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CAS Number: 13190-97-1
SMILES : OCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C)C)C)C
)C)C
CHEM : 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27
,31,35-nonamethyl-, (all-E)-
MOL FOR: C45 H74 O1
MOL WT : 631.09
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 19.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 671.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 224.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.69E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 7.58E-016 (Modified Grain method)
Subcooled liquid VP: 7.71E-016 mm Hg (25 deg C, Mod-Grain method)
: 1.03E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.587e-015
log Kow used: 19.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.3109e-007 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 : 1.55E+000 atm-m3/mole (1.57E+005 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+001 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: 7.173E-004 atm-m3/mole (7.268E+001 Pa-m3/mole)
VP: 5.69E-018 mm Hg (source: MPBPVP)
WS: 6.59E-015 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 19.55 (KowWin est)
Log Kaw used: 1.802 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6058
Biowin2 (Non-Linear Model) : 0.0079
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9645 (months )
Biowin4 (Primary Survey Model) : 3.0667 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1043
Biowin6 (MITI Non-Linear Model): 0.0010
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0468
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): 1.03E-013 Pa (7.71E-016 mm Hg)
Log Koa (Koawin est ): 17.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.92E+007
Octanol/air (Koa) model: 1.37E+005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 805.2502 E-12 cm3/molecule-sec
Half-Life = 0.013 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.564 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 387.000000 E-17 cm3/molecule-sec
Half-Life = 0.003 Days (at 7E11 mol/cm3)
Half-Life = 4.264 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 10.709 (MCI method)
Koc : 2.125E+011 L/kg (Kow method)
Log Koc: 11.327 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 6.5425 days (HL = 3.487e+006 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: 19.55 (estimated)
Volatilization from Water:
Henry LC: 1.55 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.564 hours
Half-Life from Model Lake : 238.6 hours (9.942 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.00173 0.0581 1000
Water 14 1.44e+003 1000
Soil 86 2.88e+003 1000
Sediment 6.31e-006 1.3e+004 0
Persistence Time: 1.61e+003 hr