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CAS Number: 953030-84-7
SMILES : CC(C)N1C(=NC(C)(C)C)SCN(C1(=O))c2ccccc2
CHEM :
MOL FOR: C16 H23 N3 O1 S1
MOL WT : 305.44
------------------------------ 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) = 4.30
Log Kow (Exper. database match) = 4.30
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 408.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 151.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.45E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000113 (Modified Grain method)
MP (exp database): 105 deg C
VP (exp database): 9.40E-06 mm Hg (1.25E-003 Pa) at 25 deg C
Subcooled liquid VP: 5.81E-005 mm Hg (25 deg C, exp database VP )
: 0.00775 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.427
log Kow used: 4.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.9 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.8245 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.95E-009 atm-m3/mole (9.07E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.20E-06 atm-m3/mole (4.26E-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: 1.399E-007 atm-m3/mole (1.418E-002 Pa-m3/mole)
VP: 8.45E-007 mm Hg (source: MPBPVP)
WS: 2.43 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.30 (exp database)
Log Kaw used: -3.765 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5463
Biowin2 (Non-Linear Model) : 0.2222
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3341 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2585 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1167
Biowin6 (MITI Non-Linear Model): 0.0063
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4408
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): 0.00775 Pa (5.81E-005 mm Hg)
Log Koa (Koawin est ): 8.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000387
Octanol/air (Koa) model: 2.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0138
Mackay model : 0.0301
Octanol/air (Koa) model: 0.00228
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.7762 E-12 cm3/molecule-sec
Half-Life = 0.199 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.387 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0219 (Junge-Pankow, Mackay avg)
0.00228 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3473 L/kg (MCI method)
Log Koc: 3.541 (MCI method)
Koc : 1608 L/kg (Kow method)
Log Koc: 3.206 (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 = 2.504 (BCF = 319.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1205 days (HL = 0.07576 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.512 (BCF = 32.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.512 (BAF = 32.51)
log Kow used: 4.30 (expkow database)
Volatilization from Water:
Henry LC: 4.2E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 245.4 hours (10.23 days)
Half-Life from Model Lake : 2824 hours (117.7 days)
Removal In Wastewater Treatment:
Total removal: 45.36 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 44.79 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.198 4.77 1000
Water 16.9 900 1000
Soil 79.6 1.8e+003 1000
Sediment 3.36 8.1e+003 0
Persistence Time: 1.09e+003 hr