This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 1117-86-8
SMILES : OCC(O)CCCCCC
CHEM : 1,2-OCTANEDIOL
MOL FOR: C8 H18 O2
MOL WT : 146.23
------------------------------ 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) = 1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00163 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.217 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2933
log Kow used: 1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35062 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.16E-007 atm-m3/mole (7.25E-002 Pa-m3/mole)
Group Method: 7.39E-010 atm-m3/mole (7.48E-005 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: 1.069E-007 atm-m3/mole (1.083E-002 Pa-m3/mole)
VP: 0.00163 mm Hg (source: MPBPVP)
WS: 2.93E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (KowWin est)
Log Kaw used: -4.534 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.204
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1038
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4943 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1647 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8456
Biowin6 (MITI Non-Linear Model): 0.9432
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6944
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): 0.212 Pa (0.00159 mm Hg)
Log Koa (Koawin est ): 6.204
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E-005
Octanol/air (Koa) model: 3.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000511
Mackay model : 0.00113
Octanol/air (Koa) model: 3.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.5418 E-12 cm3/molecule-sec
Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.958 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000821 (Junge-Pankow, Mackay avg)
3.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 10.62 L/kg (Kow method)
Log Koc: 1.026 (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 = 0.771 (BCF = 5.904 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2877 days (HL = 0.05156 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.584 (BCF = 3.837)
Log BAF Arnot-Gobas method (upper trophic) = 0.584 (BAF = 3.837)
log Kow used: 1.67 (estimated)
Volatilization from Water:
Henry LC: 7.16E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 990.1 hours (41.25 days)
Half-Life from Model Lake : 1.09E+004 hours (454.3 days)
Removal In Wastewater Treatment:
Total removal: 2.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.87 11.9 1000
Water 36.8 208 1000
Soil 61.3 416 1000
Sediment 0.0775 1.87e+003 0
Persistence Time: 257 hr