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CAS Num: 013481-09-9
SMILES : O(CCCC1)C1Oc(ccc(c2)C)c2
CHEM : 2H-Pyran, tetrahydro-2-(4-methylphenoxy)-
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 3.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 277.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00404 (Modified Grain method)
VP (Pa, 25 deg C) : 0.539 (Modified Grain method)
Subcooled liquid VP: 0.0065 mm Hg (25 deg C, Mod-Grain method)
: 0.867 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 36.81
log Kow used: 3.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 46.09 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.35E-007 atm-m3/mole (5.42E-002 Pa-m3/mole)
Group Method: 1.12E-004 atm-m3/mole (1.13E+001 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: 2.776E-005 atm-m3/mole (2.813E+000 Pa-m3/mole)
VP: 0.00404 mm Hg (source: MPBPVP)
WS: 36.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.65 (KowWin est)
Log Kaw used: -4.660 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.310
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4952
Biowin2 (Non-Linear Model) : 0.4194
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5692 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5026
Biowin6 (MITI Non-Linear Model): 0.4490
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4372
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): 0.867 Pa (0.0065 mm Hg)
Log Koa (Koawin est ): 8.310
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.46E-006
Octanol/air (Koa) model: 5.01E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000125
Mackay model : 0.000277
Octanol/air (Koa) model: 0.00399
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.0851 E-12 cm3/molecule-sec
Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.615 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000201 (Junge-Pankow, Mackay avg)
0.00399 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 413.6 L/kg (MCI method)
Log Koc: 2.617 (MCI method)
Koc : 811.6 L/kg (Kow method)
Log Koc: 2.909 (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 = 2.073 (BCF = 118.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1244 days (HL = 1.332 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.406 (BCF = 254.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.406 (BAF = 255)
log Kow used: 3.65 (estimated)
Volatilization from Water:
Henry LC: 5.35E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1519 hours (63.28 days)
Half-Life from Model Lake : 1.669E+004 hours (695.2 days)
Removal In Wastewater Treatment:
Total removal: 16.94 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 16.70 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.221 5.23 1000
Water 19.3 900 1000
Soil 80 1.8e+003 1000
Sediment 0.443 8.1e+003 0
Persistence Time: 1.04e+003 hr