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CAS Number: 64142-78-5
SMILES : CC(=CCCC(C)(C=C)O)CO
CHEM : 2,6-dimethylocta-2,7-diene-1,6-diol
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 271.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 38.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000361 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0481 (Modified Grain method)
Subcooled liquid VP: 0.00048 mm Hg (25 deg C, Mod-Grain method)
: 0.064 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 636.6
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19018 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 : 9.76E-007 atm-m3/mole (9.89E-002 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: 1.270E-007 atm-m3/mole (1.287E-002 Pa-m3/mole)
VP: 0.000361 mm Hg (source: MPBPVP)
WS: 637 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -4.399 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6413
Biowin2 (Non-Linear Model) : 0.4964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7708 (weeks )
Biowin4 (Primary Survey Model) : 3.5781 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6082
Biowin6 (MITI Non-Linear Model): 0.6119
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2593
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): 0.064 Pa (0.00048 mm Hg)
Log Koa (Koawin est ): 6.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.69E-005
Octanol/air (Koa) model: 1.29E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00169
Mackay model : 0.00374
Octanol/air (Koa) model: 0.000103
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.9161 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.044 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.174999 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.222 Min
Fraction sorbed to airborne particulates (phi):
0.00271 (Junge-Pankow, Mackay avg)
0.000103 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 24.29 L/kg (Kow method)
Log Koc: 1.385 (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 = 1.200 (BCF = 15.84 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6616 days (HL = 0.218 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.242 (BCF = 17.48)
Log BAF Arnot-Gobas method (upper trophic) = 1.242 (BAF = 17.48)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 9.76E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 784.1 hours (32.67 days)
Half-Life from Model Lake : 8663 hours (360.9 days)
Removal In Wastewater Treatment:
Total removal: 2.73 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0673 0.488 1000
Water 40.2 360 1000
Soil 59.6 720 1000
Sediment 0.0906 3.24e+003 0
Persistence Time: 369 hr