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CAS Number: 153081-59-5
SMILES : OC2C(=C(C)C)C1CCC(=CCCC(=CCC1(C2)C)C)C
CHEM :
MOL FOR: C20 H32 O1
MOL WT : 288.48
------------------------------ 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) = 7.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 376.53 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.78E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-005 (Modified Grain method)
Subcooled liquid VP: 8.96E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.00012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03917
log Kow used: 7.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.78921 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-004 atm-m3/mole (1.53E+001 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: 9.477E-007 atm-m3/mole (9.603E-002 Pa-m3/mole)
VP: 9.78E-008 mm Hg (source: MPBPVP)
WS: 0.0392 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.11 (KowWin est)
Log Kaw used: -2.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.319
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5850
Biowin2 (Non-Linear Model) : 0.1554
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5095 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4075 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2404
Biowin6 (MITI Non-Linear Model): 0.0437
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5515
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): 0.000119 Pa (8.96E-007 mm Hg)
Log Koa (Koawin est ): 9.319
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0251
Octanol/air (Koa) model: 0.000512
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.476
Mackay model : 0.668
Octanol/air (Koa) model: 0.0393
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 298.7874 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.775 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 206.000000 E-17 cm3/molecule-sec
Half-Life = 0.006 Days (at 7E11 mol/cm3)
Half-Life = 8.011 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.572 (Junge-Pankow, Mackay avg)
0.0393 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.555E+004 L/kg (MCI method)
Log Koc: 4.407 (MCI method)
Koc : 2.795E+004 L/kg (Kow method)
Log Koc: 4.446 (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 = 4.069 (BCF = 1.173e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2224 days (HL = 166.9 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.828 (BCF = 6730)
Log BAF Arnot-Gobas method (upper trophic) = 6.704 (BAF = 5.058e+006)
log Kow used: 7.11 (estimated)
Volatilization from Water:
Henry LC: 0.000151 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.319 hours
Half-Life from Model Lake : 233.2 hours (9.715 days)
Removal In Wastewater Treatment:
Total removal: 93.89 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.10 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00608 0.116 1000
Water 12.2 900 1000
Soil 76.8 1.8e+003 1000
Sediment 11 8.1e+003 0
Persistence Time: 1.13e+003 hr