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CAS Num: 000062-56-6
SMILES : NC(=S)N
CHEM : Thiourea
MOL FOR: C1 H4 N2 S1
MOL WT : 76.12
------------------------------ 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) = -1.31
Log Kow (Exper. database match) = -1.08
Exper. Ref: GOVERS,H ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 157.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0585 (Modified Grain method)
VP (Pa, 25 deg C) : 7.81 (Modified Grain method)
MP (exp database): 182 deg C
VP (exp database): 2.80E-03 mm Hg (3.73E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.1 mm Hg (25 deg C, exp database VP )
: 13.3 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.542e+005
log Kow used: -1.08 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.42e+005 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66602 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Thioureas
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-007 atm-m3/mole (1.60E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.98E-09 atm-m3/mole (2.01E-004 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: 1.057E-008 atm-m3/mole (1.071E-003 Pa-m3/mole)
VP: 0.0585 mm Hg (source: MPBPVP)
WS: 5.54E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.08 (exp database)
Log Kaw used: -7.092 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.012
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9215
Biowin2 (Non-Linear Model) : 0.9902
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9768 (weeks )
Biowin4 (Primary Survey Model) : 3.9433 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6123
Biowin6 (MITI Non-Linear Model): 0.7710
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2682
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 13.3 Pa (0.1 mm Hg)
Log Koa (Koawin est ): 6.012
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-007
Octanol/air (Koa) model: 2.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.13E-006
Mackay model : 1.8E-005
Octanol/air (Koa) model: 2.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.0000 E-12 cm3/molecule-sec
Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.056 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.31E-005 (Junge-Pankow, Mackay avg)
2.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 8.562 L/kg (MCI method)
Log Koc: 0.933 (MCI method)
Koc : 4.248 L/kg (Kow method)
Log Koc: 0.628 (Kow method)
Experimental Log Koc: 0.85 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6594 days (HL = 0.002191 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)
log Kow used: -1.08 (expkow database)
Volatilization from Water:
Henry LC: 1.98E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.58E+005 hours (1.075E+004 days)
Half-Life from Model Lake : 2.814E+006 hours (1.173E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.0402 6.11 1000
Water 31.9 360 1000
Soil 68 720 1000
Sediment 0.0698 3.24e+003 0
Persistence Time: 611 hr