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CAS Number: 106-89-8
SMILES : O(C1CCL)C1
CHEM : Oxirane, (chloromethyl)-
MOL FOR: C3 H5 CL1 O1
MOL WT : 92.53
------------------------------ 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) = 0.63
Log Kow (Exper. database match) = 0.45
Exper. Ref: DENEER,JW ET AL. (1988)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 99.01 (Adapted Stein & Brown method)
Melting Pt (deg C): -65.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 17.9 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.38E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -26 deg C
BP (exp database): 117 deg C
VP (exp database): 1.64E+01 mm Hg (2.19E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.063e+004
log Kow used: 0.45 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 6.59e+004 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 64047 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Halo Epoxides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-005 atm-m3/mole (5.70E+000 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-001 Pa-m3/mole)
Exper Database: 3.04E-05 atm-m3/mole (3.08E+000 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: 4.304E-005 atm-m3/mole (4.361E+000 Pa-m3/mole)
VP: 17.9 mm Hg (source: MPBPVP)
WS: 5.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.45 (exp database)
Log Kaw used: -2.906 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.356
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2447
Biowin2 (Non-Linear Model) : 0.0269
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8129 (weeks )
Biowin4 (Primary Survey Model) : 3.6039 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5210
Biowin6 (MITI Non-Linear Model): 0.4121
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5096
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): 2.19E+003 Pa (16.4 mm Hg)
Log Koa (Koawin est ): 3.356
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-009
Octanol/air (Koa) model: 5.57E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.96E-008
Mackay model : 1.1E-007
Octanol/air (Koa) model: 4.46E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5643 E-12 cm3/molecule-sec
Half-Life = 18.953 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.97E-008 (Junge-Pankow, Mackay avg)
4.46E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.907 L/kg (MCI method)
Log Koc: 0.996 (MCI method)
Koc : 12.12 L/kg (Kow method)
Log Koc: 1.083 (Kow method)
Experimental Log Koc: 1 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 6.321E-004 L/mol-sec
Ka Half-Life at pH 7: 347.450 years
(Total Ka applies to epoxide(s) only)
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) = -1.1655 days (HL = 0.06832 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.046 (BCF = 1.112)
Log BAF Arnot-Gobas method (upper trophic) = 0.046 (BAF = 1.112)
log Kow used: 0.45 (expkow database)
Volatilization from Water:
Henry LC: 3.04E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 19.51 hours
Half-Life from Model Lake : 293.5 hours (12.23 days)
Removal In Wastewater Treatment:
Total removal: 3.47 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.74 percent
Total to Air: 1.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 10.1 583 1000
Water 37.4 360 1000
Soil 52.5 720 1000
Sediment 0.0841 3.24e+003 0
Persistence Time: 367 hr