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CAS Number: 29887-38-5
SMILES : CC(=CC(C(C)(C)C=C)O)C
CHEM : 3,3,6-trimethylhepta-1,5-dien-4-ol
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0679 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.06 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 351.9
log Kow used: 3.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1188.6 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 : 4.23E-005 atm-m3/mole (4.28E+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: 3.916E-005 atm-m3/mole (3.968E+000 Pa-m3/mole)
VP: 0.0679 mm Hg (source: MPBPVP)
WS: 352 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.31 (KowWin est)
Log Kaw used: -2.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.072
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6489
Biowin2 (Non-Linear Model) : 0.5530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8061 (weeks )
Biowin4 (Primary Survey Model) : 3.6012 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4577
Biowin6 (MITI Non-Linear Model): 0.3936
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1436
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): 8.13 Pa (0.061 mm Hg)
Log Koa (Koawin est ): 6.072
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.69E-007
Octanol/air (Koa) model: 2.9E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-005
Mackay model : 2.95E-005
Octanol/air (Koa) model: 2.32E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 122.2983 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.049 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):
2.14E-005 (Junge-Pankow, Mackay avg)
2.32E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 68.42 L/kg (MCI method)
Log Koc: 1.835 (MCI method)
Koc : 221.1 L/kg (Kow method)
Log Koc: 2.345 (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 = 1.849 (BCF = 70.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0914 days (HL = 0.8102 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.119 (BCF = 131.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.119 (BAF = 131.4)
log Kow used: 3.31 (estimated)
Volatilization from Water:
Henry LC: 4.23E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.46 hours
Half-Life from Model Lake : 305.5 hours (12.73 days)
Removal In Wastewater Treatment:
Total removal: 11.33 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.12 percent
Total to Air: 2.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.073 0.489 1000
Water 28.8 360 1000
Soil 71 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 389 hr