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CAS Number: 1424-83-5
SMILES : OC(C1OC(C=C)(CC1)C)(C)CCC=C(C)C
CHEM : 2-(5-ethenyl-5-methyltetrahydrofuran-2-yl)-6-methylhept-5-en-2-ol
MOL FOR: C15 H26 O2
MOL WT : 238.37
------------------------------ 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) = 4.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 74.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.71E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00495 (Modified Grain method)
Subcooled liquid VP: 0.000109 mm Hg (25 deg C, Mod-Grain method)
: 0.0145 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 19.5
log Kow used: 4.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 168.12 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 : 5.38E-008 atm-m3/mole (5.46E-003 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: 5.967E-007 atm-m3/mole (6.046E-002 Pa-m3/mole)
VP: 3.71E-005 mm Hg (source: MPBPVP)
WS: 19.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.28 (KowWin est)
Log Kaw used: -5.658 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.938
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0812
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2395 (months )
Biowin4 (Primary Survey Model) : 3.1872 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3168
Biowin6 (MITI Non-Linear Model): 0.0936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8506
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): 0.0145 Pa (0.000109 mm Hg)
Log Koa (Koawin est ): 9.938
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000206
Octanol/air (Koa) model: 0.00213
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0074
Mackay model : 0.0162
Octanol/air (Koa) model: 0.145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 158.9966 E-12 cm3/molecule-sec
Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.807 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0118 (Junge-Pankow, Mackay avg)
0.145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 295.7 L/kg (MCI method)
Log Koc: 2.471 (MCI method)
Koc : 617.2 L/kg (Kow method)
Log Koc: 2.790 (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 = 2.493 (BCF = 311.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1773 days (HL = 1.504 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.681 (BCF = 479.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.682 (BAF = 481)
log Kow used: 4.28 (estimated)
Volatilization from Water:
Henry LC: 5.38E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.68E+004 hours (700.1 days)
Half-Life from Model Lake : 1.834E+005 hours (7643 days)
Removal In Wastewater Treatment:
Total removal: 44.19 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 43.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0144 0.457 1000
Water 17 1.44e+003 1000
Soil 82.7 2.88e+003 1000
Sediment 0.307 1.3e+004 0
Persistence Time: 1.49e+003 hr