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CAS Num: 013477-62-8
SMILES : O(C(CC(C1)C)CC(C)C)C1
CHEM : 2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-
MOL FOR: C10 H20 O1
MOL WT : 156.27
------------------------------ 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) = 3.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 181.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -31.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.21 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 161 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 52.98
log Kow used: 3.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 435.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-004 atm-m3/mole (4.68E+001 Pa-m3/mole)
Group Method: 1.99E-003 atm-m3/mole (2.01E+002 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: 4.696E-003 atm-m3/mole (4.758E+002 Pa-m3/mole)
VP: 1.21 mm Hg (source: MPBPVP)
WS: 53 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.66 (KowWin est)
Log Kaw used: -1.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.384
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3258
Biowin2 (Non-Linear Model) : 0.0666
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8452 (weeks )
Biowin4 (Primary Survey Model) : 3.6125 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3328
Biowin6 (MITI Non-Linear Model): 0.2220
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0809
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): 147 Pa (1.1 mm Hg)
Log Koa (Koawin est ): 5.384
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.05E-008
Octanol/air (Koa) model: 5.94E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.39E-007
Mackay model : 1.64E-006
Octanol/air (Koa) model: 4.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.5815 E-12 cm3/molecule-sec
Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.415 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.19E-006 (Junge-Pankow, Mackay avg)
4.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 268.7 L/kg (MCI method)
Log Koc: 2.429 (MCI method)
Koc : 722.7 L/kg (Kow method)
Log Koc: 2.859 (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 = 2.084 (BCF = 121.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0470 days (HL = 1.114 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.377 (BCF = 238.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.378 (BAF = 238.5)
log Kow used: 3.66 (estimated)
Volatilization from Water:
Henry LC: 0.000462 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.86 hours
Half-Life from Model Lake : 136 hours (5.667 days)
Removal In Wastewater Treatment:
Total removal: 30.24 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 15.74 percent
Total to Air: 14.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 6.83 1000
Water 22.1 360 1000
Soil 76.2 720 1000
Sediment 0.265 3.24e+003 0
Persistence Time: 340 hr