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CAS Number: 99112-26-2
SMILES : CC1=CCC(=C(C)CCC=C(C)CO)CC1
CHEM : (E,6E)-2-methyl-6-(4-methylcyclohex-3-en-1-ylidene)hept-2-en-1-ol
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ 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) = 5.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.07E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00142 (Modified Grain method)
Subcooled liquid VP: 2.41E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00321 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.473
log Kow used: 5.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.453 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 : 8.28E-005 atm-m3/mole (8.39E+000 Pa-m3/mole)
Group Method: 3.01E-006 atm-m3/mole (3.05E-001 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: 2.106E-006 atm-m3/mole (2.134E-001 Pa-m3/mole)
VP: 1.07E-005 mm Hg (source: MPBPVP)
WS: 1.47 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.71 (KowWin est)
Log Kaw used: -2.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8014
Biowin2 (Non-Linear Model) : 0.7306
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8722 (weeks )
Biowin4 (Primary Survey Model) : 3.6593 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4388
Biowin6 (MITI Non-Linear Model): 0.3278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3010
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): 0.00321 Pa (2.41E-005 mm Hg)
Log Koa (Koawin est ): 8.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000934
Octanol/air (Koa) model: 3.72E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0326
Mackay model : 0.0695
Octanol/air (Koa) model: 0.00296
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 293.1463 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.271 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):
0.0511 (Junge-Pankow, Mackay avg)
0.00296 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1818 L/kg (MCI method)
Log Koc: 3.260 (MCI method)
Koc : 4699 L/kg (Kow method)
Log Koc: 3.672 (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 = 3.435 (BCF = 2721 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8857 days (HL = 7.686 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.407 (BCF = 2554)
Log BAF Arnot-Gobas method (upper trophic) = 3.758 (BAF = 5723)
log Kow used: 5.71 (estimated)
Volatilization from Water:
Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 290.3 hours (12.09 days)
Half-Life from Model Lake : 3291 hours (137.1 days)
Removal In Wastewater Treatment:
Total removal: 90.42 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.66 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 0.0121 0.116 1000
Water 24.4 360 1000
Soil 74.2 720 1000
Sediment 1.43 3.24e+003 0
Persistence Time: 464 hr