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CAS Num: 067634-04-2
SMILES : O(C(OCCC(CCC=C(C)C)C)Cc(cccc1)c1)CCC(CCC=C(C)C)C
CHEM : Benzene, [2,2-bis[(3,7-dimethyl-6-octenyl)oxy]ethyl]-
MOL FOR: C28 H46 O2
MOL WT : 414.68
------------------------------ 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) = 10.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 445.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.14E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 6.85E-006 (Modified Grain method)
Subcooled liquid VP: 6.28E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.37E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.925e-006
log Kow used: 10.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.431e-005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.58E-004 atm-m3/mole (9.71E+001 Pa-m3/mole)
Group Method: 3.97E-005 atm-m3/mole (4.02E+000 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: 7.145E-003 atm-m3/mole (7.240E+002 Pa-m3/mole)
VP: 5.14E-008 mm Hg (source: MPBPVP)
WS: 3.92E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.31 (KowWin est)
Log Kaw used: -1.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0382
Biowin2 (Non-Linear Model) : 0.0006
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2126 (months )
Biowin4 (Primary Survey Model) : 3.1663 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2750
Biowin6 (MITI Non-Linear Model): 0.0028
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9733
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): 8.37E-005 Pa (6.28E-007 mm Hg)
Log Koa (Koawin est ): 11.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0358
Octanol/air (Koa) model: 0.128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.564
Mackay model : 0.741
Octanol/air (Koa) model: 0.911
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 222.4571 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.577 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.653 (Junge-Pankow, Mackay avg)
0.911 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.208E+006 L/kg (MCI method)
Log Koc: 6.344 (MCI method)
Koc : 2.797E+006 L/kg (Kow method)
Log Koc: 6.447 (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 = 1.908 (BCF = 80.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.9511 days (HL = 89.35 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.912 (BCF = 8.157)
Log BAF Arnot-Gobas method (upper trophic) = 4.195 (BAF = 1.567e+004)
log Kow used: 10.31 (estimated)
Volatilization from Water:
Henry LC: 0.000958 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.323 hours
Half-Life from Model Lake : 207 hours (8.625 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00722 0.25 1000
Water 13.5 1.44e+003 1000
Soil 84.2 2.88e+003 1000
Sediment 2.33 1.3e+004 0
Persistence Time: 1.65e+003 hr