This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 83861-75-0
SMILES : CCC=CCC=CCO
CHEM : octa-2,5-dien-1-ol
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 212.74 (Adapted Stein & Brown method)
Melting Pt (deg C): -16.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.034 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.53 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2882
log Kow used: 2.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3637.3 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 : 2.40E-005 atm-m3/mole (2.43E+000 Pa-m3/mole)
Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 1.959E-006 atm-m3/mole (1.985E-001 Pa-m3/mole)
VP: 0.034 mm Hg (source: MPBPVP)
WS: 2.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (KowWin est)
Log Kaw used: -3.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.388
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9546
Biowin2 (Non-Linear Model) : 0.9849
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3786 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0642 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6712
Biowin6 (MITI Non-Linear Model): 0.7873
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3554
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): 4.12 Pa (0.0309 mm Hg)
Log Koa (Koawin est ): 5.388
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.28E-007
Octanol/air (Koa) model: 6E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.63E-005
Mackay model : 5.82E-005
Octanol/air (Koa) model: 4.8E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 118.2443 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 133.4443 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.23E-005 (Junge-Pankow, Mackay avg)
4.8E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.28 L/kg (MCI method)
Log Koc: 1.583 (MCI method)
Koc : 67.62 L/kg (Kow method)
Log Koc: 1.830 (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 = 1.234 (BCF = 17.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4450 days (HL = 0.3589 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.331 (BCF = 21.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.331 (BAF = 21.44)
log Kow used: 2.38 (estimated)
Volatilization from Water:
Henry LC: 2.4E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 28.55 hours (1.19 days)
Half-Life from Model Lake : 405.7 hours (16.9 days)
Removal In Wastewater Treatment:
Total removal: 4.07 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.67 percent
Total to Air: 1.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.152 0.711 1000
Water 32.5 208 1000
Soil 67.3 416 1000
Sediment 0.101 1.87e+003 0
Persistence Time: 249 hr