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CAS Number: 1120363-98-5
SMILES : CCC1C(CCC(O1)(C)CC)C(C)C
CHEM : 2,6-diethyl-5-isopropyl-2-methyl-tetrahydropyran
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 225.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.154 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.28
log Kow used: 5.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.714 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.08E-003 atm-m3/mole (1.09E+002 Pa-m3/mole)
Group Method: 6.00E-003 atm-m3/mole (6.08E+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: 1.763E-002 atm-m3/mole (1.786E+003 Pa-m3/mole)
VP: 0.154 mm Hg (source: MPBPVP)
WS: 2.28 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.03 (KowWin est)
Log Kaw used: -1.355 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.385
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1218
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5400 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3984 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3057
Biowin6 (MITI Non-Linear Model): 0.1373
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4283
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): 19.3 Pa (0.145 mm Hg)
Log Koa (Koawin est ): 6.385
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-007
Octanol/air (Koa) model: 5.96E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-006
Mackay model : 1.24E-005
Octanol/air (Koa) model: 4.77E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.8968 E-12 cm3/molecule-sec
Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.678 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.01E-006 (Junge-Pankow, Mackay avg)
4.77E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1342 L/kg (MCI method)
Log Koc: 3.128 (MCI method)
Koc : 4138 L/kg (Kow method)
Log Koc: 3.617 (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 = 2.983 (BCF = 960.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4774 days (HL = 3.002 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.037 (BCF = 1090)
Log BAF Arnot-Gobas method (upper trophic) = 3.057 (BAF = 1141)
log Kow used: 5.03 (estimated)
Volatilization from Water:
Henry LC: 0.00108 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.201 hours
Half-Life from Model Lake : 142.1 hours (5.921 days)
Removal In Wastewater Treatment:
Total removal: 81.24 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 74.27 percent
Total to Air: 6.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.787 7.36 1000
Water 12.2 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.91 8.1e+003 0
Persistence Time: 731 hr