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 Num: 009002-93-1
SMILES : CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1
CHEM : Octoxynol
MOL FOR: C16 H26 O2
MOL WT : 250.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 334.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.99 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 932 (Mean VP of Antoine & Grain methods)
MP (exp database): -4 deg C
BP (exp database): 120 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.356
log Kow used: 4.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.787 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.24E-007 atm-m3/mole (1.26E-002 Pa-m3/mole)
Group Method: 7.05E-007 atm-m3/mole (7.15E-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: 4.300E-001 atm-m3/mole (4.357E+004 Pa-m3/mole)
VP: 6.99 mm Hg (source: MPBPVP)
WS: 5.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.86 (KowWin est)
Log Kaw used: -5.295 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.155
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5511
Biowin2 (Non-Linear Model) : 0.3482
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3235 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3862 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6420
Biowin6 (MITI Non-Linear Model): 0.5716
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2232
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): 857 Pa (6.43 mm Hg)
Log Koa (Koawin est ): 10.155
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.5E-009
Octanol/air (Koa) model: 0.00351
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.26E-007
Mackay model : 2.8E-007
Octanol/air (Koa) model: 0.219
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.2158 E-12 cm3/molecule-sec
Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.273 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.03E-007 (Junge-Pankow, Mackay avg)
0.219 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 795.2 L/kg (MCI method)
Log Koc: 2.900 (MCI method)
Koc : 1810 L/kg (Kow method)
Log Koc: 3.258 (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 = 2.620 (BCF = 416.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5235 days (HL = 3.338 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.059 (BCF = 1146)
Log BAF Arnot-Gobas method (upper trophic) = 3.076 (BAF = 1192)
log Kow used: 4.86 (estimated)
Volatilization from Water:
Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1316 hours (54.82 days)
Half-Life from Model Lake : 1.449E+004 hours (603.6 days)
Removal In Wastewater Treatment:
Total removal: 72.78 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.13 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.264 6.54 1000
Water 18.3 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.803 8.1e+003 0
Persistence Time: 1.06e+003 hr