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: 80192-56-9
SMILES : CC(CC=C)C=C(C)CO
CHEM : (2E)-2,4-dimethylhepta-2,6-dien-1-ol
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 2.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 207.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0462 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.16 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 854.4
log Kow used: 2.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1511.8 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 : 3.19E-005 atm-m3/mole (3.23E+000 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: 9.977E-006 atm-m3/mole (1.011E+000 Pa-m3/mole)
VP: 0.0462 mm Hg (source: MPBPVP)
WS: 854 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (KowWin est)
Log Kaw used: -2.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.815
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8395
Biowin2 (Non-Linear Model) : 0.8943
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0493 (weeks )
Biowin4 (Primary Survey Model) : 3.7749 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5298
Biowin6 (MITI Non-Linear Model): 0.5972
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4017
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): 5.56 Pa (0.0417 mm Hg)
Log Koa (Koawin est ): 5.815
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.4E-007
Octanol/air (Koa) model: 1.6E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.95E-005
Mackay model : 4.32E-005
Octanol/air (Koa) model: 1.28E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.4473 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.066 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.13E-005 (Junge-Pankow, Mackay avg)
1.28E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 54.07 L/kg (MCI method)
Log Koc: 1.733 (MCI method)
Koc : 136.2 L/kg (Kow method)
Log Koc: 2.134 (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 = 1.599 (BCF = 39.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3156 days (HL = 0.4835 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.789 (BCF = 61.59)
Log BAF Arnot-Gobas method (upper trophic) = 1.789 (BAF = 61.59)
log Kow used: 2.93 (estimated)
Volatilization from Water:
Henry LC: 3.19E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 22.94 hours
Half-Life from Model Lake : 349.6 hours (14.57 days)
Removal In Wastewater Treatment:
Total removal: 6.74 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.97 percent
Total to Air: 1.65 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0706 0.482 1000
Water 30.1 360 1000
Soil 69.7 720 1000
Sediment 0.122 3.24e+003 0
Persistence Time: 388 hr