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 Num: 000644-08-6
SMILES : c1ccccc1c2ccc(C)cc2
CHEM : 1,1 -Biphenyl, 4-methyl-
MOL FOR: C13 H12
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.30
Log Kow (Exper. database match) = 4.63
Exper. Ref: DOUCETTE,WJ & ANDREN,AW (1987)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 288.36 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00642 (Modified Grain method)
VP (Pa, 25 deg C) : 0.856 (Modified Grain method)
MP (exp database): 49.5 deg C
BP (exp database): 267.5 deg C
Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)
: 1.44 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.968
log Kow used: 4.63 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.05 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2452 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.57E-004 atm-m3/mole (4.63E+001 Pa-m3/mole)
Group Method: 4.55E-004 atm-m3/mole (4.62E+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: 2.040E-004 atm-m3/mole (2.067E+001 Pa-m3/mole)
VP: 0.00642 mm Hg (source: MPBPVP)
WS: 6.97 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (exp database)
Log Kaw used: -1.729 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.359
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8502
Biowin2 (Non-Linear Model) : 0.9524
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7745 (weeks )
Biowin4 (Primary Survey Model) : 3.5414 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3270
Biowin6 (MITI Non-Linear Model): 0.2803
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1764
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.4863
BioHC Half-Life (days) : 30.6401
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.44 Pa (0.0108 mm Hg)
Log Koa (Koawin est ): 6.359
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-006
Octanol/air (Koa) model: 5.61E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-005
Mackay model : 0.000167
Octanol/air (Koa) model: 4.49E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.6758 E-12 cm3/molecule-sec
Half-Life = 1.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.722 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000121 (Junge-Pankow, Mackay avg)
4.49E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8229 L/kg (MCI method)
Log Koc: 3.915 (MCI method)
Koc : 1.042E+004 L/kg (Kow method)
Log Koc: 4.018 (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 = 2.722 (BCF = 527.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8077 days (HL = 6.422 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.208 (BCF = 1613)
Log BAF Arnot-Gobas method (upper trophic) = 3.240 (BAF = 1736)
log Kow used: 4.63 (expkow database)
Volatilization from Water:
Henry LC: 0.000455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.993 hours
Half-Life from Model Lake : 141.4 hours (5.892 days)
Removal In Wastewater Treatment:
Total removal: 66.26 percent
Total biodegradation: 0.53 percent
Total sludge adsorption: 59.62 percent
Total to Air: 6.12 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.27 33.4 1000
Water 16.3 360 1000
Soil 76.4 720 1000
Sediment 4.03 3.24e+003 0
Persistence Time: 449 hr