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CAS Number: 1071-83-6
SMILES : OC(=O)CNCP(O)(O)=O
CHEM : Glycine, N-(phosphonomethyl)-
MOL FOR: C3 H8 N1 O5 P1
MOL WT : 169.07
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -4.77
Log Kow (Exper. database match) = -3.40
Exper. Ref: SANGSTER (2006)
Log Kow (Exper. database match) = -5.40
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 417.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 204.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.25E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.66E-007 (Modified Grain method)
MP (exp database): 149 deg C
VP (exp database): 1.58E-08 mm Hg (2.11E-006 Pa) at 25 deg C
Subcooled liquid VP: 2.66E-007 mm Hg (25 deg C, exp database VP )
: 3.55E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -5.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.05e+004 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol (Exper. database match) = 1.05e+006 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.08E-019 atm-m3/mole (4.14E-014 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.10E-12 atm-m3/mole (2.13E-007 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: 2.781E-016 atm-m3/mole (2.818E-011 Pa-m3/mole)
VP: 1.25E-009 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -5.40 (exp database)
Log Kaw used: -10.066 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.666
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8936
Biowin2 (Non-Linear Model) : 0.9138
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2146 (weeks )
Biowin4 (Primary Survey Model) : 4.0327 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5224
Biowin6 (MITI Non-Linear Model): 0.3438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2521
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): 3.55E-005 Pa (2.66E-007 mm Hg)
Log Koa (Koawin est ): 4.666
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0846
Octanol/air (Koa) model: 1.14E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.753
Mackay model : 0.871
Octanol/air (Koa) model: 9.1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.0008 E-12 cm3/molecule-sec
Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.625 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.812 (Junge-Pankow, Mackay avg)
9.1E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.001693 L/kg (Kow method)
Log Koc: -2.771 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.7949 days (HL = 0.001604 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -5.40 (expkow database)
Volatilization from Water:
Henry LC: 2.1E-012 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.625E+008 hours (1.51E+007 days)
Half-Life from Model Lake : 3.955E+009 hours (1.648E+008 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 0.000641 3.25 1000
Water 37.8 360 1000
Soil 62.2 720 1000
Sediment 0.0707 3.24e+003 0
Persistence Time: 587 hr