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CAS Number: 69729-17-5
SMILES : CC(C)CCCC(C)CCCC(C)CCCC(C)O
CHEM : 6,10,14-trimethylpentadecan-2-ol
MOL FOR: C18 H38 O1
MOL WT : 270.50
------------------------------ 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) = 7.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 321.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00419 (Modified Grain method)
Subcooled liquid VP: 3.42E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00457 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.02693
log Kow used: 7.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.053582 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.27E-004 atm-m3/mole (5.34E+001 Pa-m3/mole)
Group Method: 3.54E-003 atm-m3/mole (3.58E+002 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: 4.150E-004 atm-m3/mole (4.205E+001 Pa-m3/mole)
VP: 3.14E-005 mm Hg (source: MPBPVP)
WS: 0.0269 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.42 (KowWin est)
Log Kaw used: -1.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7775
Biowin2 (Non-Linear Model) : 0.5709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7614 (weeks )
Biowin4 (Primary Survey Model) : 3.5869 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3126
Biowin6 (MITI Non-Linear Model): 0.3283
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1415
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): 0.00456 Pa (3.42E-005 mm Hg)
Log Koa (Koawin est ): 9.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000658
Octanol/air (Koa) model: 0.0003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0232
Mackay model : 0.05
Octanol/air (Koa) model: 0.0234
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3018 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.236 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0366 (Junge-Pankow, Mackay avg)
0.0234 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8483 L/kg (MCI method)
Log Koc: 3.929 (MCI method)
Koc : 4.148E+004 L/kg (Kow method)
Log Koc: 4.618 (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 = 3.321 (BCF = 2092 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6672 days (HL = 4.647 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.457 (BCF = 286.4)
Log BAF Arnot-Gobas method (upper trophic) = 3.685 (BAF = 4841)
log Kow used: 7.42 (estimated)
Volatilization from Water:
Henry LC: 0.000527 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.505 hours
Half-Life from Model Lake : 176.1 hours (7.34 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.17 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.966 8.47 1000
Water 20.2 360 1000
Soil 76.6 720 1000
Sediment 2.24 3.24e+003 0
Persistence Time: 450 hr