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CAS Number: 76607-95-9
SMILES : Oc1c(C=CC=CCCCCCCCCCCCCC)cccc1O
CHEM :
MOL FOR: C23 H36 O2
MOL WT : 344.54
------------------------------ 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) = 9.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 460.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.19E-008 (Modified Grain method)
Subcooled liquid VP: 8.17E-009 mm Hg (25 deg C, Mod-Grain method)
: 1.09E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0005159
log Kow used: 9.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0036209 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-009 atm-m3/mole (1.80E-004 Pa-m3/mole)
Group Method: 1.38E-009 atm-m3/mole (1.39E-004 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: 1.441E-007 atm-m3/mole (1.460E-002 Pa-m3/mole)
VP: 1.64E-010 mm Hg (source: MPBPVP)
WS: 0.000516 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 9.01 (KowWin est)
Log Kaw used: -7.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.150
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9236
Biowin2 (Non-Linear Model) : 0.8553
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8489 (weeks )
Biowin4 (Primary Survey Model) : 3.6991 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4584
Biowin6 (MITI Non-Linear Model): 0.3108
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3317
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): 1.09E-006 Pa (8.17E-009 mm Hg)
Log Koa (Koawin est ): 16.150
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.75
Octanol/air (Koa) model: 3.47E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.99
Mackay model : 0.995
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 180.4459 E-12 cm3/molecule-sec
Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.711 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 63.180000 E-17 cm3/molecule-sec
Half-Life = 0.018 Days (at 7E11 mol/cm3)
Half-Life = 26.120 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.993 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.226E+006 L/kg (MCI method)
Log Koc: 6.794 (MCI method)
Koc : 1.748E+006 L/kg (Kow method)
Log Koc: 6.242 (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 = 2.544 (BCF = 349.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7386 days (HL = 5.478 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.057 (BCF = 11.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.746 (BAF = 557)
log Kow used: 9.01 (estimated)
Volatilization from Water:
Henry LC: 1.38E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.875E+005 hours (3.281E+004 days)
Half-Life from Model Lake : 8.591E+006 hours (3.58E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0217 0.333 1000
Water 12.8 360 1000
Soil 48.9 720 1000
Sediment 38.3 3.24e+003 0
Persistence Time: 720 hr