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CAS Num: 000150-78-7
SMILES : O(c(ccc(OC)c1)c1)C
CHEM : Benzene, 1,4-dimethoxy-
MOL FOR: C8 H10 O2
MOL WT : 138.17
------------------------------ 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) = 2.15
Log Kow (Exper. database match) = 2.04
Exper. Ref: DUNN,WJ ET AL. (1983)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 192.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0854 (Modified Grain method)
VP (Pa, 25 deg C) : 11.4 (Modified Grain method)
MP (exp database): 59 deg C
BP (exp database): 212.6 deg C
Subcooled liquid VP: 0.177 mm Hg (25 deg C, Mod-Grain method)
: 23.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1543
log Kow used: 2.04 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 524.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.89E-005 atm-m3/mole (1.91E+000 Pa-m3/mole)
Group Method: 3.54E-003 atm-m3/mole (3.58E+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: 1.006E-005 atm-m3/mole (1.020E+000 Pa-m3/mole)
VP: 0.0854 mm Hg (source: MPBPVP)
WS: 1.54E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.04 (exp database)
Log Kaw used: -3.112 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.152
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9456
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7776 (weeks )
Biowin4 (Primary Survey Model) : 3.8026 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7252
Biowin6 (MITI Non-Linear Model): 0.8458
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6513
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): 23.6 Pa (0.177 mm Hg)
Log Koa (Koawin est ): 5.152
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.27E-007
Octanol/air (Koa) model: 3.48E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.59E-006
Mackay model : 1.02E-005
Octanol/air (Koa) model: 2.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.2604 E-12 cm3/molecule-sec
Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.335 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.38E-006 (Junge-Pankow, Mackay avg)
2.79E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 59.85 L/kg (MCI method)
Log Koc: 1.777 (MCI method)
Koc : 146.3 L/kg (Kow method)
Log Koc: 2.165 (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 = 1.013 (BCF = 10.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2752 days (HL = 0.5307 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.063 (BCF = 11.56)
Log BAF Arnot-Gobas method (upper trophic) = 1.063 (BAF = 11.56)
log Kow used: 2.04 (expkow database)
Volatilization from Water:
Henry LC: 0.00354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.394 hours
Half-Life from Model Lake : 113.8 hours (4.74 days)
Removal In Wastewater Treatment:
Total removal: 58.99 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 1.21 percent
Total to Air: 57.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.7 12.7 1000
Water 57.2 360 1000
Soil 31.9 720 1000
Sediment 0.245 3.24e+003 0
Persistence Time: 112 hr