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CAS Number: 62062-85-5
SMILES : CCCCC1(C=C(CCO1)C)C
CHEM : 6-butyl-4,6-dimethyl-2,3-dihydropyran
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 4.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.317 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 42.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 19.57
log Kow used: 4.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.97 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.05E-003 atm-m3/mole (5.12E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.587E-003 atm-m3/mole (3.634E+002 Pa-m3/mole)
VP: 0.317 mm Hg (source: MPBPVP)
WS: 19.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.10 (KowWin est)
Log Kaw used: -0.685 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.785
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2446
Biowin2 (Non-Linear Model) : 0.0636
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9048 (weeks )
Biowin4 (Primary Survey Model) : 3.7108 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4757
Biowin6 (MITI Non-Linear Model): 0.4521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5474
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): 39.1 Pa (0.293 mm Hg)
Log Koa (Koawin est ): 4.785
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.68E-008
Octanol/air (Koa) model: 1.5E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.77E-006
Mackay model : 6.14E-006
Octanol/air (Koa) model: 1.2E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 104.5388 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.228 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
4.46E-006 (Junge-Pankow, Mackay avg)
1.2E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 478.2 L/kg (MCI method)
Log Koc: 2.680 (MCI method)
Koc : 1266 L/kg (Kow method)
Log Koc: 3.102 (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 v3.01):
Log BCF from regression-based method = 2.375 (BCF = 237.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1046 days (HL = 1.272 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.582 (BCF = 382.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.583 (BAF = 382.5)
log Kow used: 4.10 (estimated)
Volatilization from Water:
Henry LC: 0.00505 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.474 hours
Half-Life from Model Lake : 124.9 hours (5.202 days)
Removal In Wastewater Treatment:
Total removal: 74.31 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 25.68 percent
Total to Air: 48.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.775 1.48 1000
Water 33.6 360 1000
Soil 64.9 720 1000
Sediment 0.637 3.24e+003 0
Persistence Time: 188 hr