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CAS Number: 20294-76-2
SMILES : OCC(O)CCCCCCCCCCCCCCCC
CHEM : 1,2-OCTADECANEDIOL
MOL FOR: C18 H38 O2
MOL WT : 286.50
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 6.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 387.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 119.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.19E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.92E-006 (Modified Grain method)
Subcooled liquid VP: 1.89E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.52E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03501
log Kow used: 6.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29291 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.22E-005 atm-m3/mole (1.23E+000 Pa-m3/mole)
Group Method: 2.34E-008 atm-m3/mole (2.37E-003 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: 2.358E-007 atm-m3/mole (2.389E-002 Pa-m3/mole)
VP: 2.19E-008 mm Hg (source: MPBPVP)
WS: 0.035 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.58 (KowWin est)
Log Kaw used: -3.302 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.882
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0370
Biowin2 (Non-Linear Model) : 0.9535
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1843 (weeks )
Biowin4 (Primary Survey Model) : 3.9624 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9225
Biowin6 (MITI Non-Linear Model): 0.9550
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9543
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.52E-005 Pa (1.89E-007 mm Hg)
Log Koa (Koawin est ): 9.882
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.119
Octanol/air (Koa) model: 0.00187
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.811
Mackay model : 0.905
Octanol/air (Koa) model: 0.13
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.6722 E-12 cm3/molecule-sec
Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.598 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.858 (Junge-Pankow, Mackay avg)
0.13 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1194 L/kg (MCI method)
Log Koc: 3.077 (MCI method)
Koc : 5518 L/kg (Kow method)
Log Koc: 3.742 (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 = 2.637 (BCF = 433.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1038 days (HL = 1.27 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.468 (BCF = 293.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.581 (BAF = 381.4)
log Kow used: 6.58 (estimated)
Volatilization from Water:
Henry LC: 1.22E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 82.96 hours (3.457 days)
Half-Life from Model Lake : 1047 hours (43.62 days)
Removal In Wastewater Treatment:
Total removal: 93.54 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.76 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 0.505 7.2 1000
Water 21.7 360 1000
Soil 77.1 720 1000
Sediment 0.752 3.24e+003 0
Persistence Time: 522 hr