg (MCI method)
Log Koc: 1.903 (MCI method)
Koc : 69.17 L/kg (Kow method)
Log Koc: 1.840 (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 v3.00):
Log BCF from regression-based method = 0.426 (BCF = 2.665 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3289 days (HL = 0.0469 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.263 (BCF = 1.833)
Log BAF Arnot-Gobas method (upper trophic) = 0.263 (BAF = 1.833)
log Kow used: 1.15 (expkow database)
Volatilization from Water:
Henry LC: 2.31E-007 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3148 hours (131.2 days)
Half-Life from Model Lake : 3.445E+004 hours (1435 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.165 1.56 1000
Water 28.7 360 1000
Soil 70.9 720 1000
Sediment 0.146 3.24e+003 0
Persistence Time: 439 hr