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: 1709-70-2
SMILES : Oc(c(cc1Cc(c(C)c(c2C)Cc(cc(c3O)C(C)(C)C)cc3C(C)(C)C)c(C)c2Cc(cc(c4O)C
(C)(C)C)cc4C(C)(C)C)C(C)(C)C)c(c1)C(C)(C)C
CHEM : PHENOL, 4,4',4"-[(2,4,6-TRIMETHYL-1,3,5-BENZENETRIYL)TRIS(METHYLENE)]
MOL FOR: C54 H78 O3
MOL WT : 775.22
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 17.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 821.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.14E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 4.18E-020 (Modified Grain method)
MP (exp database): 244.0 deg C
Subcooled liquid VP: 7.41E-020 mm Hg (25 deg C, Mod-Grain method)
: 9.87E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.113e-014
log Kow used: 17.17 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2 mg/L (25 deg C)
Exper. Ref: HEDOC
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.7522e-007 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols, Poly
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.71E-015 atm-m3/mole (1.73E-010 Pa-m3/mole)
Group Method: 7.56E-018 atm-m3/mole (7.66E-013 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: 3.515E-009 atm-m3/mole (3.561E-004 Pa-m3/mole)
VP: 3.14E-022 mm Hg (source: MPBPVP)
WS: 9.11E-014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 17.17 (KowWin est)
Log Kaw used: -13.155 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.325
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0496
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): -0.0666 (recalcitrant)
Biowin4 (Primary Survey Model) : 1.5165 (recalcitrant)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.9818
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -4.4127
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): 9.88E-018 Pa (7.41E-020 mm Hg)
Log Koa (Koawin est ): 30.325
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.04E+011
Octanol/air (Koa) model: 5.19E+017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 117.9438 E-12 cm3/molecule-sec
Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.088 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1E+010 L/kg (MCI method)
Log Koc: 13.626 (MCI method)
Koc : 8.373E+010 L/kg (Kow method)
Log Koc: 10.923 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6395 days (HL = 436 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.905)
log Kow used: 17.17 (estimated)
Volatilization from Water:
Henry LC: 7.56E-018 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.156E+014 hours (8.984E+012 days)
Half-Life from Model Lake : 2.352E+015 hours (9.801E+013 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 0.0195 2.18 1000
Water 6.1 4.32e+003 1000
Soil 93.9 8.64e+003 1000
Sediment 0.00107 3.89e+004 0
Persistence Time: 4.76e+003 hr