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CAS Num: 017102-64-6
SMILES : OCC=CC=CC
CHEM : 2,4-Hexadien-1-ol, (E,E)-
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ 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) = 1.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 172.28 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.302 (Modified Grain method)
VP (Pa, 25 deg C) : 40.2 (Modified Grain method)
MP (exp database): 30.5 deg C
Subcooled liquid VP: 0.338 mm Hg (25 deg C, Mod-Grain method)
: 45 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.475e+004
log Kow used: 1.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33545 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 : 1.11E-005 atm-m3/mole (1.12E+000 Pa-m3/mole)
Group Method: 2.13E-006 atm-m3/mole (2.16E-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: 1.576E-006 atm-m3/mole (1.597E-001 Pa-m3/mole)
VP: 0.302 mm Hg (source: MPBPVP)
WS: 2.48E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.39 (KowWin est)
Log Kaw used: -3.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.733
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9680
Biowin2 (Non-Linear Model) : 0.9898
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4406 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1047 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6559
Biowin6 (MITI Non-Linear Model): 0.7789
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3034
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 45.1 Pa (0.338 mm Hg)
Log Koa (Koawin est ): 4.733
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-008
Octanol/air (Koa) model: 1.33E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-006
Mackay model : 5.33E-006
Octanol/air (Koa) model: 1.06E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.5450 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.882 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.86E-006 (Junge-Pankow, Mackay avg)
1.06E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.53 L/kg (MCI method)
Log Koc: 1.062 (MCI method)
Koc : 19.16 L/kg (Kow method)
Log Koc: 1.283 (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 = 0.586 (BCF = 3.857 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7233 days (HL = 0.1891 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.500 (BCF = 3.164)
Log BAF Arnot-Gobas method (upper trophic) = 0.500 (BAF = 3.164)
log Kow used: 1.39 (estimated)
Volatilization from Water:
Henry LC: 1.11E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 53.27 hours (2.219 days)
Half-Life from Model Lake : 664.2 hours (27.67 days)
Removal In Wastewater Treatment:
Total removal: 2.55 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.62 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.128 0.578 1000
Water 37.7 208 1000
Soil 62.1 416 1000
Sediment 0.0815 1.87e+003 0
Persistence Time: 237 hr