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CAS Num: 024237-00-1
SMILES : O(C(C=C(C1)C)CCCC)C1C
CHEM : 2H-Pyran, 6-butyl-3,6-dihydro-2,4-dimethyl-
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 4.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.86 (Adapted Stein & Brown method)
Melting Pt (deg C): -2.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.253 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 33.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21
log Kow used: 4.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 114.26 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: 2.668E-003 atm-m3/mole (2.703E+002 Pa-m3/mole)
VP: 0.253 mm Hg (source: MPBPVP)
WS: 21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.07 (KowWin est)
Log Kaw used: -0.685 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.755
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4285
Biowin2 (Non-Linear Model) : 0.2756
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1170 (weeks )
Biowin4 (Primary Survey Model) : 3.8643 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4133
Biowin6 (MITI Non-Linear Model): 0.2522
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0143
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): 31.3 Pa (0.235 mm Hg)
Log Koa (Koawin est ): 4.755
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.57E-008
Octanol/air (Koa) model: 1.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.46E-006
Mackay model : 7.66E-006
Octanol/air (Koa) model: 1.12E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.6059 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.055 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.56E-006 (Junge-Pankow, Mackay avg)
1.12E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 512.6 L/kg (MCI method)
Log Koc: 2.710 (MCI method)
Koc : 1218 L/kg (Kow method)
Log Koc: 3.086 (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 = 2.352 (BCF = 224.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3210 days (HL = 2.094 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.709 (BCF = 511.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.710 (BAF = 512.7)
log Kow used: 4.07 (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: 73.95 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 24.52 percent
Total to Air: 49.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.253 0.491 1000
Water 32.9 360 1000
Soil 66.2 720 1000
Sediment 0.659 3.24e+003 0
Persistence Time: 192 hr