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CAS Number: 70110-59-7
SMILES : CCCCCCCCCCCCCCCCCCCCCc1cc(cc(c1)O)O
CHEM :
MOL FOR: C27 H48 O2
MOL WT : 404.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 11.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 499.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 212.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.95E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 7.93E-010 (Modified Grain method)
Subcooled liquid VP: 5.87E-010 mm Hg (25 deg C, Mod-Grain method)
: 7.82E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.994e-006
log Kow used: 11.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.1793e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.86E-008 atm-m3/mole (1.89E-003 Pa-m3/mole)
Group Method: 9.52E-008 atm-m3/mole (9.64E-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: 1.589E-006 atm-m3/mole (1.610E-001 Pa-m3/mole)
VP: 5.95E-012 mm Hg (source: MPBPVP)
WS: 1.99E-006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.40 (KowWin est)
Log Kaw used: -6.119 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.519
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9496
Biowin2 (Non-Linear Model) : 0.8176
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6411 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5438 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5449
Biowin6 (MITI Non-Linear Model): 0.5586
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6860
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): 7.83E-008 Pa (5.87E-010 mm Hg)
Log Koa (Koawin est ): 17.519
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 38.3
Octanol/air (Koa) model: 8.11E+004
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 228.1798 E-12 cm3/molecule-sec
Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.563 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.595E+007 L/kg (MCI method)
Log Koc: 7.819 (MCI method)
Koc : 3.668E+007 L/kg (Kow method)
Log Koc: 7.564 (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 = 1.371 (BCF = 23.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9357 days (HL = 8.625 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.018 (BCF = 0.9597)
Log BAF Arnot-Gobas method (upper trophic) = 0.950 (BAF = 8.911)
log Kow used: 11.40 (estimated)
Volatilization from Water:
Henry LC: 9.52E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.237E+004 hours (515.6 days)
Half-Life from Model Lake : 1.352E+005 hours (5632 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 0.0444 1.13 1000
Water 16.2 900 1000
Soil 78.7 1.8e+003 1000
Sediment 5.05 8.1e+003 0
Persistence Time: 1.15e+003 hr