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CAS Number: 102-08-9
SMILES : N(c(cccc1)c1)C(=S)Nc(cccc2)c2
CHEM : Thiourea, N,N -diphenyl-
MOL FOR: C13 H12 N2 S1
MOL WT : 228.31
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 3.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 124.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.77E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00037 (Modified Grain method)
MP (exp database): 154.5 deg C
Subcooled liquid VP: 5.83E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00777 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 55.99
log Kow used: 3.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.048382 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Thioureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.81E-008 atm-m3/mole (4.87E-003 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: 1.486E-008 atm-m3/mole (1.506E-003 Pa-m3/mole)
VP: 2.77E-006 mm Hg (source: MPBPVP)
WS: 56 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.21 (KowWin est)
Log Kaw used: -5.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1052
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6844 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7335 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2417
Biowin6 (MITI Non-Linear Model): 0.1215
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2497
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): 0.00777 Pa (5.83E-005 mm Hg)
Log Koa (Koawin est ): 8.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000386
Octanol/air (Koa) model: 0.000202
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0137
Mackay model : 0.03
Octanol/air (Koa) model: 0.0159
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 85.3159 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.504 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0218 (Junge-Pankow, Mackay avg)
0.0159 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1184 L/kg (MCI method)
Log Koc: 3.073 (MCI method)
Koc : 907.5 L/kg (Kow method)
Log Koc: 2.958 (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 = 1.787 (BCF = 61.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1282 days (HL = 0.07444 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.423 (BCF = 26.49)
Log BAF Arnot-Gobas method (upper trophic) = 1.423 (BAF = 26.49)
log Kow used: 3.21 (estimated)
Volatilization from Water:
Henry LC: 4.81E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.839E+004 hours (766.4 days)
Half-Life from Model Lake : 2.008E+005 hours (8366 days)
Removal In Wastewater Treatment:
Total removal: 7.93 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.79 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 0.0957 3.01 1000
Water 16.4 900 1000
Soil 82.4 1.8e+003 1000
Sediment 1.09 8.1e+003 0
Persistence Time: 1.19e+003 hr