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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

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