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CAS Num: 000103-29-7
SMILES : c(cccc1)(c1)CCc(cccc2)c2
CHEM : Benzene, 1,1 -(1,2-ethanediyl)bis-
MOL FOR: C14 H14
MOL WT : 182.27
------------------------------ 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) = 4.74
Log Kow (Exper. database match) = 4.79
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 40.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00254 (Modified Grain method)
VP (Pa, 25 deg C) : 0.338 (Modified Grain method)
MP (exp database): 52.5 deg C
BP (exp database): 284 deg C
VP (exp database): 7.28E-03 mm Hg (9.71E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0136 mm Hg (25 deg C, exp database VP )
: 1.82 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.357
log Kow used: 4.79 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.3 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.9939 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.37E-004 atm-m3/mole (6.46E+001 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+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: 1.398E-004 atm-m3/mole (1.417E+001 Pa-m3/mole)
VP: 0.00254 mm Hg (source: MPBPVP)
WS: 4.36 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (exp database)
Log Kaw used: -1.584 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.374
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0263
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6907 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4575 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1407
Biowin6 (MITI Non-Linear Model): 0.1438
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0746
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.0965
BioHC Half-Life (days) : 12.4886
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.81 Pa (0.0136 mm Hg)
Log Koa (Koawin est ): 6.374
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.65E-006
Octanol/air (Koa) model: 5.81E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.98E-005
Mackay model : 0.000132
Octanol/air (Koa) model: 4.65E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.9878 E-12 cm3/molecule-sec
Half-Life = 0.892 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.707 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.6E-005 (Junge-Pankow, Mackay avg)
4.65E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.669E+004 L/kg (MCI method)
Log Koc: 4.223 (MCI method)
Koc : 1.435E+004 L/kg (Kow method)
Log Koc: 4.157 (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 v3.00):
Log BCF from regression-based method = 2.827 (BCF = 672.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2473 days (HL = 0.5659 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.361 (BCF = 229.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.361 (BAF = 229.7)
log Kow used: 4.79 (expkow database)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.627 hours
Half-Life from Model Lake : 174.6 hours (7.275 days)
Removal In Wastewater Treatment:
Total removal: 71.10 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 68.24 percent
Total to Air: 2.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.974 21.4 1000
Water 10.5 900 1000
Soil 78.4 1.8e+003 1000
Sediment 10.1 8.1e+003 0
Persistence Time: 1.1e+003 hr