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CAS Num: 000100-66-3
SMILES : O(c(cccc1)c1)C
CHEM : Benzene, methoxy-
MOL FOR: C7 H8 O1
MOL WT : 108.14
------------------------------ 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) = 2.07
Log Kow (Exper. database match) = 2.11
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 149.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.38 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 450 (Mean VP of Antoine & Grain methods)
MP (exp database): -37.5 deg C
BP (exp database): 153.7 deg C
VP (exp database): 3.54E+00 mm Hg (4.72E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1741
log Kow used: 2.11 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1040 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 872.24 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-004 atm-m3/mole (3.23E+001 Pa-m3/mole)
Group Method: 4.35E-003 atm-m3/mole (4.41E+002 Pa-m3/mole)
Exper Database: 4.84E-04 atm-m3/mole (4.90E+001 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: 2.762E-004 atm-m3/mole (2.799E+001 Pa-m3/mole)
VP: 3.38 mm Hg (source: MPBPVP)
WS: 1.74E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.11 (exp database)
Log Kaw used: -1.704 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.814
Log Koa (experimental database): 4.010
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9561
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9241 (weeks )
Biowin4 (Primary Survey Model) : 3.7737 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6272
Biowin6 (MITI Non-Linear Model): 0.7936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6756
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): 472 Pa (3.54 mm Hg)
Log Koa (Exp database): 4.010
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.36E-009
Octanol/air (Koa) model: 2.51E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.3E-007
Mackay model : 5.08E-007
Octanol/air (Koa) model: 2.01E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.3336 E-12 cm3/molecule-sec
Half-Life = 0.479 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.747 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.69E-007 (Junge-Pankow, Mackay avg)
2.01E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 93.41 L/kg (MCI method)
Log Koc: 1.970 (MCI method)
Koc : 140.6 L/kg (Kow method)
Log Koc: 2.148 (Kow method)
Experimental Log Koc: 1.54 (database)
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 = 1.059 (BCF = 11.46 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6892 days (HL = 0.2045 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.067 (BCF = 11.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.067 (BAF = 11.66)
log Kow used: 2.11 (expkow database)
Volatilization from Water:
Henry LC: 0.000484 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.319 hours
Half-Life from Model Lake : 112.5 hours (4.687 days)
Removal In Wastewater Treatment:
Total removal: 19.58 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.96 percent
Total to Air: 17.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.96 14.8 1000
Water 28.7 360 1000
Soil 67.2 720 1000
Sediment 0.161 3.24e+003 0
Persistence Time: 268 hr