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CAS Number: 26488-97-1
SMILES : OCC=C(CCC=C(CO)C)C
CHEM : (2E,6E)-2,6-dimethylocta-2,6-diene-1,8-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) = 2.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.86E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00914 (Modified Grain method)
Subcooled liquid VP: 6.88E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00918 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 534.7
log Kow used: 2.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27150 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 : 1.36E-006 atm-m3/mole (1.38E-001 Pa-m3/mole)
Group Method: 3.54E-010 atm-m3/mole (3.58E-005 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: 2.874E-008 atm-m3/mole (2.912E-003 Pa-m3/mole)
VP: 6.86E-005 mm Hg (source: MPBPVP)
WS: 535 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.41 (KowWin est)
Log Kaw used: -4.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.665
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9840
Biowin2 (Non-Linear Model) : 0.9441
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1429 (weeks )
Biowin4 (Primary Survey Model) : 3.8610 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7388
Biowin6 (MITI Non-Linear Model): 0.8073
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8994
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): 0.00917 Pa (6.88E-005 mm Hg)
Log Koa (Koawin est ): 6.665
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000327
Octanol/air (Koa) model: 1.14E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0117
Mackay model : 0.0255
Octanol/air (Koa) model: 9.08E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.1876 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.701 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0186 (Junge-Pankow, Mackay avg)
9.08E-005 (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 : 27.24 L/kg (Kow method)
Log Koc: 1.435 (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 = 1.258 (BCF = 18.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5709 days (HL = 0.2686 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.334 (BCF = 21.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.58)
log Kow used: 2.41 (estimated)
Volatilization from Water:
Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 563 hours (23.46 days)
Half-Life from Model Lake : 6252 hours (260.5 days)
Removal In Wastewater Treatment:
Total removal: 2.94 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.76 percent
Total to Air: 0.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0364 0.26 1000
Water 40.3 360 1000
Soil 59.6 720 1000
Sediment 0.0907 3.24e+003 0
Persistence Time: 367 hr