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CAS Number: 2451-01-6
SMILES : OC(C)(C)C1CCC(C)(O)CC1
CHEM : TERPIN HYDRATE
MOL FOR: C10 H20 O2
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000207 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0276 (Modified Grain method)
MP (exp database): 116 deg C
Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)
: 0.219 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 625
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+004 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 1000 mg/L (20 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol (Exper. database match) = 4000 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 52183 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.56E-007 atm-m3/mole (5.63E-002 Pa-m3/mole)
Group Method: 1.41E-010 atm-m3/mole (1.43E-005 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: 7.507E-008 atm-m3/mole (7.607E-003 Pa-m3/mole)
VP: 0.000207 mm Hg (source: MPBPVP)
WS: 625 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: -4.643 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.963
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2977
Biowin2 (Non-Linear Model) : 0.0530
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2923 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4275
Biowin6 (MITI Non-Linear Model): 0.3155
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5117
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): 0.219 Pa (0.00164 mm Hg)
Log Koa (Koawin est ): 6.963
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-005
Octanol/air (Koa) model: 2.25E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000495
Mackay model : 0.0011
Octanol/air (Koa) model: 0.00018
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.5406 E-12 cm3/molecule-sec
Half-Life = 0.436 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.230 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000796 (Junge-Pankow, Mackay avg)
0.00018 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (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 v3.01):
Log BCF from regression-based method = 1.198 (BCF = 15.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7294 days (HL = 0.1865 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.223 (BCF = 16.72)
Log BAF Arnot-Gobas method (upper trophic) = 1.223 (BAF = 16.72)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 5.56E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1383 hours (57.64 days)
Half-Life from Model Lake : 1.52E+004 hours (633.4 days)
Removal In Wastewater Treatment:
Total removal: 2.71 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.58 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.673 10.5 1000
Water 43 900 1000
Soil 56.2 1.8e+003 1000
Sediment 0.103 8.1e+003 0
Persistence Time: 671 hr