SMILES : O(Cc(cccc1)c1)Cc(cccc2)c2
CHEM : Benzene, 1,1 -[oxybis(methylene)]bis-
CAS NUM: 000103-50-4
MOL FOR: C14 H14 O1
MOL WT : 198.27
------------------------------ 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) = 3.48
Log Kow (Exper. database match) = 3.31
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 300.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)
MP (exp database): 3.6 deg C
BP (exp database): 298 deg C
VP (exp database): 1.03E-03 mm Hg at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 66.55
log Kow used: 3.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 40 mg/L (35 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.346 mg/L
Wat Sol (Exper. database match) = 40.00
Exper. Ref: RIDDICK,JA ET AL. (1986)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.62E-006 atm-m3/mole
Group Method: 8.29E-008 atm-m3/mole
Exper Database: 6.72E-06 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 8.507E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (exp database)
Log Kaw used: -3.561 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5620
Biowin2 (Non-Linear Model) : 0.5896
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7964 (weeks )
Biowin4 (Primary Survey Model) : 3.5617 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0946
Biowin6 (MITI Non-Linear Model): 0.0868
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0462
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): 0.137 Pa (0.00103 mm Hg)
Log Koa (Koawin est ): 6.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-005
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000788
Mackay model : 0.00174
Octanol/air (Koa) model: 0.000146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.0849 E-12 cm3/molecule-sec
Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.087 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00127 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 2090
Log Koc: 3.320
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 = 1.849 (BCF = 70.58)
log Kow used: 3.31 (expkow database)
Volatilization from Water:
Henry LC: 6.72E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 188.1 hours (7.839 days)
Half-Life from Model Lake : 1472 hours (61.34 days)
Removal In Wastewater Treatment:
Total removal: 9.71 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.21 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.09 12.2 1000
Water 24.4 360 1000
Soil 73.8 720 1000
Sediment 0.74 3.24e+003 0
Persistence Time: 465 hr