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: 000119-61-9
SMILES : O=C(c(cccc1)c1)c(cccc2)c2
CHEM : Methanone, diphenyl-
MOL FOR: C13 H10 O1
MOL WT : 182.22
------------------------------ 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) = 3.15
Log Kow (Exper. database match) = 3.18
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 299.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 63.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000906 (Modified Grain method)
VP (Pa, 25 deg C) : 0.121 (Modified Grain method)
MP (exp database): 47.8 deg C
BP (exp database): 305.4 deg C
VP (exp database): 1.93E-03 mm Hg (2.57E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.00324 mm Hg (25 deg C, exp database VP )
: 0.432 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 103.3
log Kow used: 3.18 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 137 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 137 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.94E-006 atm-m3/mole (1.97E-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: 2.103E-006 atm-m3/mole (2.131E-001 Pa-m3/mole)
VP: 0.000906 mm Hg (source: MPBPVP)
WS: 103 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.18 (exp database)
Log Kaw used: -4.101 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.281
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9238
Biowin2 (Non-Linear Model) : 0.9725
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8180 (weeks )
Biowin4 (Primary Survey Model) : 3.5724 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3699
Biowin6 (MITI Non-Linear Model): 0.3318
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0737
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): 0.432 Pa (0.00324 mm Hg)
Log Koa (Koawin est ): 7.281
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.94E-006
Octanol/air (Koa) model: 4.69E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000251
Mackay model : 0.000555
Octanol/air (Koa) model: 0.000375
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.5549 E-12 cm3/molecule-sec
Half-Life = 3.009 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 36.105 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000403 (Junge-Pankow, Mackay avg)
0.000375 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1137 L/kg (MCI method)
Log Koc: 3.056 (MCI method)
Koc : 758 L/kg (Kow method)
Log Koc: 2.880 (Kow method)
Experimental Log Koc: 2.63 (database)
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 = 1.180 (BCF = 15.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6051 days (HL = 0.2482 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.379 (BCF = 23.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.379 (BAF = 23.93)
log Kow used: 3.18 (expkow database)
Volatilization from Water:
Henry LC: 1.94E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 408.8 hours (17.03 days)
Half-Life from Model Lake : 4572 hours (190.5 days)
Removal In Wastewater Treatment:
Total removal: 7.65 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.40 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.13 72.2 1000
Water 23.4 360 1000
Soil 72.5 720 1000
Sediment 0.927 3.24e+003 0
Persistence Time: 500 hr