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CAS Num: 000122-71-4
SMILES : O(CCc(cccc1)c1)C(OCCc(cccc2)c2)C
CHEM : Benzene, 1,1 -[ethylidenebis(oxy-2,1-ethanediyl)]bis-
MOL FOR: C18 H22 O2
MOL WT : 270.37
------------------------------ 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) = 4.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 357.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 98.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.71E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00227 (Modified Grain method)
Subcooled liquid VP: 8.81E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0117 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.059
log Kow used: 4.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.1179 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.71E-007 atm-m3/mole (7.81E-002 Pa-m3/mole)
Group Method: 4.35E-008 atm-m3/mole (4.41E-003 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: 2.955E-006 atm-m3/mole (2.994E-001 Pa-m3/mole)
VP: 1.71E-005 mm Hg (source: MPBPVP)
WS: 2.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.62 (KowWin est)
Log Kaw used: -4.501 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.121
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2896
Biowin2 (Non-Linear Model) : 0.0504
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4787 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3109 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0699
Biowin6 (MITI Non-Linear Model): 0.0227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6334
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): 0.0117 Pa (8.81E-005 mm Hg)
Log Koa (Koawin est ): 9.121
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000255
Octanol/air (Koa) model: 0.000324
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00914
Mackay model : 0.02
Octanol/air (Koa) model: 0.0253
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5114 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.422 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0146 (Junge-Pankow, Mackay avg)
0.0253 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9726 L/kg (MCI method)
Log Koc: 3.988 (MCI method)
Koc : 1992 L/kg (Kow method)
Log Koc: 3.299 (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 = 2.716 (BCF = 519.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4695 days (HL = 0.3392 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.144 (BCF = 139.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.144 (BAF = 139.4)
log Kow used: 4.62 (estimated)
Volatilization from Water:
Henry LC: 7.71E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1250 hours (52.1 days)
Half-Life from Model Lake : 1.378E+004 hours (574.1 days)
Removal In Wastewater Treatment:
Total removal: 62.17 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.59 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.246 6.84 1000
Water 15.6 900 1000
Soil 75.4 1.8e+003 1000
Sediment 8.77 8.1e+003 0
Persistence Time: 1.18e+003 hr