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CAS Number: 37519-97-4
SMILES : CC(CCC=C(C)CCC=C(C)C)CCO
CHEM : (6E)-3,7,11-trimethyldodeca-6,10-dien-1-ol
MOL FOR: C15 H28 O1
MOL WT : 224.39
------------------------------ 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) = 5.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 310.34 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.94E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00925 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.061
log Kow used: 5.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.0972 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-004 atm-m3/mole (2.46E+001 Pa-m3/mole)
Group Method: 3.30E-005 atm-m3/mole (3.34E+000 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: 1.931E-005 atm-m3/mole (1.957E+000 Pa-m3/mole)
VP: 6.94E-005 mm Hg (source: MPBPVP)
WS: 1.06 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.85 (KowWin est)
Log Kaw used: -2.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7994
Biowin2 (Non-Linear Model) : 0.7191
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8633 (weeks )
Biowin4 (Primary Survey Model) : 3.6534 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4656
Biowin6 (MITI Non-Linear Model): 0.4168
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4936
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): 0.00925 Pa (6.94E-005 mm Hg)
Log Koa (Koawin est ): 7.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000324
Octanol/air (Koa) model: 1.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0116
Mackay model : 0.0253
Octanol/air (Koa) model: 0.0014
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 187.7437 E-12 cm3/molecule-sec
Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.684 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):
0.0184 (Junge-Pankow, Mackay avg)
0.0014 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1666 L/kg (MCI method)
Log Koc: 3.222 (MCI method)
Koc : 5617 L/kg (Kow method)
Log Koc: 3.749 (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 = 3.528 (BCF = 3374 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7565 days (HL = 5.709 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.282 (BCF = 1916)
Log BAF Arnot-Gobas method (upper trophic) = 3.587 (BAF = 3861)
log Kow used: 5.85 (estimated)
Volatilization from Water:
Henry LC: 0.000243 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.138 hours
Half-Life from Model Lake : 181.7 hours (7.569 days)
Removal In Wastewater Treatment:
Total removal: 91.46 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.38 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0389 0.259 1000
Water 19.3 360 1000
Soil 79.7 720 1000
Sediment 1.03 3.24e+003 0
Persistence Time: 421 hr