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CAS Num: 000104-93-8
SMILES : O(c(ccc(c1)C)c1)C
CHEM : Benzene, 1-methoxy-4-methyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
------------------------------ 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) = 2.62
Log Kow (Exper. database match) = 2.66
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 170.80 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 160 (Mean VP of Antoine & Grain methods)
MP (exp database): -32 deg C
BP (exp database): 175.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 527.1
log Kow used: 2.66 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 293.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.52E-004 atm-m3/mole (3.56E+001 Pa-m3/mole)
Group Method: 4.66E-003 atm-m3/mole (4.72E+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: 3.660E-004 atm-m3/mole (3.708E+001 Pa-m3/mole)
VP: 1.2 mm Hg (source: MPBPVP)
WS: 527 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.66 (exp database)
Log Kaw used: -1.842 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.502
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8760
Biowin2 (Non-Linear Model) : 0.9837
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7962 (weeks )
Biowin4 (Primary Survey Model) : 3.6801 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6187
Biowin6 (MITI Non-Linear Model): 0.7556
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1810
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): 145 Pa (1.09 mm Hg)
Log Koa (Koawin est ): 4.502
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.06E-008
Octanol/air (Koa) model: 7.8E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.46E-007
Mackay model : 1.65E-006
Octanol/air (Koa) model: 6.24E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.3265 E-12 cm3/molecule-sec
Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.697 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.2E-006 (Junge-Pankow, Mackay avg)
6.24E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 149.9 L/kg (MCI method)
Log Koc: 2.176 (MCI method)
Koc : 283.4 L/kg (Kow method)
Log Koc: 2.452 (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 = 1.422 (BCF = 26.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1284 days (HL = 0.744 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.623 (BCF = 42.02)
Log BAF Arnot-Gobas method (upper trophic) = 1.623 (BAF = 42.02)
log Kow used: 2.66 (expkow database)
Volatilization from Water:
Henry LC: 0.00466 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.267 hours
Half-Life from Model Lake : 106.5 hours (4.437 days)
Removal In Wastewater Treatment:
Total removal: 65.46 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.10 percent
Total to Air: 63.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.97 9.39 1000
Water 48.9 360 1000
Soil 43.7 720 1000
Sediment 0.378 3.24e+003 0
Persistence Time: 130 hr