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CAS Number: 26896-48-0
SMILES : OCC1CC23C(CC1(CC3)CC2)CO
CHEM : Tricyclodecanedimethanol
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 317.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 95.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.63E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000618 (Modified Grain method)
Subcooled liquid VP: 2.25E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00299 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 476.4
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2977.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-007 atm-m3/mole (1.93E-002 Pa-m3/mole)
Group Method: 5.60E-012 atm-m3/mole (5.68E-007 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: 2.510E-009 atm-m3/mole (2.543E-004 Pa-m3/mole)
VP: 4.63E-006 mm Hg (source: MPBPVP)
WS: 476 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -5.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.427
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6037
Biowin2 (Non-Linear Model) : 0.2710
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6611 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5166 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8278
Biowin6 (MITI Non-Linear Model): 0.8435
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1560
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): 0.003 Pa (2.25E-005 mm Hg)
Log Koa (Koawin est ): 7.427
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.001
Octanol/air (Koa) model: 6.56E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0349
Mackay model : 0.0741
Octanol/air (Koa) model: 0.000525
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.0202 E-12 cm3/molecule-sec
Half-Life = 0.445 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.343 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0545 (Junge-Pankow, Mackay avg)
0.000525 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.24 L/kg (MCI method)
Log Koc: 1.481 (MCI method)
Koc : 24.29 L/kg (Kow method)
Log Koc: 1.385 (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 = 1.198 (BCF = 15.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7484 days (HL = 0.1785 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.218 (BCF = 16.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.218 (BAF = 16.51)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 1.91E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4296 hours (179 days)
Half-Life from Model Lake : 4.698E+004 hours (1958 days)
Removal In Wastewater Treatment:
Total removal: 2.69 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.466 10.7 1000
Water 31.8 900 1000
Soil 67.6 1.8e+003 1000
Sediment 0.106 8.1e+003 0
Persistence Time: 853 hr