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CAS Number: 68610-51-5
SMILES : Oc1c(C(C)(C)C)cc(C)cc1C2CC3CC2C4C3C5CC4C6C5CC7C6C8CC7C=C8
CHEM : Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobu
tylene
MOL FOR: C31 H40 O1
MOL WT : 428.66
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 10.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 492.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 209.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.2E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.26E-009 (Modified Grain method)
Subcooled liquid VP: 5.59E-009 mm Hg (25 deg C, Mod-Grain method)
: 7.46E-007 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.104e-005
log Kow used: 10.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2866e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.09E-006 atm-m3/mole (1.11E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.168E-006 atm-m3/mole (3.210E-001 Pa-m3/mole)
VP: 6.2E-011 mm Hg (source: MPBPVP)
WS: 1.1E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 10.36 (KowWin est)
Log Kaw used: -4.351 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5847
Biowin2 (Non-Linear Model) : 0.0607
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9464 (months )
Biowin4 (Primary Survey Model) : 2.9785 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0919
Biowin6 (MITI Non-Linear Model): 0.0003
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4278
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): 7.45E-007 Pa (5.59E-009 mm Hg)
Log Koa (Koawin est ): 14.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.03
Octanol/air (Koa) model: 126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.5331 E-12 cm3/molecule-sec
Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.205 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.045E+008 L/kg (MCI method)
Log Koc: 8.484 (MCI method)
Koc : 6.643E+006 L/kg (Kow method)
Log Koc: 6.822 (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 = 2.257 (BCF = 180.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.9857 days (HL = 9677 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.562 (BCF = 36.48)
Log BAF Arnot-Gobas method (upper trophic) = 5.252 (BAF = 1.788e+005)
log Kow used: 10.36 (estimated)
Volatilization from Water:
Henry LC: 1.09E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1114 hours (46.43 days)
Half-Life from Model Lake : 1.233E+004 hours (513.7 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 0.0114 0.876 1000
Water 3.66 1.44e+003 1000
Soil 40.6 2.88e+003 1000
Sediment 55.7 1.3e+004 0
Persistence Time: 3.52e+003 hr