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CAS Number: 85136-10-3
SMILES : CC(C(C)(CC=C(C)C)C=C)O
CHEM : 3-ethenyl-3,6-dimethylhept-5-en-2-ol
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 3.80
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 220.76 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0207 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.76 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 115.5
log Kow used: 3.80 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 376.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.61E-005 atm-m3/mole (5.69E+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: 3.968E-005 atm-m3/mole (4.021E+000 Pa-m3/mole)
VP: 0.0207 mm Hg (source: MPBPVP)
WS: 116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.80 (KowWin est)
Log Kaw used: -2.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.439
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6422
Biowin2 (Non-Linear Model) : 0.5034
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7751 (weeks )
Biowin4 (Primary Survey Model) : 3.5810 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4654
Biowin6 (MITI Non-Linear Model): 0.3994
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1176
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): 2.53 Pa (0.019 mm Hg)
Log Koa (Koawin est ): 6.439
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.18E-006
Octanol/air (Koa) model: 6.75E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.28E-005
Mackay model : 9.47E-005
Octanol/air (Koa) model: 5.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.4471 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.040 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):
6.87E-005 (Junge-Pankow, Mackay avg)
5.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128.1 L/kg (MCI method)
Log Koc: 2.108 (MCI method)
Koc : 412.6 L/kg (Kow method)
Log Koc: 2.616 (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 = 2.174 (BCF = 149.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0477 days (HL = 1.116 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.439 (BCF = 275.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.440 (BAF = 275.2)
log Kow used: 3.80 (estimated)
Volatilization from Water:
Henry LC: 5.61E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 14.86 hours
Half-Life from Model Lake : 270.9 hours (11.29 days)
Removal In Wastewater Treatment:
Total removal: 23.85 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.32 percent
Total to Air: 2.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0704 0.488 1000
Water 26 360 1000
Soil 73.8 720 1000
Sediment 0.179 3.24e+003 0
Persistence Time: 404 hr