SMILES : O(c(cccc1)c1)c(cccc2)c2
CHEM : Benzene, 1,1'-oxybis-
CAS NUM: 000101-84-8
MOL FOR: C12 H10 O1
MOL WT : 170.21
------------------------------ 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) = 4.05
Log Kow (Exper. database match) = 4.21
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 269.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.017 (Modified Grain method)
MP (exp database): 26.8 deg C
BP (exp database): 258 deg C
VP (exp database): 2.25E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.0234 mm Hg (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 15.58
log Kow used: 4.21 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 18 mg/L (25 deg C)
Exper. Ref: BANERJEE,S ET AL. (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.894 mg/L
Wat Sol (Exper. database match) = 18.00
Exper. Ref: BANERJEE,S ET AL. (1980)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.18E-004 atm-m3/mole
Group Method: 2.81E-004 atm-m3/mole
Exper Database: 2.79E-04 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.444E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (exp database)
Log Kaw used: -1.943 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.153
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0546
Biowin2 (Non-Linear Model) : 0.9984
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8089 (weeks )
Biowin4 (Primary Survey Model) : 3.6891 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4832
Biowin6 (MITI Non-Linear Model): 0.5339
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4962
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): 3.12 Pa (0.0234 mm Hg)
Log Koa (Koawin est ): 6.153
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62E-007
Octanol/air (Koa) model: 3.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.47E-005
Mackay model : 7.69E-005
Octanol/air (Koa) model: 2.79E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.8408 E-12 cm3/molecule-sec
Half-Life = 1.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.043 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.58E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2569
Log Koc: 3.410
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 = 2.542 (BCF = 348.1)
log Kow used: 4.21 (expkow database)
Volatilization from Water:
Henry LC: 0.000279 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.919 hours
Half-Life from Model Lake : 153.8 hours (6.408 days)
Removal In Wastewater Treatment:
Total removal: 45.73 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 38.51 percent
Total to Air: 6.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.7 26.7 1000
Water 17.4 360 1000
Soil 76.3 720 1000
Sediment 3.52 3.24e+003 0
Persistence Time: 450 hr