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CAS Num: 000101-81-5
SMILES : c(cccc1)(c1)Cc(cccc2)c2
CHEM : Benzene, 1,1 -methylenebis-
MOL FOR: C13 H12
MOL WT : 168.24
------------------------------ 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) = 4.02
Log Kow (Exper. database match) = 4.14
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 269.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0122 (Modified Grain method)
VP (Pa, 25 deg C) : 1.63 (Modified Grain method)
MP (exp database): 25.2 deg C
BP (exp database): 265.0 deg C
VP (exp database): 8.21E-03 mm Hg (1.09E+000 Pa) at 25 deg C
Subcooled liquid VP: 0.00825 mm Hg (25 deg C, exp database VP )
: 1.1 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 18.26
log Kow used: 4.14 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 14.1 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.1592 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-004 atm-m3/mole (4.86E+001 Pa-m3/mole)
Group Method: 9.52E-005 atm-m3/mole (9.64E+000 Pa-m3/mole)
Exper Database: 1.29E-04 atm-m3/mole (1.31E+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: 1.479E-004 atm-m3/mole (1.499E+001 Pa-m3/mole)
VP: 0.0122 mm Hg (source: MPBPVP)
WS: 18.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.14 (exp database)
Log Kaw used: -2.278 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.418
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9783
Biowin2 (Non-Linear Model) : 0.9918
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7966 (weeks )
Biowin4 (Primary Survey Model) : 3.5463 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2381
Biowin6 (MITI Non-Linear Model): 0.2219
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1964
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.9191
BioHC Half-Life (days) : 8.3005
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.1 Pa (0.00825 mm Hg)
Log Koa (Koawin est ): 6.418
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.73E-006
Octanol/air (Koa) model: 6.43E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.85E-005
Mackay model : 0.000218
Octanol/air (Koa) model: 5.14E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6241 E-12 cm3/molecule-sec
Half-Life = 1.007 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000158 (Junge-Pankow, Mackay avg)
5.14E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9160 L/kg (MCI method)
Log Koc: 3.962 (MCI method)
Koc : 3915 L/kg (Kow method)
Log Koc: 3.593 (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 = 2.399 (BCF = 250.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2526 days (HL = 0.559 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.309 (BCF = 203.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.309 (BAF = 203.7)
log Kow used: 4.14 (expkow database)
Volatilization from Water:
Henry LC: 0.000129 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 7.211 hours
Half-Life from Model Lake : 187.4 hours (7.809 days)
Removal In Wastewater Treatment:
Total removal: 39.86 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 35.69 percent
Total to Air: 3.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.24 24.2 1000
Water 18.8 360 1000
Soil 73.8 720 1000
Sediment 5.14 3.24e+003 0
Persistence Time: 468 hr