SMILES : O(c(ccc(OC)c1)c1)C
CHEM : Benzene, 1,4-dimethoxy-
CAS NUM: 000150-78-7
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) = 2.15
Log Kow (Exper. database match) = 2.04
Exper. Ref: Dunn,WJ et al. (1983)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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)
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)
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 v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.89E-005 atm-m3/mole
Group Method: 3.54E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.006E-005 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 83.84
Log Koc: 1.923
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 = 0.871 (BCF = 7.427)
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: 3.726 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 11.4 12.7 1000
Water 60.8 360 1000
Soil 27.6 720 1000
Sediment 0.224 3.24e+003 0
Persistence Time: 106 hr