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CAS Number: 111-91-1
SMILES : O(CCCL)COCCCL
CHEM : Ethane, 1,1'- methylenebis(oxy) bis 2-chloro-
MOL FOR: C5 H10 CL2 O2
MOL WT : 173.04
------------------------------ 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) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 214.16 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.145 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 19.4 (Mean VP of Antoine & Grain methods)
MP (exp database): -32 deg C
BP (exp database): 218 deg C
VP (exp database): 1.32E-01 mm Hg (1.76E+001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4658
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 7800 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10752 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Halo Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-005 atm-m3/mole (1.12E+000 Pa-m3/mole)
Group Method: 1.69E-007 atm-m3/mole (1.71E-002 Pa-m3/mole)
Exper Database: 3.85E-06 atm-m3/mole (3.90E-001 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: 7.088E-006 atm-m3/mole (7.182E-001 Pa-m3/mole)
VP: 0.145 mm Hg (source: MPBPVP)
WS: 4.66E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -3.803 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.103
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2523
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4531 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3774 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4495
Biowin6 (MITI Non-Linear Model): 0.1400
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4222
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 17.6 Pa (0.132 mm Hg)
Log Koa (Koawin est ): 5.103
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.7E-007
Octanol/air (Koa) model: 3.11E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.16E-006
Mackay model : 1.36E-005
Octanol/air (Koa) model: 2.49E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.5206 E-12 cm3/molecule-sec
Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.067 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.9E-006 (Junge-Pankow, Mackay avg)
2.49E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.38 L/kg (MCI method)
Log Koc: 1.158 (MCI method)
Koc : 29.04 L/kg (Kow method)
Log Koc: 1.463 (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 = 0.522 (BCF = 3.324 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7867 days (HL = 0.1634 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.428 (BCF = 2.677)
Log BAF Arnot-Gobas method (upper trophic) = 0.428 (BAF = 2.677)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 3.85E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 201.4 hours (8.391 days)
Half-Life from Model Lake : 2307 hours (96.14 days)
Removal In Wastewater Treatment:
Total removal: 2.14 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.8 34.1 1000
Water 40.2 900 1000
Soil 57.9 1.8e+003 1000
Sediment 0.104 8.1e+003 0
Persistence Time: 675 hr