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CAS Number: 96-24-2
SMILES : OCC(O)CCL
CHEM : 1,2-Propanediol, 3-chloro-
MOL FOR: C3 H7 CL1 O2
MOL WT : 110.54
------------------------------ 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) = -0.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.44 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.55 (Mean VP of Antoine & Grain methods)
BP (exp database): 116 @ 11 mm Hg deg C
VP (exp database): 2.00E-01 mm Hg (2.67E+001 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.06e+005
log Kow used: -0.53 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: LANDE,SS ET AL. (1980)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halo Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.11E-008 atm-m3/mole (6.19E-003 Pa-m3/mole)
Group Method: 2.81E-012 atm-m3/mole (2.85E-007 Pa-m3/mole)
Exper Database: 2.91E-08 atm-m3/mole (2.95E-003 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: 1.264E-008 atm-m3/mole (1.281E-003 Pa-m3/mole)
VP: 0.0266 mm Hg (source: MPBPVP)
WS: 3.06E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.53 (KowWin est)
Log Kaw used: -5.925 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.395
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9010
Biowin2 (Non-Linear Model) : 0.8608
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1016 (weeks )
Biowin4 (Primary Survey Model) : 3.8465 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7548
Biowin6 (MITI Non-Linear Model): 0.8120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9731
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): 26.7 Pa (0.2 mm Hg)
Log Koa (Koawin est ): 5.395
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 6.1E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-006
Mackay model : 9E-006
Octanol/air (Koa) model: 4.88E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.7440 E-12 cm3/molecule-sec
Half-Life = 1.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.574 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.53E-006 (Junge-Pankow, Mackay avg)
4.88E-006 (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 : 0.6443 L/kg (Kow method)
Log Koc: -0.191 (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) = -1.8880 days (HL = 0.01294 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9038)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9038)
log Kow used: -0.53 (estimated)
Volatilization from Water:
Henry LC: 2.91E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.115E+004 hours (881.4 days)
Half-Life from Model Lake : 2.309E+005 hours (9619 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.566 33.1 1000
Water 39.2 360 1000
Soil 60.1 720 1000
Sediment 0.0734 3.24e+003 0
Persistence Time: 526 hr