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CAS Num: 029414-56-0
SMILES : OC(C(=C)C)CC=C(C=C)C
CHEM : 1,5,7-OCTATRIEN-3-OL, 2,6-DIMETHYL-
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.10 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0312 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.17 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 338
log Kow used: 3.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 810.46 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 : 3.03E-005 atm-m3/mole (3.07E+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: 1.849E-005 atm-m3/mole (1.874E+000 Pa-m3/mole)
VP: 0.0312 mm Hg (source: MPBPVP)
WS: 338 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.34 (KowWin est)
Log Kaw used: -2.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.247
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8338
Biowin2 (Non-Linear Model) : 0.8770
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0227 (weeks )
Biowin4 (Primary Survey Model) : 3.7575 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4571
Biowin6 (MITI Non-Linear Model): 0.4193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2287
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.79 Pa (0.0284 mm Hg)
Log Koa (Koawin est ): 6.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.92E-007
Octanol/air (Koa) model: 4.34E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.86E-005
Mackay model : 6.34E-005
Octanol/air (Koa) model: 3.47E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.3125 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 19.200001 E-17 cm3/molecule-sec
Half-Life = 0.060 Days (at 7E11 mol/cm3)
Half-Life = 1.432 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.6E-005 (Junge-Pankow, Mackay avg)
3.47E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 84.58 L/kg (MCI method)
Log Koc: 1.927 (MCI method)
Koc : 229.7 L/kg (Kow method)
Log Koc: 2.361 (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 = 1.870 (BCF = 74.11 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0466 days (HL = 0.8982 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.155 (BCF = 142.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.155 (BAF = 142.9)
log Kow used: 3.34 (estimated)
Volatilization from Water:
Henry LC: 3.03E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 25.1 hours (1.046 days)
Half-Life from Model Lake : 377.3 hours (15.72 days)
Removal In Wastewater Treatment:
Total removal: 11.28 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.64 percent
Total to Air: 1.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0912 0.671 1000
Water 28 360 1000
Soil 71.7 720 1000
Sediment 0.147 3.24e+003 0
Persistence Time: 406 hr