SMILES : O(c(c(O)ccc1C)c1)C
CHEM : Phenol, 2-methoxy-4-methyl-
CAS NUM: 000093-51-6
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 230.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0594 (Mean VP of Antoine & Grain methods)
MP (exp database): 5.5 deg C
BP (exp database): 221 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2093
log Kow used: 1.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9449.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.66E-008 atm-m3/mole
Group Method: 5.73E-007 atm-m3/mole
Exper Database: 1.33E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.160E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.88 (KowWin est)
Log Kaw used: -4.265 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9842
Biowin2 (Non-Linear Model) : 0.9917
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8172 (weeks )
Biowin4 (Primary Survey Model) : 3.6967 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6271
Biowin6 (MITI Non-Linear Model): 0.7379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3572
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): 7.33 Pa (0.055 mm Hg)
Log Koa (Koawin est ): 6.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.09E-007
Octanol/air (Koa) model: 3.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.48E-005
Mackay model : 3.27E-005
Octanol/air (Koa) model: 2.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.7530 E-12 cm3/molecule-sec
Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.229 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 2.38E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 315.4
Log Koc: 2.499
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.751 (BCF = 5.642)
log Kow used: 1.88 (estimated)
Volatilization from Water:
Henry LC: 1.33E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 779.6 hours (32.48 days)
Half-Life from Model Lake : 5757 hours (239.9 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.711 6.46 1000
Water 33.2 360 1000
Soil 66 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 410 hr