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CAS Num: 004179-19-5
SMILES : O(c(cc(OC)cc1C)c1)C
CHEM : Benzene, 1,3-dimethoxy-5-methyl-
MOL FOR: C9 H12 O2
MOL WT : 152.19
------------------------------ 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) = 2.70
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0375 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5 (Mean VP of Antoine & Grain methods)
BP (exp database): 244 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 365.5
log Kow used: 2.70 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 172.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.08E-005 atm-m3/mole (2.11E+000 Pa-m3/mole)
Group Method: 3.79E-003 atm-m3/mole (3.84E+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: 2.055E-005 atm-m3/mole (2.082E+000 Pa-m3/mole)
VP: 0.0375 mm Hg (source: MPBPVP)
WS: 366 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (KowWin est)
Log Kaw used: -3.070 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.770
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9936
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6718 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7139 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7168
Biowin6 (MITI Non-Linear Model): 0.8152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3749
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.83 Pa (0.0362 mm Hg)
Log Koa (Koawin est ): 5.770
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-007
Octanol/air (Koa) model: 1.45E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.24E-005
Mackay model : 4.97E-005
Octanol/air (Koa) model: 1.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.7952 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.61E-005 (Junge-Pankow, Mackay avg)
1.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 96.03 L/kg (MCI method)
Log Koc: 1.982 (MCI method)
Koc : 339.1 L/kg (Kow method)
Log Koc: 2.530 (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 = 1.450 (BCF = 28.17 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2831 days (HL = 0.521 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.630 (BCF = 42.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.630 (BAF = 42.61)
log Kow used: 2.70 (estimated)
Volatilization from Water:
Henry LC: 0.00379 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.449 hours
Half-Life from Model Lake : 119.3 hours (4.969 days)
Removal In Wastewater Treatment:
Total removal: 60.93 percent
Total biodegradation: 0.06 percent
Total sludge adsorption: 2.33 percent
Total to Air: 58.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 1.27 1000
Water 60.1 900 1000
Soil 38.4 1.8e+003 1000
Sediment 0.393 8.1e+003 0
Persistence Time: 137 hr