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CAS Num: 054852-64-1
SMILES : c(ccc1COCCCCCCCC)cc1
CHEM : BENZENE, [(OCTYLOXY)METHYL]-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00144 (Modified Grain method)
VP (Pa, 25 deg C) : 0.192 (Modified Grain method)
Subcooled liquid VP: 0.00228 mm Hg (25 deg C, Mod-Grain method)
: 0.305 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.212
log Kow used: 5.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0721 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.06E-004 atm-m3/mole (5.12E+001 Pa-m3/mole)
Group Method: 6.89E-005 atm-m3/mole (6.99E+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: 3.445E-004 atm-m3/mole (3.491E+001 Pa-m3/mole)
VP: 0.00144 mm Hg (source: MPBPVP)
WS: 1.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.21 (KowWin est)
Log Kaw used: -1.684 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.894
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5318
Biowin2 (Non-Linear Model) : 0.5232
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0239 (weeks )
Biowin4 (Primary Survey Model) : 3.7940 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3898
Biowin6 (MITI Non-Linear Model): 0.3915
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0972
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): 0.304 Pa (0.00228 mm Hg)
Log Koa (Koawin est ): 6.894
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.87E-006
Octanol/air (Koa) model: 1.92E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000356
Mackay model : 0.000789
Octanol/air (Koa) model: 0.000154
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.5394 E-12 cm3/molecule-sec
Half-Life = 0.375 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.497 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000573 (Junge-Pankow, Mackay avg)
0.000154 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7296 L/kg (MCI method)
Log Koc: 3.863 (MCI method)
Koc : 5204 L/kg (Kow method)
Log Koc: 3.716 (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 = 1.732 (BCF = 53.94 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1104 days (HL = 0.7756 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.495 (BCF = 312.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.497 (BAF = 314)
log Kow used: 5.21 (estimated)
Volatilization from Water:
Henry LC: 6.89E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 14.13 hours
Half-Life from Model Lake : 278.6 hours (11.61 days)
Removal In Wastewater Treatment:
Total removal: 83.47 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 82.35 percent
Total to Air: 0.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.945 9 1000
Water 20.5 360 1000
Soil 74.1 720 1000
Sediment 4.48 3.24e+003 0
Persistence Time: 466 hr