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CAS Number: 613-33-2
SMILES : c1cc(C)ccc1c2ccc(C)cc2
CHEM : 1,1'-Biphenyl, 4,4'-dimethyl-
MOL FOR: C14 H14
MOL WT : 182.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.85
Log Kow (Exper. database match) = 5.09
Exper. Ref: DOUCETTE,WJ & ANDREN,AW (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 303.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000256 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0342 (Modified Grain method)
MP (exp database): 125 deg C
BP (exp database): 295 deg C
Subcooled liquid VP: 0.00254 mm Hg (25 deg C, Mod-Grain method)
: 0.339 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.415
log Kow used: 5.09 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.175 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0487 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.04E-004 atm-m3/mole (5.11E+001 Pa-m3/mole)
Group Method: 4.88E-004 atm-m3/mole (4.95E+001 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: 2.542E-005 atm-m3/mole (2.576E+000 Pa-m3/mole)
VP: 0.000256 mm Hg (source: MPBPVP)
WS: 2.42 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.09 (exp database)
Log Kaw used: -1.686 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7701
Biowin2 (Non-Linear Model) : 0.8285
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6467 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4477 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3186
Biowin6 (MITI Non-Linear Model): 0.2386
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6709
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4812
BioHC Half-Life (days) : 30.2845
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.339 Pa (0.00254 mm Hg)
Log Koa (Koawin est ): 6.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.86E-006
Octanol/air (Koa) model: 1.47E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00032
Mackay model : 0.000708
Octanol/air (Koa) model: 0.000117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.5768 E-12 cm3/molecule-sec
Half-Life = 1.247 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.965 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000514 (Junge-Pankow, Mackay avg)
0.000117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.32E+004 L/kg (MCI method)
Log Koc: 4.121 (MCI method)
Koc : 2.613E+004 L/kg (Kow method)
Log Koc: 4.417 (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 = 3.025 (BCF = 1060 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3408 days (HL = 21.92 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.660 (BCF = 4566)
Log BAF Arnot-Gobas method (upper trophic) = 4.065 (BAF = 1.163e+004)
log Kow used: 5.09 (expkow database)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.997 hours
Half-Life from Model Lake : 145.9 hours (6.079 days)
Removal In Wastewater Treatment:
Total removal: 81.49 percent
Total biodegradation: 0.66 percent
Total sludge adsorption: 77.88 percent
Total to Air: 2.94 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.43 29.9 1000
Water 9.34 900 1000
Soil 82.1 1.8e+003 1000
Sediment 7.1 8.1e+003 0
Persistence Time: 1.04e+003 hr